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BioLiP

PDB CCD ID: U9W
Number of entries in BioLiP: 1
Chemical formula: C13 H17 Cl N2 O
InChI: InChI=1S/C13H17ClN2O/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)
InChIKey: WMWBLCFXKIUSDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl
Name:~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide
ZINC: ZINC000000392867
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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