BioLiP

PDB

BioLiP

PDB CCD ID:

A1I79

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl N4 O2

InChI:

InChI=1S/C11H13ClN4O2/c12-8-4-14-10(16-6-1-2-6)3-7(8)11(18)15-5-9(13)17/h3-4,6H,1-2,5H2,(H2,13,17)(H,14,16)(H,15,18)

InChIKey:

LWHCPXNYAQGAQP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)CNC(=O)c1cc(NC2CC2)ncc1Cl
OpenEye OEToolkits 2.0.7	c1c(c(cnc1NC2CC2)Cl)C(=O)NCC(=O)N

Name:

~{N}-(2-azanyl-2-oxidanylidene-ethyl)-5-chloranyl-2-(cyclopropylamino)pyridine-4-carboxamide;
OXO(PHENYL)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).