BioLiP

PDB

BioLiP

PDB CCD ID:

4G7

Number of entries in BioLiP:

Chemical formula:

C17 H14 F N O6

InChI:

InChI=1S/C17H14FNO6/c18-12-4-5-13(14(7-12)25-9-15(20)21)16(22)19-8-10-2-1-3-11(6-10)17(23)24/h1-7H,8-9H2,(H,19,22)(H,20,21)(H,23,24)

InChIKey:

NEABINVPHSWADT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)C(O)=O
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)C(=O)O)CNC(=O)c2ccc(cc2OCC(=O)O)F
ACDLabs 12.01	C(NC(c1c(OCC(O)=O)cc(cc1)F)=O)c2cc(C(O)=O)ccc2

Name:

3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid

ZINC:

ZINC000584904976

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).