BioLiP

PDB

BioLiP

PDB CCD ID:

A1BL7

Number of entries in BioLiP:

Chemical formula:

C23 H20 F3 N7 O4

InChI:

InChI=1S/C23H20F3N7O4/c24-23(25,26)15-1-3-16(4-2-15)30-20(36)19-14(11-18(34)35)12-28-22(31-19)33-9-7-32(8-10-33)21(37)17-5-6-27-13-29-17/h1-6,12-13H,7-11H2,(H,30,36)(H,34,35)

InChIKey:

JBOZOIPBSRMMEE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C(F)(F)F)NC(=O)c2c(cnc(n2)N3CCN(CC3)C(=O)c4ccncn4)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cnc(nc1C(=O)Nc2ccc(cc2)C(F)(F)F)N3CCN(CC3)C(=O)c4ccncn4
ACDLabs 14.52	O=C(c1ccncn1)N1CCN(CC1)c1nc(C(=O)Nc2ccc(cc2)C(F)(F)F)c(CC(=O)O)cn1

Name:

(2-[4-(pyrimidine-4-carbonyl)piperazin-1-yl]-4-{[4-(trifluoromethyl)phenyl]carbamoyl}pyrimidin-5-yl)acetic acid

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).