Chemical Components in the PDB

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3QZ : Summary

Code

3QZ

One-letter code

X

Molecule name

(9beta)-17-hydroxypregn-4-ene-3,20-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (9beta)-17-hydroxypregn-4-ene-3,20-dione
OpenEye OEToolkits 1.7.0 (8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Formula

C21 H30 O3

Formal charge

0

Molecular weight

330.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
SMILES CACTVS 3.370 CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.7.0 CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
Canonical SMILES CACTVS 3.370 CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

IUPAC InChI

InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

IUPAC InChI key

DBPWSSGDRRHUNT-CEGNMAFCSA-N
3QZ

wwPDB Information

Atom count

54 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-11

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned