BioLiP

PDB

BioLiP

PDB CCD ID:

J71

Number of entries in BioLiP:

Chemical formula:

C12 H13 N5 O5 S

InChI:

InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)

InChIKey:

OZWJHSDFZMDTAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1c(c(ncn1)NCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
CACTVS 3.370	COc1ncnc(NCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)CNc2ncnc(OC)c2[N+]([O-])=O

Name:

4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide;
4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide

ChEMBL:

CHEMBL1233725

ZINC:

ZINC000058638498

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).