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BioLiP

PDB CCD ID: 1MS
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N5 O5 S
InChI: InChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)
InChIKey: DPIRXVCCFDCYGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
ACDLabs 10.04O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2[N+]([O-])=O
CACTVS 3.341Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1
Name:N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide
ZINC: ZINC000034468874
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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