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BioLiP

PDB CCD ID: ATE
Number of entries in BioLiP: 2
Chemical formula: C19 H30 O
InChI: InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4)O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC=C2
ACDLabs 10.04OC4CCC3(C2C(C1C(C=CC1)(CC2)C)CCC3C4)C
Name:16,17-ANDROSTENE-3-OL
ChEMBL: CHEMBL142348
DrugBank: DB01889
ZINC: ZINC000004352598
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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