SEQ2FUN

BioLiP

PDB CCD ID: BDT
Number of entries in BioLiP: 3
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/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
InChIKey: NVKAWKQGWWIWPM-MISPCMORSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
Name:5-beta-DIHYDROTESTOSTERONE;
(5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
ChEMBL: CHEMBL373357
DrugBank: DB07447
ZINC: ZINC000003814418
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).