Chemical Components in the PDB

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CO1 : Summary

Code

CO1

One-letter code

X

Molecule name

17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL

Synonyms

24,25(S)-EPOXYCHOLESTEROL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol
OpenEye OEToolkits 1.5.0 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C27 H44 O2

Formal charge

0

Molecular weight

400.637 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4
SMILES CACTVS 3.341 C[CH](CC[CH]1OC1(C)C)[CH]2CC[CH]3[CH]4CC=C5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
SMILES OpenEye OEToolkits 1.5.0 CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C
Canonical SMILES CACTVS 3.341 C[C@H](CC[C@@H]1OC1(C)C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

IUPAC InChI

InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

IUPAC InChI key

OSENKJZWYQXHBN-XVYZBDJZSA-N
CO1

wwPDB Information

Atom count

73 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-05-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned