BioLiP

PDB

BioLiP

PDB CCD ID:

JGL

Number of entries in BioLiP:

Chemical formula:

C25 H20 F2 N4 O5 S

InChI:

InChI=1S/C25H20F2N4O5S/c1-3-37(33,34)30-15-5-7-21(35-22-6-4-14(26)8-19(22)27)16(9-15)18-12-31(2)25(32)17-10-23(36-24(17)18)20-11-28-13-29-20/h4-13,30H,3H2,1-2H3,(H,28,29)

InChIKey:

BWALAYQEQUFOGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]cnc5
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2oc(c3)c4cnc[nH]4)C)Oc5ccc(cc5F)F

Name:

~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

ChEMBL:

CHEMBL5209398

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).