BioLiP

PDB

BioLiP

PDB CCD ID:

WD7

Number of entries in BioLiP:

Chemical formula:

C11 H16 N6 O4 S2

InChI:

InChI=1S/C11H16N6O4S2/c1-15-8-7(9(22)16(2)11(15)19)17(6-13-8)5-4-12-10(18)14-23(3,20)21/h6H,4-5H2,1-3H3,(H2,12,14,18)

InChIKey:

CEDCEGLXBVDTJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(C)c2ncn(CCNC(=O)N[S](C)(=O)=O)c2C1=S
OpenEye OEToolkits 2.0.7	CN1c2c(n(cn2)CCNC(=O)NS(=O)(=O)C)C(=S)N(C1=O)C
ACDLabs 12.01	c12C(N(C)C(=O)N(C)c1ncn2CCNC(NS(C)(=O)=O)=O)=S

Name:

N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}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).