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BioLiP

PDB CCD ID: DZ0
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N O2
InChI: InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+
InChIKey: CNIWTTNRVIMZIP-DEDYPNTBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc4)C2=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc4ccccc4)/C2=O
CACTVS 3.385COc1ccc2c(CC(=C/C3CCN(CC3)Cc4ccccc4)\C2=O)c1
Name:(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
ChEMBL: CHEMBL3818084
ZINC: ZINC000137817655
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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