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BioLiP Library

PDB CCD ID: WOA
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N2 O
InChI: InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-/m0/s1
InChIKey: PVGKKAFLCYRCCI-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[CH]1CCCN(C1=O)c2ccccc2
ACDLabs 12.01c2(N1CCCC(NC)C1=O)ccccc2
OpenEye OEToolkits 2.0.7CNC1CCCN(C1=O)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN[C@H]1CCCN(C1=O)c2ccccc2
Name:(3S)-3-(methylamino)-1-phenylpiperidin-2-one
ZINC: ZINC000068592537
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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