BioLiP

PDB

BioLiP

PDB CCD ID:

J90

Number of entries in BioLiP:

Chemical formula:

C11 H11 N5 O5 S

InChI:

InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)

InChIKey:

OFSBPMITNGFAFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+]([O-])=O)cc1
ACDLabs 12.01	O=[N+]([O-])C1=C(N=CNC1=O)NCc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.7.0	c1cc(ccc1CNC2=C(C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N

Name:

4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide;
4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide

ChEMBL:

CHEMBL1233732

ZINC:

ZINC000058649836

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).