BioLiP

PDB

BioLiP

PDB CCD ID:

RR3

Number of entries in BioLiP:

Chemical formula:

C15 H14 N6 O2 S

InChI:

InChI=1S/C15H14N6O2S/c1-21-14-13(8-19-21)17-10-18-15(14)20-24(22,23)9-12-4-2-11(3-5-12)6-7-16/h2-5,8,10H,6,9H2,1H3,(H,17,18,20)

InChIKey:

MNVMBEGUZDUKJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c12
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)ncnc2NS(=O)(=O)Cc3ccc(cc3)CC#N
CACTVS 3.385	Cn1ncc2ncnc(N[S](=O)(=O)Cc3ccc(CC#N)cc3)c12

Name:

1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide

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).