Chemical Components in the PDB

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C3S : Summary

Code

C3S

One-letter code

X

Molecule name

CHOLEST-5-EN-3-YL HYDROGEN SULFATE

Synonyms

CHOLESTEROL-SULFATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate
OpenEye OEToolkits 1.5.0 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Formula

C27 H46 O4 S

Formal charge

0

Molecular weight

466.717 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
SMILES CACTVS 3.341 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C
Canonical SMILES CACTVS 3.341 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

IUPAC InChI

InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

IUPAC InChI key

BHYOQNUELFTYRT-DPAQBDIFSA-N
C3S

wwPDB Information

Atom count

78 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned