BioLiP

PDB

BioLiP

PDB CCD ID:

7TJ

Number of entries in BioLiP:

Chemical formula:

C28 H22 Cl F3 N4 O4

InChI:

InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)

InChIKey:

JGLCKAMQSKRYAP-UHFFFAOYSA-N

SMILES:

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

Name:

N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE

ChEMBL:

CHEMBL3727964

ZINC:

ZINC000219223132

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).