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BioLiP

PDB CCD ID: J74
Number of entries in BioLiP: 1
Chemical formula: C12 H12 Cl N5 O4 S
InChI: InChI=1S/C12H12ClN5O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H,15,16,17)
InChIKey: XPZIHQXLSDNLNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CCNc2c(c(ncn2)Cl)[N+](=O)[O-])S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(CCNc2ncnc(Cl)c2[N+]([O-])=O)cc1
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)CCNc2ncnc(Cl)c2[N+]([O-])=O
Name:4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
ZINC: ZINC000064744339
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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