SEQ2FUN

BioLiP

PDB CCD ID: J75
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N6 O4 S
InChI: InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
InChIKey: NWXVSHBDWSMVNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1
OpenEye OEToolkits 1.7.0c1ccc(cc1)CNc2c(c(ncn2)NCc3ccc(cc3)S(=O)(=O)N)[N+](=O)[O-]
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3[N+]([O-])=O
Name:4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide;
4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
ChEMBL: CHEMBL1233727
ZINC: ZINC000058650723
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).