Chemical Components in the PDB

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LTX : Summary

Code

LTX

One-letter code

X

Molecule name

(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-( 2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid

Synonyms

Leukotriene C4

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid

Formula

C30 H47 N3 O9 S

Formal charge

0

Molecular weight

625.774 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCC=CCC=CC=CC=C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O
SMILES OpenEye OEToolkits 2.0.4 CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

IUPAC InChI key

GWNVDXQDILPJIG-NXOLIXFESA-N
LTX

wwPDB Information

Atom count

90 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



LTX : Atoms of Molecule

Total Number of Atoms: 90
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O2 O O1 N N N 0 -4.324 7.929 -2.862
2 C1 C C1 N N N 0 -3.616 7.382 -1.861
3 O1 O O2 N N N 0 -3.471 7.985 -0.824
4 C2 C C2 N N N 0 -3.003 6.016 -2.03
5 C3 C C3 N N N 0 -2.257 5.629 -0.752
6 C4 C C4 N N N 0 -1.634 4.242 -0.924
7 C5 C C5 S N N 0 -0.888 3.856 0.355
8 O3 O O3 N N N 0 0.186 4.773 0.575
9 C6 C C6 R N N 0 -0.328 2.44 0.211
10 C7 C C7 N N N 0 0.422 2.066 1.463
11 C8 C C8 N N N 0 1.717 1.757 1.398
12 C9 C C9 N N N 0 2.446 1.393 2.615
13 C10 C C10 N N N 0 3.756 1.081 2.549
14 C11 C C11 N N N 0 4.485 0.717 3.766
15 C12 C C12 N N N 0 5.756 0.323 3.689
16 C13 C C13 N N N 0 6.485 0.383 2.372
17 C14 C C14 N N N 0 7.756 1.177 2.537
18 C15 C C15 N N N 0 8.902 0.665 2.163
19 C16 C C16 N N N 0 8.935 -0.647 1.422
20 C17 C C17 N N N 0 9.736 -0.483 0.129
21 C18 C C18 N N N 0 9.769 -1.815 -0.623
22 C19 C C19 N N N 0 10.57 -1.651 -1.916
23 C20 C C20 N N N 0 10.603 -2.984 -2.668
24 O32 O O4 N N N 0 1.526 -2.746 -3.94
25 C21 C C21 N N N 0 1.426 -3.822 -3.4
26 O31 O O5 N N N 0 2.176 -4.855 -3.819
27 CA3 C C22 N N N 0 0.461 -4.006 -2.258
28 N3 N N1 N N N 0 -0.231 -2.742 -1.995
29 C22 C C23 N N N 0 -1.148 -2.668 -1.01
30 O33 O O6 N N N 0 -1.4 -3.648 -0.341
31 CA2 C C24 R N N 0 -1.86 -1.368 -0.74
32 CB2 C C25 N N N 0 -0.836 -0.292 -0.373
33 SG2 S S1 N N N 0 -1.693 1.273 -0.048
34 N2 N N2 N N N 0 -2.799 -1.546 0.37
35 CD1 C C26 N N N 0 -4.036 -2.026 0.136
36 OE1 O O7 N N N 0 -4.373 -2.31 -0.994
37 CG1 C C27 N N N 0 -5.002 -2.21 1.278
38 CB1 C C28 N N N 0 -6.325 -2.763 0.743
39 CA1 C C29 S N N 0 -7.305 -2.95 1.903
40 N1 N N3 N N N 0 -6.793 -3.981 2.816
41 C23 C C30 N N N 0 -8.646 -3.378 1.363
42 O11 O O8 N N N 0 -8.967 -4.542 1.396
43 O12 O O9 N N N 0 -9.483 -2.465 0.846
44 H1 H H1 N N N 0 -4.697 8.807 -2.706
45 H2 H H2 N N N 0 -3.789 5.286 -2.226
46 H3 H H3 N N N 0 -2.306 6.031 -2.867
47 H4 H H4 N N N 0 -1.47 6.359 -0.556
48 H5 H H5 N N N 0 -2.954 5.614 0.086
49 H6 H H6 N N N 0 -2.421 3.513 -1.119
50 H7 H H7 N N N 0 -0.937 4.258 -1.761
51 H8 H H8 N N N 0 -1.574 3.891 1.201
52 H9 H H9 N N N 0 0.837 4.795 -0.14
53 H10 H H10 N N N 0 0.349 2.402 -0.643
54 H11 H H11 N N N 0 -0.09 2.048 2.414
55 H12 H H12 N N N 0 2.229 1.774 0.447
56 H13 H H13 N N N 0 1.934 1.376 3.566
57 H14 H H14 N N N 0 4.268 1.098 1.598
58 H15 H H15 N N N 0 3.993 0.769 4.726
59 H16 H H16 N N N 0 6.263 -0.04 4.571
60 H17 H H17 N N N 0 6.729 -0.628 2.045
61 H18 H H18 N N N 0 5.851 0.863 1.627
62 H19 H H19 N N N 0 7.721 2.168 2.964
63 H20 H H20 N N N 0 9.823 1.183 2.385
64 H21 H H21 N N N 0 9.406 -1.406 2.047
65 H22 H H22 N N N 0 7.917 -0.955 1.182
66 H23 H H23 N N N 0 9.265 0.275 -0.496
67 H24 H H24 N N N 0 10.753 -0.176 0.369
68 H25 H H25 N N N 0 10.24 -2.574 0.0020
69 H26 H H26 N N N 0 8.751 -2.123 -0.863
70 H27 H H27 N N N 0 10.099 -0.893 -2.541
71 H28 H H28 N N N 0 11.588 -1.344 -1.676
72 H29 H H29 N N N 0 9.585 -3.291 -2.908
73 H30 H H30 N N N 0 11.174 -2.867 -3.589
74 H31 H H31 N N N 0 11.074 -3.742 -2.042
75 H32 H H32 N N N 0 2.781 -4.688 -4.554
76 H33 H H33 N N N 0 -0.269 -4.773 -2.519
77 H34 H H34 N N N 0 1.007 -4.314 -1.366
78 H35 H H35 N N N 0 -0.03 -1.959 -2.53
79 H36 H H36 N N N 0 -2.406 -1.06 -1.632
80 H37 H H37 N N N 0 -0.289 -0.599 0.518
81 H38 H H38 N N N 0 -0.137 -0.159 -1.199
82 H39 H H39 N N N 0 -2.53 -1.32 1.274
83 H40 H H40 N N N 0 -4.582 -2.909 2.0
84 H41 H H41 N N N 0 -5.18 -1.25 1.762
85 H42 H H42 N N N 0 -6.746 -2.064 0.021
86 H43 H H43 N N N 0 -6.148 -3.724 0.259
87 H44 H H44 N N N 0 -7.414 -2.009 2.442
88 H45 H H45 N N N 0 -6.684 -4.864 2.339
89 H46 H H46 N N N 0 -5.926 -3.689 3.241
90 H48 H H48 N N N 0 -10.332 -2.787 0.512



LTX : Chemical Bonds

Total Number of Bonds: 89
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O32 C21 O C doub 1.21 N N
2 C20 C19 C C sing 1.53 N N
3 C19 C18 C C sing 1.53 N N
4 C21 O31 C O sing 1.34 N N
5 C21 CA3 C C sing 1.51 N N
6 CA3 N3 C N sing 1.46 N N
7 C18 C17 C C sing 1.53 N N
8 C17 C16 C C sing 1.53 N N
9 C11 C12 C C doub 1.33 Z N
10 C11 C10 C C sing 1.46 N N
11 O1 C1 O C doub 1.21 N N
12 O3 C5 O C sing 1.43 N N
13 N3 C22 N C sing 1.35 N N
14 C12 C13 C C sing 1.51 N N
15 C9 C10 C C doub 1.35 E N
16 C9 C8 C C sing 1.46 N N
17 C16 C15 C C sing 1.51 N N
18 O33 C22 O C doub 1.21 N N
19 C7 C8 C C doub 1.33 E N
20 C7 C6 C C sing 1.51 N N
21 C22 CA2 C C sing 1.51 N N
22 C1 C2 C C sing 1.51 N N
23 C1 O2 C O sing 1.34 N N
24 C5 C4 C C sing 1.53 N N
25 C5 C6 C C sing 1.53 N N
26 C3 C4 C C sing 1.53 N N
27 C3 C2 C C sing 1.53 N N
28 C13 C14 C C sing 1.51 N N
29 C15 C14 C C doub 1.31 Z N
30 SG2 C6 S C sing 1.81 N N
31 SG2 CB2 S C sing 1.81 N N
32 CA2 CB2 C C sing 1.53 N N
33 CA2 N2 C N sing 1.46 N N
34 N2 CD1 N C sing 1.35 N N
35 CD1 CG1 C C sing 1.51 N N
36 CD1 OE1 C O doub 1.21 N N
37 O11 C23 O C doub 1.21 N N
38 CG1 CB1 C C sing 1.53 N N
39 N1 CA1 N C sing 1.47 N N
40 C23 O12 C O sing 1.34 N N
41 C23 CA1 C C sing 1.51 N N
42 CB1 CA1 C C sing 1.53 N N
43 O2 H1 O H sing 0.97 N N
44 C2 H2 C H sing 1.09 N N
45 C2 H3 C H sing 1.09 N N
46 C3 H4 C H sing 1.09 N N
47 C3 H5 C H sing 1.09 N N
48 C4 H6 C H sing 1.09 N N
49 C4 H7 C H sing 1.09 N N
50 C5 H8 C H sing 1.09 N N
51 O3 H9 O H sing 0.97 N N
52 C6 H10 C H sing 1.09 N N
53 C7 H11 C H sing 1.08 N N
54 C8 H12 C H sing 1.08 N N
55 C9 H13 C H sing 1.08 N N
56 C10 H14 C H sing 1.08 N N
57 C11 H15 C H sing 1.08 N N
58 C12 H16 C H sing 1.08 N N
59 C13 H17 C H sing 1.09 N N
60 C13 H18 C H sing 1.09 N N
61 C14 H19 C H sing 1.08 N N
62 C15 H20 C H sing 1.08 N N
63 C16 H21 C H sing 1.09 N N
64 C16 H22 C H sing 1.09 N N
65 C17 H23 C H sing 1.09 N N
66 C17 H24 C H sing 1.09 N N
67 C18 H25 C H sing 1.09 N N
68 C18 H26 C H sing 1.09 N N
69 C19 H27 C H sing 1.09 N N
70 C19 H28 C H sing 1.09 N N
71 C20 H29 C H sing 1.09 N N
72 C20 H30 C H sing 1.09 N N
73 C20 H31 C H sing 1.09 N N
74 O31 H32 O H sing 0.97 N N
75 CA3 H33 C H sing 1.09 N N
76 CA3 H34 C H sing 1.09 N N
77 N3 H35 N H sing 0.97 N N
78 CA2 H36 C H sing 1.09 N N
79 CB2 H37 C H sing 1.09 N N
80 CB2 H38 C H sing 1.09 N N
81 N2 H39 N H sing 0.97 N N
82 CG1 H40 C H sing 1.09 N N
83 CG1 H41 C H sing 1.09 N N
84 CB1 H42 C H sing 1.09 N N
85 CB1 H43 C H sing 1.09 N N
86 CA1 H44 C H sing 1.09 N N
87 N1 H45 N H sing 1.01 N N
88 N1 H46 N H sing 1.01 N N
89 O12 H48 O H sing 0.97 N N



LTX : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
LTX 5b6f Open in New Window Bound ligand 4 1
LTX 5h9n Open in New Window Bound ligand 1 1
LTX 5kvl Open in New Window Bound ligand 1 1
LTX 5uja Open in New Window Bound ligand 1 1