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BioLiP

PDB CCD ID: 3H5
Number of entries in BioLiP: 4
Chemical formula: C13 H13 N5 O
InChI: InChI=1S/C13H13N5O/c1-8-9(7-18(2)17-8)12(19)16-13-14-10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H2,14,15,16,19)
InChIKey: ATWRDFSNOOXDOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cn(nc1C)C)Nc3nc2ccccc2n3
CACTVS 3.385Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)C(=O)Nc2[nH]c3ccccc3n2
Name:N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
ZINC: ZINC000011932186
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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