BioLiP

PDB

BioLiP

PDB CCD ID:

8XS

Number of entries in BioLiP:

Chemical formula:

C23 H16 F N O4

InChI:

InChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)

InChIKey:

UACLAKWHWHENCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(O)=O)c4ccc(F)cc4
ACDLabs 12.01	c1c(C(O)=O)cccc1c4ccc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c4
OpenEye OEToolkits 2.0.6	CNC(=O)c1c2cc(ccc2oc1c3ccc(cc3)F)c4cccc(c4)C(=O)O

Name:

3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

ChEMBL:

CHEMBL4085948

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).