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BioLiP Library

PDB CCD ID: A1AQ2
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N2 O2
InChI: InChI=1S/C24H32N2O2/c1-2-24(28)26(18-21-9-6-10-22(17-21)19-27)23-12-15-25(16-13-23)14-11-20-7-4-3-5-8-20/h3-10,17,23,27H,2,11-16,18-19H2,1H3
InChIKey: BOKVRDQXYXXJGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccccc3
CACTVS 3.385CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CCc3ccccc3
ACDLabs 12.01CCC(=O)N(Cc1cccc(CO)c1)C1CCN(CCc2ccccc2)CC1
Name:N-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
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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