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BioLiP

PDB CCD ID: DZ7
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N O3
InChI: InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+
InChIKey: LPMOTUSFDTTWJL-UDWIEESQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(=O)C(=CC3CCN(CC3)Cc4ccccc4)C2
CACTVS 3.385COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(=O)/C(=C/C3CCN(CC3)Cc4ccccc4)/C2
CACTVS 3.385COc1cc2CC(=C/C3CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC
Name:(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
ChEMBL: CHEMBL168938
ZINC: ZINC000000597028
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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