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BioLiP

PDB CCD ID: JS7
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.370COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+]([O-])=O
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(OC)c2[N+]([O-])=O
OpenEye OEToolkits 1.7.0COc1c(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, 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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