BioLiP

PDB

BioLiP

PDB CCD ID:

30L

Number of entries in BioLiP:

Chemical formula:

C16 H13 F N2 O6

InChI:

InChI=1S/C16H13FN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)

InChIKey:

HOFFXZBMYHZMTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)F
CACTVS 3.385	OC(=O)COc1cc(F)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1cccc(c1)CNC(=O)c2ccc(F)cc2OCC(=O)O

Name:

{5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid

ZINC:

ZINC000136147295

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).