Chemical Components in the PDB

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PLO : Summary

Code

PLO

One-letter code

X

Molecule name

(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE

Synonyms

PREGNENOLONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3alpha,8alpha)-3-hydroxypregn-5-en-20-one
OpenEye OEToolkits 1.5.0 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Formula

C21 H32 O2

Formal charge

0

Molecular weight

316.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C
SMILES CACTVS 3.341 CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Canonical SMILES CACTVS 3.341 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

IUPAC InChI

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

IUPAC InChI key

ORNBQBCIOKFOEO-QGVNFLHTSA-N
PLO

wwPDB Information

Atom count

55 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned