Chemical Components in the PDB

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BDT : Summary

Code

BDT

One-letter code

X

Molecule name

5-beta-DIHYDROTESTOSTERONE

Synonyms

(5beta,8alpha,17beta)-17-hydroxyandrostan-3-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
OpenEye OEToolkits 1.5.0 (5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Formula

C19 H30 O2

Formal charge

0

Molecular weight

290.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C

IUPAC InChI

InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1

IUPAC InChI key

NVKAWKQGWWIWPM-MISPCMORSA-N
BDT

wwPDB Information

Atom count

51 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned