BioLiP

PDB

BioLiP

PDB CCD ID:

A1EC4

Number of entries in BioLiP:

Chemical formula:

C19 H16 F N O4

InChI:

InChI=1S/C19H16FNO4/c1-21(10-12-2-4-13(5-3-12)19(23)24)18(22)15-8-14-6-7-16(20)9-17(14)25-11-15/h2-9H,10-11H2,1H3,(H,23,24)

InChIKey:

OQIUBBLCWUHZFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(Cc1ccc(cc1)C(O)=O)C(=O)C2=Cc3ccc(F)cc3OC2
OpenEye OEToolkits 2.0.7	CN(Cc1ccc(cc1)C(=O)O)C(=O)C2=Cc3ccc(cc3OC2)F

Name:

4-[[(7-fluoranyl-3,4-dihydro-2~{H}-chromen-3-yl)carbonyl-methyl-amino]methyl]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).