BioLiP

PDB

BioLiP

PDB CCD ID:

PLB

Number of entries in BioLiP:

Chemical formula:

C18 H11 Cl2 N3 O4

InChI:

InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

InChIKey:

VNDRRWBKNSHALL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
ACDLabs 10.04	Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
OpenEye OEToolkits 1.5.0	c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl

Name:

2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID;
5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID

ChEMBL:

CHEMBL1204498

DrugBank:

DB08402

ZINC:

ZINC000012358153

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).