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BioLiP

PDB CCD ID: 5U2
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N2 O4
InChI: InChI=1S/C19H24N2O4/c1-12-5-14(8-20(2)19(12)23)13-6-17(24-3)16(18(7-13)25-4)11-21-9-15(22)10-21/h5-8,15,22H,9-11H2,1-4H3
InChIKey: YZIWDEXMYWHXDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1=CC(=CN(C1=O)C)c2cc(c(c(c2)OC)CN3CC(C3)O)OC
CACTVS 3.385COc1cc(cc(OC)c1CN2CC(O)C2)C3=CN(C)C(=O)C(=C3)C
Name:5-[3,5-dimethoxy-4-[(3-oxidanylazetidin-1-yl)methyl]phenyl]-1,3-dimethyl-pyridin-2-one
ChEMBL: CHEMBL3823369
ZINC: ZINC000584905339
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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