SEQ2FUN

BioLiP

PDB CCD ID: 3NR
Number of entries in BioLiP: 4
Chemical formula: C25 H30 N2 O
InChI: InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
InChIKey: XMYHDPOWFDNIDA-SQRYLOHGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C#N
CACTVS 3.385C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N
OpenEye OEToolkits 1.7.6CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C#N)O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C#N)O
ACDLabs 12.01N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
Name:6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
ChEMBL: CHEMBL4209941
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).