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BioLiP

PDB CCD ID: NUB
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N3 O2
InChI: InChI=1S/C20H23N3O2/c1-14-11-16(13-22(2)20(14)24)19-21-17-5-3-4-6-18(17)23(19)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKey: IWELMDBRVJWCNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4
Name:1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one;
1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
ChEMBL: CHEMBL4456922
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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