BioLiP

PDB

BioLiP

PDB CCD ID:

JS7

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O5 S

InChI:

InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)

InChIKey:

ZIQFGPRCONAHFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(OC)c2[N+]([O-])=O
OpenEye OEToolkits 1.7.0	COc1c(c(ncn1)NCCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]

Name:

4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide

ChEMBL:

CHEMBL1233768

ZINC:

ZINC000058638843

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).