BioLiP

PDB

BioLiP

PDB CCD ID:

BW8

Number of entries in BioLiP:

Chemical formula:

C22 H18 F2 N4 O5 S

InChI:

InChI=1S/C22H18F2N4O5S/c1-25-21(31)18-10-14(6-7-26-18)33-13-3-4-17(15(23)9-13)28-22(32)27-12-2-5-19(16(24)8-12)34-11-20(29)30/h2-10H,11H2,1H3,(H,25,31)(H,29,30)(H2,27,28,32)

InChIKey:

LUCVAGIVDZCQRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1
OpenEye OEToolkits 2.0.6	CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O

Name:

2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid

ChEMBL:

CHEMBL4206212

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).