SEQ2FUN

BioLiP

PDB CCD ID: 79V
Number of entries in BioLiP: 15
Chemical formula: C17 H15 F N2 O
InChI: InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1
InChIKey: RECLLIAWOQFAMC-ULQDDVLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F
CACTVS 3.385OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F
ACDLabs 12.01C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O
CACTVS 3.385OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F
Name:(2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile;
BRD4592
ChEMBL: CHEMBL4440470
ZINC: ZINC000095897782
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).