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BioLiP

PDB CCD ID: 0XJ
Number of entries in BioLiP: 1
Chemical formula: C24 H30 O3
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
InChIKey: VZGAHAQWKVTWEF-RAPVPNNWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CCC)CC2C3CC4)C)C
CACTVS 3.370CCC#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
OpenEye OEToolkits 1.7.6CCC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C
OpenEye OEToolkits 1.7.6CCC#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
CACTVS 3.370CCC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14
Name:(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
ChEMBL: CHEMBL2179110
ZINC: ZINC000072317681
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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