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BioLiP

PDB CCD ID: P85
Number of entries in BioLiP: 4
Chemical formula: C25 H27 F N2 O
InChI: InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKey: VTAUBQMDNJOEAK-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F
CACTVS 3.385C[C@@H](N1CC[C@@H](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34
CACTVS 3.385C[CH](N1CC[CH](CC1)C(=O)NCc2ccc(F)cc2)c3cccc4ccccc34
OpenEye OEToolkits 1.9.2C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4ccc(cc4)F
ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4
Name:N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
ChEMBL: CHEMBL3233814
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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