Chemical Components in the PDB

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B81 : Summary

Code

B81

One-letter code

X

Molecule name

(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol

Synonyms

5-Androstenediol

Systematic names

ProgramVersionName
ACDLabs 11.02 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
OpenEye OEToolkits 1.6.1 (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Formula

C19 H30 O2

Formal charge

0

Molecular weight

290.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C
SMILES CACTVS 3.352 C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.7.0 CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C
Canonical SMILES CACTVS 3.352 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

IUPAC InChI key

QADHLRWLCPCEKT-LOVVWNRFSA-N
B81

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

2009-07-29

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned