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BioLiP

PDB CCD ID: J71
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1c(c(ncn1)NCc2ccc(cc2)S(=O)(=O)N)[N+](=O)[O-]
CACTVS 3.370COc1ncnc(NCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O
ACDLabs 12.01O=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, Peter L 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).

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