BioLiP

PDB

BioLiP

PDB CCD ID:

P5I

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N3 O5

InChI:

InChI=1S/C17H12ClN3O5/c18-11-3-1-2-9(4-11)12-6-14(26-21-12)10-5-13(22)16(19-7-10)17(25)20-8-15(23)24/h1-7,22H,8H2,(H,20,25)(H,23,24)

InChIKey:

LXJZOEXMNSUCFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CNC(=O)c1ncc(cc1O)c2onc(c2)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O

Name:

2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid;
(5-(3-(3-chlorophenyl)isoxazol-5-yl)-3-hydroxypicolinoyl)glycine

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).