BioLiP

PDB

BioLiP

PDB CCD ID:

JM0

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O3 S

InChI:

InChI=1S/C15H19N5O3S/c1-5-6-11-16-9(2)13-14(19-24(4,21)22)17-10-7-8-12(23-3)18-15(10)20(11)13/h7-8H,5-6H2,1-4H3,(H,17,19)

InChIKey:

WYHTXPAKFZNNJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCc1nc(C)c2n1c3nc(OC)ccc3nc2N[S](C)(=O)=O
ACDLabs 12.01	CS(=O)(=O)Nc1nc2ccc(OC)nc2n2c1c(C)nc2CCC
OpenEye OEToolkits 2.0.7	CCCc1nc(c2n1c3c(ccc(n3)OC)nc2NS(=O)(=O)C)C

Name:

N-[(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-yl]methanesulfonamide

ChEMBL:

CHEMBL1085374

ZINC:

ZINC000049037523

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).