Chemical Components in the PDB

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ASD : Summary

Code

ASD

One-letter code

X

Molecule name

4-ANDROSTENE-3-17-DIONE

Systematic names

ProgramVersionName
ACDLabs 12.01 androst-4-ene-3,17-dione
OpenEye OEToolkits 1.7.0 (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

Formula

C19 H26 O2

Formal charge

0

Molecular weight

286.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
SMILES CACTVS 3.370 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.7.0 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
Canonical SMILES CACTVS 3.370 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

IUPAC InChI

InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

IUPAC InChI key

AEMFNILZOJDQLW-QAGGRKNESA-N
ASD

wwPDB Information

Atom count

47 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned