BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJH

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl F N3 O4

InChI:

InChI=1S/C15H11ClFN3O4/c16-10-6-8(3-4-11(10)17)20-12(21)7-19-14(22)9-2-1-5-18-13(9)15(23)24/h1-6H,7H2,(H,19,22)(H,20,21)(H,23,24)

InChIKey:

SEYIPRFGSMAHNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ncccc1C(=O)NCC(=O)Nc2ccc(F)c(Cl)c2
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)C(=O)O)C(=O)NCC(=O)Nc2ccc(c(c2)Cl)F
ACDLabs 14.52	OC(=O)c1ncccc1C(=O)NCC(=O)Nc1ccc(F)c(Cl)c1

Name:

3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic 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).