Chemical Components in the PDB

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BCR : Summary

Code

BCR

One-letter code

X

Molecule name

BETA-CAROTENE

Systematic names

ProgramVersionName
ACDLabs 10.04 beta,beta-carotene
OpenEye OEToolkits 1.5.0 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

Formula

C40 H56

Formal charge

0

Molecular weight

536.873 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C2=C(C)CCCC2(C)C)C)C)C)C
SMILES CACTVS 3.341 CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)CCC1
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
Canonical SMILES CACTVS 3.341 CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)C)\C)\C

IUPAC InChI

InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

IUPAC InChI key

OENHQHLEOONYIE-JLTXGRSLSA-N
BCR

wwPDB Information

Atom count

96 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



BCR : Atoms of Molecule

Total Number of Atoms: 96
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0
2 C2 C C2 N N N 0
3 C3 C C3 N N N 0
4 C4 C C4 N N N 0
5 C5 C C5 N N N 0
6 C6 C C6 N N N 0
7 C7 C C7 N N N 0
8 C8 C C8 N N N 0
9 C9 C C9 N N N 0
10 C10 C C10 N N N 0
11 C11 C C11 N N N 0
12 C33 C C33 N N N 0
13 C31 C C31 N N N 0
14 C32 C C32 N N N 0
15 C34 C C34 N N N 0
16 C12 C C12 N N N 0
17 C13 C C13 N N N 0
18 C14 C C14 N N N 0
19 C15 C C15 N N N 0
20 C16 C C16 N N N 0
21 C17 C C17 N N N 0
22 C18 C C18 N N N 0
23 C19 C C19 N N N 0
24 C20 C C20 N N N 0
25 C21 C C21 N N N 0
26 C22 C C22 N N N 0
27 C23 C C23 N N N 0
28 C24 C C24 N N N 0
29 C25 C C25 N N N 0
30 C26 C C26 N N N 0
31 C27 C C27 N N N 0
32 C28 C C28 N N N 0
33 C29 C C29 N N N 0
34 C30 C C30 N N N 0
35 C35 C C35 N N N 0
36 C36 C C36 N N N 0
37 C37 C C37 N N N 0
38 C38 C C38 N N N 0
39 C39 C C39 N N N 0
40 C40 C C40 N N N 0
41 HC21 H 1HC2 N N N 0
42 HC22 H 2HC2 N N N 0
43 HC31 H 1HC3 N N N 0
44 HC32 H 2HC3 N N N 0
45 HC41 H 1HC4 N N N 0
46 HC42 H 2HC4 N N N 0
47 HC7 H HC7 N N N 0
48 HC8 H HC8 N N N 0
49 H10C H CH10 N N N 0
50 H11C H CH11 N N N 0
51 H331 H 1H33 N N N 0
52 H332 H 2H33 N N N 0
53 H333 H 3H33 N N N 0
54 H311 H 1H31 N N N 0
55 H312 H 2H31 N N N 0
56 H313 H 3H31 N N N 0
57 H321 H 1H32 N N N 0
58 H322 H 2H32 N N N 0
59 H323 H 3H32 N N N 0
60 H341 H 1H34 N N N 0
61 H342 H 2H34 N N N 0
62 H343 H 3H34 N N N 0
63 H12C H CH12 N N N 0
64 H14C H CH14 N N N 0
65 H15C H CH15 N N N 0
66 H16C H CH16 N N N 0
67 H17C H CH17 N N N 0
68 H19C H CH19 N N N 0
69 H20C H CH20 N N N 0
70 H21C H CH21 N N N 0
71 H23C H CH23 N N N 0
72 H24C H CH24 N N N 0
73 H271 H 1H27 N N N 0
74 H272 H 2H27 N N N 0
75 H281 H 1H28 N N N 0
76 H282 H 2H28 N N N 0
77 H291 H 1H29 N N N 0
78 H292 H 2H29 N N N 0
79 H351 H 1H35 N N N 0
80 H352 H 2H35 N N N 0
81 H353 H 3H35 N N N 0
82 H361 H 1H36 N N N 0
83 H362 H 2H36 N N N 0
84 H363 H 3H36 N N N 0
85 H371 H 1H37 N N N 0
86 H372 H 2H37 N N N 0
87 H373 H 3H37 N N N 0
88 H381 H 1H38 N N N 0
89 H382 H 2H38 N N N 0
90 H383 H 3H38 N N N 0
91 H391 H 1H39 N N N 0
92 H392 H 2H39 N N N 0
93 H393 H 3H39 N N N 0
94 H401 H 1H40 N N N 0
95 H402 H 2H40 N N N 0
96 H403 H 3H40 N N N 0



BCR : Chemical Bonds

Total Number of Bonds: 97
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing N N
2 C1 C6 C C sing N N
3 C1 C31 C C sing N N
4 C1 C32 C C sing N N
5 C2 C3 C C sing N N
6 C2 HC21 C H sing N N
7 C2 HC22 C H sing N N
8 C3 C4 C C sing N N
9 C3 HC31 C H sing N N
10 C3 HC32 C H sing N N
11 C4 C5 C C sing N N
12 C4 HC41 C H sing N N
13 C4 HC42 C H sing N N
14 C5 C6 C C doub N N
15 C5 C33 C C sing N N
16 C6 C7 C C sing N N
17 C7 C8 C C doub E N
18 C7 HC7 C H sing N N
19 C8 C9 C C sing N N
20 C8 HC8 C H sing N N
21 C9 C10 C C doub E N
22 C9 C34 C C sing N N
23 C10 C11 C C sing N N
24 C10 H10C C H sing N N
25 C11 C12 C C doub E N
26 C11 H11C C H sing N N
27 C33 H331 C H sing N N
28 C33 H332 C H sing N N
29 C33 H333 C H sing N N
30 C31 H311 C H sing N N
31 C31 H312 C H sing N N
32 C31 H313 C H sing N N
33 C32 H321 C H sing N N
34 C32 H322 C H sing N N
35 C32 H323 C H sing N N
36 C34 H341 C H sing N N
37 C34 H342 C H sing N N
38 C34 H343 C H sing N N
39 C12 C13 C C sing N N
40 C12 H12C C H sing N N
41 C13 C14 C C doub E N
42 C13 C35 C C sing N N
43 C14 C15 C C sing N N
44 C14 H14C C H sing N N
45 C15 C16 C C doub E N
46 C15 H15C C H sing N N
47 C16 C17 C C sing N N
48 C16 H16C C H sing N N
49 C17 C18 C C doub E N
50 C17 H17C C H sing N N
51 C18 C19 C C sing N N
52 C18 C36 C C sing N N
53 C19 C20 C C doub E N
54 C19 H19C C H sing N N
55 C20 C21 C C sing N N
56 C20 H20C C H sing N N
57 C21 C22 C C doub E N
58 C21 H21C C H sing N N
59 C22 C23 C C sing N N
60 C22 C37 C C sing N N
61 C23 C24 C C doub E N
62 C23 H23C C H sing N N
63 C24 C25 C C sing N N
64 C24 H24C C H sing N N
65 C25 C26 C C doub N N
66 C25 C30 C C sing N N
67 C26 C27 C C sing N N
68 C26 C38 C C sing N N
69 C27 C28 C C sing N N
70 C27 H271 C H sing N N
71 C27 H272 C H sing N N
72 C28 C29 C C sing N N
73 C28 H281 C H sing N N
74 C28 H282 C H sing N N
75 C29 C30 C C sing N N
76 C29 H291 C H sing N N
77 C29 H292 C H sing N N
78 C30 C39 C C sing N N
79 C30 C40 C C sing N N
80 C35 H351 C H sing N N
81 C35 H352 C H sing N N
82 C35 H353 C H sing N N
83 C36 H361 C H sing N N
84 C36 H362 C H sing N N
85 C36 H363 C H sing N N
86 C37 H371 C H sing N N
87 C37 H372 C H sing N N
88 C37 H373 C H sing N N
89 C38 H381 C H sing N N
90 C38 H382 C H sing N N
91 C38 H383 C H sing N N
92 C39 H391 C H sing N N
93 C39 H392 C H sing N N
94 C39 H393 C H sing N N
95 C40 H401 C H sing N N
96 C40 H402 C H sing N N
97 C40 H403 C H sing N N



BCR : Used in PDB Entries

Total Number of PDB Entries: 156
Ligand Code PDB Entry ID Type Total Distinct
BCR 1izl Open in New Window Bound ligand 2 1
BCR 1jb0 Open in New Window Bound ligand 22 1
BCR 1q90 Open in New Window Bound ligand 1 1
BCR 1s5l Open in New Window Bound ligand 14 1
BCR 1vf5 Open in New Window Bound ligand 2 1
BCR 1w5c Open in New Window Bound ligand 2 1
BCR 2axt Open in New Window Bound ligand 22 1
BCR 2d2c Open in New Window Bound ligand 2 1
BCR 2e74 Open in New Window Bound ligand 1 1
BCR 2e75 Open in New Window Bound ligand 1 1
BCR 2e76 Open in New Window Bound ligand 1 1
BCR 2o01 Open in New Window Bound ligand 5 1
BCR 2wsc Open in New Window Bound ligand 18 1
BCR 2wse Open in New Window Bound ligand 18 1
BCR 2wsf Open in New Window Bound ligand 16 1
BCR 2zt9 Open in New Window Bound ligand 1 1
BCR 3a0b Open in New Window Bound ligand 22 1
BCR 3a0h Open in New Window Bound ligand 22 1
BCR 3jcu Open in New Window Bound ligand 20 1
BCR 3kzi Open in New Window Bound ligand 11 1
BCR 3lw5 Open in New Window Bound ligand 19 1
BCR 3pcq Open in New Window Bound ligand 22 1
BCR 3wu2 Open in New Window Bound ligand 20 1
BCR 4fby Open in New Window Bound ligand 24 1
BCR 4fe1 Open in New Window Bound ligand 22 1
BCR 4h0l Open in New Window Bound ligand 1 1
BCR 4h13 Open in New Window Bound ligand 1 1
BCR 4h44 Open in New Window Bound ligand 1 1
BCR 4i7z Open in New Window Bound ligand 1 1
BCR 4il6 Open in New Window Bound ligand 22 1
BCR 4ixq Open in New Window Bound ligand 24 1
BCR 4ixr Open in New Window Bound ligand 24 1
BCR 4kt0 Open in New Window Bound ligand 17 1
BCR 4l6v Open in New Window Bound ligand 57 1
BCR 4ogq Open in New Window Bound ligand 1 1
BCR 4pbu Open in New Window Bound ligand 22 1
BCR 4pj0 Open in New Window Bound ligand 22 1
BCR 4pv1 Open in New Window Bound ligand 1 1
BCR 4rku Open in New Window Bound ligand 21 1
BCR 4rvy Open in New Window Bound ligand 22 1
BCR 4tnh Open in New Window Bound ligand 24 1
BCR 4tni Open in New Window Bound ligand 24 1
BCR 4tnj Open in New Window Bound ligand 24 1
BCR 4tnk Open in New Window Bound ligand 24 1
BCR 4ub6 Open in New Window Bound ligand 22 1
BCR 4ub8 Open in New Window Bound ligand 22 1
BCR 4v62 Open in New Window Bound ligand 24 1
BCR 4v82 Open in New Window Bound ligand 24 1
BCR 4xk8 Open in New Window Bound ligand 52 1
BCR 4y28 Open in New Window Bound ligand 21 1
BCR 4yuu Open in New Window Bound ligand 38 1
BCR 5b5e Open in New Window Bound ligand 20 1
BCR 5b66 Open in New Window Bound ligand 20 1
BCR 5e79 Open in New Window Bound ligand 22 1
BCR 5e7c Open in New Window Bound ligand 22 1
BCR 5fcy Open in New Window Bound ligand 1 1
BCR 5gth Open in New Window Bound ligand 22 1
BCR 5gti Open in New Window Bound ligand 22 1
BCR 5h2f Open in New Window Bound ligand 18 1
BCR 5kaf Open in New Window Bound ligand 22 1
BCR 5kai Open in New Window Bound ligand 22 1
BCR 5l8r Open in New Window Bound ligand 27 1
BCR 5mx2 Open in New Window Bound ligand 22 1
BCR 5oy0 Open in New Window Bound ligand 58 1
BCR 5tis Open in New Window Bound ligand 22 1
BCR 5v2c Open in New Window Bound ligand 22 1
BCR 5ws5 Open in New Window Bound ligand 22 1
BCR 5ws6 Open in New Window Bound ligand 22 1
BCR 5xnl Open in New Window Bound ligand 24 1
BCR 5xnm Open in New Window Bound ligand 24 1
BCR 5xnn Open in New Window Bound ligand 1 1
BCR 5xno Open in New Window Bound ligand 1 1
BCR 5zf0 Open in New Window Bound ligand 132 1
BCR 5zgb Open in New Window Bound ligand 21 1
BCR 5zgh Open in New Window Bound ligand 21 1
BCR 5zji Open in New Window Bound ligand 26 1
BCR 5zzn Open in New Window Bound ligand 20 1
BCR 6dhe Open in New Window Bound ligand 10 1
BCR 6dhf Open in New Window Bound ligand 22 1
BCR 6dhg Open in New Window Bound ligand 22 1
BCR 6dhh Open in New Window Bound ligand 22 1
BCR 6dho Open in New Window Bound ligand 22 1
BCR 6dhp Open in New Window Bound ligand 22 1
BCR 6fos Open in New Window Bound ligand 8 1
BCR 6hqb Open in New Window Bound ligand 14 1
BCR 6hum Open in New Window Bound ligand 1 1
BCR 6ijj Open in New Window Bound ligand 30 1
BCR 6ijo Open in New Window Bound ligand 31 1
BCR 6j3y Open in New Window Bound ligand 24 1
BCR 6j3z Open in New Window Bound ligand 24 1
BCR 6j40 Open in New Window Bound ligand 24 1
BCR 6jeo Open in New Window Bound ligand 88 1
BCR 6jlj Open in New Window Bound ligand 22 1
BCR 6jlk Open in New Window Bound ligand 22 1
BCR 6jll Open in New Window Bound ligand 22 1
BCR 6jlm Open in New Window Bound ligand 22 1
BCR 6jln Open in New Window Bound ligand 22 1
BCR 6jlo Open in New Window Bound ligand 22 1
BCR 6jlp Open in New Window Bound ligand 22 1
BCR 6jlu Open in New Window Bound ligand 20 1
BCR 6jo5 Open in New Window Bound ligand 32 1
BCR 6jo6 Open in New Window Bound ligand 32 1
BCR 6k33 Open in New Window Bound ligand 138 1
BCR 6k61 Open in New Window Bound ligand 46 1
BCR 6kac Open in New Window Bound ligand 20 1
BCR 6kad Open in New Window Bound ligand 20 1
BCR 6kaf Open in New Window Bound ligand 22 1
BCR 6khi Open in New Window Bound ligand 2 1
BCR 6khj Open in New Window Bound ligand 2 1
BCR 6kif Open in New Window Bound ligand 144 1
BCR 6kig Open in New Window Bound ligand 144 1
BCR 6kmw Open in New Window Bound ligand 51 1
BCR 6kmx Open in New Window Bound ligand 51 1
BCR 6l35 Open in New Window Bound ligand 26 1
BCR 6l4u Open in New Window Bound ligand 20 1
BCR 6l7o Open in New Window Bound ligand 3 1
BCR 6l7p Open in New Window Bound ligand 3 1
BCR 6lu1 Open in New Window Bound ligand 26 1
BCR 6ly5 Open in New Window Bound ligand 18 1
BCR 6nwa Open in New Window Bound ligand 135 1
BCR 6pfy Open in New Window Bound ligand 66 1
BCR 6pgk Open in New Window Bound ligand 66 1
BCR 6pnj Open in New Window Bound ligand 63 1
BCR 6qph Open in New Window Bound ligand 23 1
BCR 6rhz Open in New Window Bound ligand 23 1
BCR 6rqf Open in New Window Bound ligand 2 1
BCR 6sl5 Open in New Window Bound ligand 31 1
BCR 6tcl Open in New Window Bound ligand 94 1
BCR 6tjv Open in New Window Bound ligand 1 1
BCR 6tra Open in New Window Bound ligand 24 1
BCR 6trc Open in New Window Bound ligand 72 1
BCR 6trd Open in New Window Bound ligand 72 1
BCR 6uzv Open in New Window Bound ligand 69 1
BCR 6w1o Open in New Window Bound ligand 22 1
BCR 6w1p Open in New Window Bound ligand 22 1
BCR 6w1q Open in New Window Bound ligand 22 1
BCR 6w1r Open in New Window Bound ligand 22 1
BCR 6w1t Open in New Window Bound ligand 22 1
BCR 6w1u Open in New Window Bound ligand 22 1
BCR 6w1v Open in New Window Bound ligand 22 1
BCR 6wj6 Open in New Window Bound ligand 9 1
BCR 6yac Open in New Window Bound ligand 27 1
BCR 6yez Open in New Window Bound ligand 27 1
BCR 6yp7 Open in New Window Bound ligand 22 1
BCR 6yxr Open in New Window Bound ligand 23 1
BCR 7cji Open in New Window Bound ligand 22 1
BCR 7cjj Open in New Window Bound ligand 22 1
BCR 7cou Open in New Window Bound ligand 22 1
BCR 7czl Open in New Window Bound ligand 22 1
BCR 7d0j Open in New Window Bound ligand 37 1
BCR 7d1t Open in New Window Bound ligand 20 1
BCR 7d1u Open in New Window Bound ligand 20 1
BCR 7dkz Open in New Window Bound ligand 26 1
BCR 7nho Open in New Window Bound ligand 10 1
BCR 7nhp Open in New Window Bound ligand 10 1
BCR 7nhq Open in New Window Bound ligand 10 1