BioLiP

PDB

BioLiP

PDB CCD ID:

I98

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl F N2 O4

InChI:

InChI=1S/C16H14ClFN2O4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8,19H2,(H,20,23)(H,21,22)

InChIKey:

GFJYPJDGRCZNDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(O)=O)c(F)c1
ACDLabs 12.01	O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(N)cc2F
OpenEye OEToolkits 1.7.6	c1cc(c(cc1N)F)CNC(=O)c2ccc(cc2OCC(=O)O)Cl

Name:

{2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

ChEMBL:

CHEMBL5279085

ZINC:

ZINC000263620455

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).