Chemical Components in the PDB

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G29 : Summary

Code

G29

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H28 O3

Formal charge

0

Molecular weight

352.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C
SMILES CACTVS 3.370 CC#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 CC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C
Canonical SMILES CACTVS 3.370 CC#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 CC#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/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1

IUPAC InChI key

GNDYBZKXORBCFO-KVAKACLVSA-N
G29

wwPDB Information

Atom count

54 (26 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