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BioLiP

PDB CCD ID: 8SV
Number of entries in BioLiP: 2
Chemical formula: C10 H12 N4 O3
InChI: InChI=1S/C10H12N4O3/c1-11-6-4-8-9(5-7(6)14(16)17)13(3)10(15)12(8)2/h4-5,11H,1-3H3
InChIKey: VKEVNWDJJFOSCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNc1cc2c(cc1[N+](=O)[O-])N(C(=O)N2C)C
ACDLabs 12.01N(c2c(cc1N(C(=O)N(c1c2)C)C)[N+]([O-])=O)C
CACTVS 3.385CNc1cc2N(C)C(=O)N(C)c2cc1[N+]([O-])=O
Name:1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
ZINC: ZINC000003904426
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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