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BioLiP

PDB CCD ID: UAQ
Number of entries in BioLiP: 1
Chemical formula: C12 H18 N2 O2
InChI: InChI=1S/C12H18N2O2/c1-10-4-6-14(7-5-10)12(15)13-9-11-3-2-8-16-11/h2-3,8,10H,4-7,9H2,1H3,(H,13,15)
InChIKey: WVQSALJZZLSNAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1CCN(CC1)C(=O)NCc2occc2
OpenEye OEToolkits 2.0.7CC1CCN(CC1)C(=O)NCc2ccco2
Name:~{N}-(furan-2-ylmethyl)-4-methyl-piperidine-1-carboxamide
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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