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BioLiP

PDB CCD ID: 2VQ
Number of entries in BioLiP: 1
Chemical formula: C6 H11 N5 O4 S
InChI: InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)
InChIKey: AVSMSXHPIYIKIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cnc(n1CCNS(=O)(=O)N)C
CACTVS 3.385Cc1ncc(n1CCN[S](N)(=O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1ncc(n1CCNS(=O)(=O)N)[N+](=O)[O-]
Name:N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
ChEMBL: CHEMBL3087323
DrugBank: DB12741
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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