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BioLiP

PDB CCD ID: J45
Number of entries in BioLiP: 1
Chemical formula: C10 H8 Cl N5 O4 S
InChI: InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)
InChIKey: DCTSAUVMCCOZNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2c(c(ncn2)Cl)[N+](=O)[O-])S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)Nc2ncnc(Cl)c2[N+]([O-])=O
Name:4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
ChEMBL: CHEMBL1233722
ZINC: ZINC000058638735
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)(download the PDF file).
  • 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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