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BioLiP

PDB CCD ID: M1I
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N3 O2
InChI: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3
InChIKey: ASRLBLHATMXGPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4CCN(CC4)C)C)C
CACTVS 3.385COc1cc(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C
Name:5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one
ChEMBL: CHEMBL5209881
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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