BioLiP

PDB

BioLiP

PDB CCD ID:

1E5

Number of entries in BioLiP:

Chemical formula:

C14 H10 F N O5

InChI:

InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)

InChIKey:

JGGHMGTXTAKFQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O
ACDLabs 12.01	O=C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2

Name:

6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid

ChEMBL:

CHEMBL2316893

ZINC:

ZINC000095595066

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).