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0XJ : Summary

Code

0XJ

One-letter code

X

Molecule name

(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
OpenEye OEToolkits 1.7.6 (6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-pent-2-ynoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

Formula

C24 H30 O3

Formal charge

0

Molecular weight

366.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CCC)CC2C3CC4)C)C
SMILES CACTVS 3.370 CCC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14
SMILES OpenEye OEToolkits 1.7.6 CCC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C
Canonical SMILES CACTVS 3.370 CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14
Canonical SMILES OpenEye OEToolkits 1.7.6 CCC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C

IUPAC InChI

InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1

IUPAC InChI key

VZGAHAQWKVTWEF-RAPVPNNWSA-N
0XJ

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-28

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned