SEQ2FUN

BioLiP

PDB CCD ID: Q6J
Number of entries in BioLiP: 1
Chemical formula: C18 H28 O2
InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1
InChIKey: RHVBIEJVJWNXBU-PNOKGRBDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O
ACDLabs 12.01C2(=O)CC1CCC3C(C1CC2)CCC4(C3CCC4O)C
OpenEye OEToolkits 2.0.7CC12CCC3C(C1CCC2O)CCC4C3CCC(=O)C4
CACTVS 3.385C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CC[CH]2O
OpenEye OEToolkits 2.0.7C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@H]3CCC(=O)C4
Name:5alpha-dihydronandrolone;
(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one
ChEMBL: CHEMBL3137999
ZINC: ZINC000006067900
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).