BioLiP

PDB

BioLiP

PDB CCD ID:

XS5

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl F N4 O3

InChI:

InChI=1S/C20H16ClFN4O3/c1-26-19(24-25-20(26)27)10-28-18-8-16(21)11(9-23)6-15(18)14-7-13(4-5-17(14)22)29-12-2-3-12/h4-8,12H,2-3,10H2,1H3,(H,25,27)

InChIKey:

FUYSSUNMLZTNTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)NN=C1COc2cc(Cl)c(cc2c3cc(OC4CC4)ccc3F)C#N
ACDLabs 12.01	Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCC1=NNC(=O)N1C
OpenEye OEToolkits 2.0.7	CN1C(=NNC1=O)COc2cc(c(cc2c3cc(ccc3F)OC4CC4)C#N)Cl

Name:

(1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile

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).