Chemical Components in the PDB

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LAN : Summary

Code

LAN

One-letter code

X

Molecule name

LANOSTEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta)-lanosta-8,24-dien-3-ol
OpenEye OEToolkits 1.5.0 (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C30 H50 O

Formal charge

0

Molecular weight

426.717 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC4C(C3CCC1=C(CCC2(C(C(C)CC\C=C(/C)C)CCC12C)C)C3(C)CC4)(C)C
SMILES CACTVS 3.341 C[CH](CCC=C(C)C)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CC[CH](O)C(C)(C)[CH]4CC3
SMILES OpenEye OEToolkits 1.5.0 CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Canonical SMILES CACTVS 3.341 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

IUPAC InChI

InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

IUPAC InChI key

CAHGCLMLTWQZNJ-BQNIITSRSA-N
LAN

wwPDB Information

Atom count

81 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LAN : Atoms of Molecule

Total Number of Atoms: 81
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 S N N 0 0.594 0.234 -3.073
2 C10 C C10 R N N 0 0.288 -0.665 1.025
3 C11 C C11 N N N 0 0.526 0.851 1.037
4 C12 C C12 R N N 0 -0.116 -1.104 2.435
5 C13 C C13 R N N 0 0.623 -0.257 3.474
6 C14 C C14 N N N 0 0.072 -0.562 4.868
7 C15 C C15 N N N 0 0.811 0.284 5.906
8 C16 C C16 N N N 0 0.267 -0.016 7.279
9 C17 C C17 N N N 0 -0.117 0.962 8.059
10 C18 C C18 N N N 0 0.143 2.392 7.66
11 C19 C C19 N N N 0 -0.82 0.659 9.357
12 C2 C C2 N N N 0 1.014 1.685 -2.836
13 C20 C C20 N N N 0 2.116 -0.588 3.432
14 C21 C C21 N N N 0 -1.639 -0.829 2.508
15 C22 C C22 N N N 0 1.471 -1.373 0.41
16 C23 C C23 N N N 0 1.625 -0.927 -1.04
17 C24 C C24 N N N 0 0.381 -0.391 -1.7
18 C25 C C25 N N N 0 -0.595 0.522 -5.325
19 C26 C C26 N N N 0 -0.573 2.036 -5.531
20 C27 C C27 N N N 0 -1.844 -0.024 -6.057
21 C28 C C28 S N N 0 0.621 -0.113 -6.002
22 C3 C C3 R N N 0 -0.689 0.131 -3.867
23 C30 C C30 N N N 0 1.897 0.086 -5.195
24 C31 C C31 N N N 0 1.73 -0.491 -3.789
25 C4 C C4 N N N 0 -1.796 0.867 -3.114
26 C5 C C5 N N N 0 -2.069 0.088 -1.829
27 C6 C C6 N N N 0 -0.816 -0.425 -1.172
28 C7 C C7 S N N 0 -0.963 -1.026 0.194
29 C8 C C8 N N N 0 -1.137 -2.542 0.071
30 C9 C C9 N N N 0 -2.093 -0.468 1.066
31 H111 H 1H11 N N N 0 1.425 1.073 1.611
32 H112 H 2H11 N N N 0 0.65 1.208 0.014
33 H113 H 3H11 N N N 0 -0.328 1.349 1.494
34 H12 H H12 N N N 0 0.096 -2.158 2.588
35 H13 H H13 N N N 0 0.479 0.799 3.249
36 H141 H 1H14 N N N 0 -0.991 -0.326 4.897
37 H142 H 2H14 N N N 0 0.215 -1.619 5.092
38 H151 H 1H15 N N N 0 1.875 0.048 5.876
39 H152 H 2H15 N N N 0 0.667 1.341 5.681
40 H16 H H16 N N N 0 0.195 -1.038 7.619
41 H181 H 1H18 N N N 0 0.565 2.417 6.655
42 H182 H 2H18 N N N 0 -0.792 2.95 7.676
43 H183 H 3H18 N N N 0 0.847 2.842 8.361
44 H191 H 1H19 N N N 0 -1.061 1.592 9.866
45 H192 H 2H19 N N N 0 -1.739 0.109 9.153
46 H193 H 3H19 N N N 0 -0.169 0.057 9.991
47 H201 H 1H20 N N N 0 2.258 -1.652 3.622
48 H202 H 2H20 N N N 0 2.517 -0.338 2.45
49 H203 H 3H20 N N N 0 2.638 -0.011 4.196
50 H211 H 1H21 N N N 0 -2.168 -1.714 2.861
51 H212 H 2H21 N N N 0 -1.836 0.0090 3.178
52 H221 H 1H22 N N N 0 1.382 -2.455 0.474
53 H222 H 2H22 N N N 0 2.384 -1.089 0.96
54 H231 H 1H23 N N N 0 1.975 -1.788 -1.62
55 H232 H 2H23 N N N 0 2.406 -0.165 -1.085
56 H261 H 1H26 N N N 0 -0.778 2.263 -6.577
57 H262 H 2H26 N N N 0 -1.333 2.499 -4.902
58 H263 H 3H26 N N N 0 0.408 2.425 -5.261
59 H271 H 1H27 N N N 0 -1.797 0.251 -7.111
60 H272 H 2H27 N N N 0 -1.872 -1.109 -5.966
61 H273 H 3H27 N N N 0 -2.742 0.401 -5.61
62 H28 H H28 N N N 0 0.435 -1.184 -6.125
63 H29 H H29 N N N 0 1.534 0.012 -7.716
64 H2C1 H 1H2C N N N 0 1.942 1.706 -2.264
65 H2C2 H 2H2C N N N 0 1.167 2.181 -3.795
66 H2C3 H 3H2C N N N 0 0.232 2.203 -2.28
67 H3 H H3 N N N 0 -0.98 -0.95 -3.855
68 H301 H 1H30 N N N 0 2.163 1.138 -5.152
69 H302 H 2H30 N N N 0 2.714 -0.449 -5.694
70 H311 H 1H31 N N N 0 2.657 -0.363 -3.229
71 H312 H 2H31 N N N 0 1.494 -1.555 -3.857
72 H4C1 H 1H4C N N N 0 -1.518 1.889 -2.872
73 H4C2 H 2H4C N N N 0 -2.715 0.89 -3.707
74 H5C1 H 1H5C N N N 0 -2.714 -0.758 -2.071
75 H5C2 H 2H5C N N N 0 -2.594 0.738 -1.128
76 H8C1 H 1H8C N N N 0 -2.089 -2.76 -0.412
77 H8C2 H 2H8C N N N 0 -0.324 -2.954 -0.525
78 H8C3 H 3H8C N N N 0 -1.123 -2.991 1.064
79 H9C1 H 1H9C N N N 0 -3.035 -0.971 0.828
80 H9C2 H 2H9C N N N 0 -2.199 0.605 0.939
81 O29 O O29 N N N 0 0.789 0.467 -7.301



LAN : Chemical Bonds

Total Number of Bonds: 84
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C5 C C sing 1.5 N N
2 C6 C24 C C doub 1.31 N N
3 C6 C7 C C sing 1.5 N N
4 C5 C4 C C sing 1.53 N N
5 C5 H5C1 C H sing 1.09 N N
6 C5 H5C2 C H sing 1.09 N N
7 C4 C3 C C sing 1.53 N N
8 C4 H4C1 C H sing 1.09 N N
9 C4 H4C2 C H sing 1.09 N N
10 C3 C25 C C sing 1.51 N N
11 C3 C1 C C sing 1.51 N N
12 C3 H3 C H sing 1.12 N N
13 C25 C26 C C sing 1.53 N N
14 C25 C27 C C sing 1.55 N N
15 C25 C28 C C sing 1.53 N N
16 C26 H261 C H sing 1.09 N N
17 C26 H262 C H sing 1.09 N N
18 C26 H263 C H sing 1.09 N N
19 C27 H271 C H sing 1.09 N N
20 C27 H272 C H sing 1.09 N N
21 C27 H273 C H sing 1.09 N N
22 C28 O29 C O sing 1.43 N N
23 C28 C30 C C sing 1.52 N N
24 C28 H28 C H sing 1.09 N N
25 O29 H29 O H sing 0.97 N N
26 C30 C31 C C sing 1.53 N N
27 C30 H301 C H sing 1.09 N N
28 C30 H302 C H sing 1.1 N N
29 C31 C1 C C sing 1.53 N N
30 C31 H311 C H sing 1.09 N N
31 C31 H312 C H sing 1.09 N N
32 C1 C2 C C sing 1.53 N N
33 C1 C24 C C sing 1.52 N N
34 C2 H2C1 C H sing 1.09 N N
35 C2 H2C2 C H sing 1.09 N N
36 C2 H2C3 C H sing 1.09 N N
37 C24 C23 C C sing 1.51 N N
38 C23 C22 C C sing 1.52 N N
39 C23 H231 C H sing 1.1 N N
40 C23 H232 C H sing 1.09 N N
41 C22 C10 C C sing 1.51 N N
42 C22 H221 C H sing 1.09 N N
43 C22 H222 C H sing 1.1 N N
44 C10 C11 C C sing 1.53 N N
45 C10 C7 C C sing 1.54 N N
46 C10 C12 C C sing 1.53 N N
47 C11 H111 C H sing 1.09 N N
48 C11 H112 C H sing 1.09 N N
49 C11 H113 C H sing 1.09 N N
50 C7 C8 C C sing 1.53 N N
51 C7 C9 C C sing 1.53 N N
52 C8 H8C1 C H sing 1.09 N N
53 C8 H8C2 C H sing 1.09 N N
54 C8 H8C3 C H sing 1.09 N N
55 C9 C21 C C sing 1.55 N N
56 C9 H9C1 C H sing 1.09 N N
57 C9 H9C2 C H sing 1.09 N N
58 C21 C12 C C sing 1.55 N N
59 C21 H211 C H sing 1.09 N N
60 C21 H212 C H sing 1.09 N N
61 C12 C13 C C sing 1.53 N N
62 C12 H12 C H sing 1.09 N N
63 C13 C20 C C sing 1.53 N N
64 C13 C14 C C sing 1.53 N N
65 C13 H13 C H sing 1.09 N N
66 C20 H201 C H sing 1.09 N N
67 C20 H202 C H sing 1.09 N N
68 C20 H203 C H sing 1.09 N N
69 C14 C15 C C sing 1.53 N N
70 C14 H141 C H sing 1.09 N N
71 C14 H142 C H sing 1.09 N N
72 C15 C16 C C sing 1.51 N N
73 C15 H151 C H sing 1.09 N N
74 C15 H152 C H sing 1.09 N N
75 C16 C17 C C doub 1.31 N N
76 C16 H16 C H sing 1.08 N N
77 C17 C19 C C sing 1.51 N N
78 C17 C18 C C sing 1.51 N N
79 C19 H191 C H sing 1.09 N N
80 C19 H192 C H sing 1.09 N N
81 C19 H193 C H sing 1.09 N N
82 C18 H181 C H sing 1.09 N N
83 C18 H182 C H sing 1.09 N N
84 C18 H183 C H sing 1.09 N N



LAN : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
LAN 1w6k Open in New Window Bound ligand 1 1
LAN 4lxj Open in New Window Bound ligand 1 1
LAN 6uez Open in New Window Bound ligand 2 1