BioLiP

PDB

BioLiP

PDB CCD ID:

D7X

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4 S

InChI:

InChI=1S/C21H19N3O4S/c1-14-12-18(24-11-10-22-21(25)20(14)24)17-13-15(23-29(2,26)27)8-9-19(17)28-16-6-4-3-5-7-16/h3-13,23H,1-2H3,(H,22,25)

InChIKey:

RZNRDMSSIKQWGN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(n2c1C(=O)NC=C2)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C
CACTVS 3.385	Cc1cc(n2C=CNC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4

Name:

N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide

ChEMBL:

CHEMBL4461662

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).