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BioLiP

PDB CCD ID: B81
Number of entries in BioLiP: 1
Chemical formula: C19 H30 O2
InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey: QADHLRWLCPCEKT-LOVVWNRFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C
OpenEye OEToolkits 1.7.0CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C
ACDLabs 11.02OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CACTVS 3.352C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
Name:(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol;
5-Androstenediol
ChEMBL: CHEMBL440283
DrugBank: DB01524
ZINC: ZINC000003814414
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)(download the PDF file).
  • 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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