BioLiP

PDB

BioLiP

PDB CCD ID:

325

Number of entries in BioLiP:

Chemical formula:

C21 H16 F2 N4 O3 S

InChI:

InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)

InChIKey:

ILXJWLWSYAWJKZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cccnc4
ACDLabs 12.01	O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4cccnc4)CC
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4cccnc4)F

Name:

N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide;
PLX3203

DrugBank:

DB07000

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).