Chemical Components in the PDB

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CA4 : Summary

Code

CA4

One-letter code

X

Molecule name

CYPROTERONE ACETATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate

Formula

C24 H29 Cl O4

Formal charge

0

Molecular weight

416.938 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(=O)C)CCC12)C)C3(C)C5CC45
SMILES CACTVS 3.341 CC(=O)O[C]1(CC[CH]2[CH]3C=C(Cl)C4=CC(=O)[CH]5C[CH]5[C]4(C)[CH]3CC[C]12C)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C
Canonical SMILES CACTVS 3.341 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C

IUPAC InChI

InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

IUPAC InChI key

UWFYSQMTEOIJJG-FDTZYFLXSA-N
CA4

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned