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BioLiP

PDB CCD ID: A1IBV
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N3 O
InChI: InChI=1S/C17H16ClN3O/c1-12-8-14(10-20(2)17(12)22)16-19-15(18)11-21(16)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3
InChIKey: NCQBXRVQMFGJAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc(cn2Cc3ccccc3)Cl
Name:5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
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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