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BioLiP

PDB CCD ID: 4AU
Number of entries in BioLiP: 1
Chemical formula: C12 H9 N3 O
InChI: InChI=1S/C12H9N3O/c16-11(10-6-3-7-13-10)12-14-8-4-1-2-5-9(8)15-12/h1-7,13H,(H,14,15)
InChIKey: WKGKIJSPPFRZEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c2nc1ccccc1n2)c3cccn3
CACTVS 3.385O=C(c1[nH]ccc1)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc[nH]3
Name:1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
ChEMBL: CHEMBL2089060
ZINC: ZINC000084689594
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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