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BioLiP

PDB CCD ID: 0BQ
Number of entries in BioLiP: 1
Chemical formula: C9 H7 N5 O
InChI: InChI=1S/C9H7N5O/c15-9-12-8(13-14-9)7-10-5-3-1-2-4-6(5)11-7/h1-4H,(H,10,11)(H2,12,13,14,15)
InChIKey: RSNCHZFKYVCLEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[nH]c(n2)C3=NNC(=O)N3
ACDLabs 12.01O=C1NC(=NN1)c1[NH]c2ccccc2n1
CACTVS 3.385O=C1NN=C(N1)c2[nH]c3ccccc3n2
Name:5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL: CHEMBL5079178
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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