BioLiP

PDB

BioLiP

PDB CCD ID:

A1EF4

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl F N2 O4

InChI:

InChI=1S/C19H16ClFN2O4/c1-9-17(10(2)27-23-9)11-6-14(20)18(15(21)7-11)22-16-5-4-12(26-3)8-13(16)19(24)25/h4-8,22H,1-3H3,(H,24,25)

InChIKey:

LPUCIEIAOLPFAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(Nc2c(F)cc(cc2Cl)c3c(C)onc3C)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccc(cc3C(=O)O)OC)F

Name:

2-[[2-chloranyl-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-fluoranyl-phenyl]amino]-5-methoxy-benzoic 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).