BioLiP

PDB

BioLiP

PDB CCD ID:

QBI

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O3 S

InChI:

InChI=1S/C12H16N4O3S/c13-11-9(8-14-12(17)16-11)4-3-7-15-20(18,19)10-5-1-2-6-10/h8,10,15H,1-2,5-7H2,(H3,13,14,16,17)

InChIKey:

NLRKPGXUNFPAJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2
OpenEye OEToolkits 2.0.7	C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N

Name:

~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide;
N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide

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).