SEQ2FUN

BioLiP

PDB CCD ID: AOI
Number of entries in BioLiP: 7
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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChIKey: QGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
ACDLabs 12.01O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
Name:Androsterone;
(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
ChEMBL: CHEMBL87285
ZINC: ZINC000003861550
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).