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BioLiP

PDB CCD ID: QA1
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N O2
InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C
CACTVS 3.385C[C]12Cc3cnoc3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)C#C
CACTVS 3.385C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C
ACDLabs 12.01C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C
Name:Danazol;
(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
ChEMBL: CHEMBL1479
DrugBank: DB01406
ZINC: ZINC000003881958
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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