BioLiP

PDB

BioLiP

PDB CCD ID:

SZ6

Number of entries in BioLiP:

Chemical formula:

C28 H23 Cl F2 N4 O4

InChI:

InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)

InChIKey:

LCGNLQSOSJFLKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)F)cc3)c(cn4)C
CACTVS 3.385	Cc1cnc(Cl)nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 1.7.6	Cc1cnc(nc1c2ccc(cc2)N(Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)O)Cl

Name:

N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide

ChEMBL:

CHEMBL3727577

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).