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BioLiP

PDB CCD ID: QNN
Number of entries in BioLiP: 22
Chemical formula: C8 H13 N O
InChI: InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKey: LGOHLIRGPFPGKT-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1N2CCC(CC2)C1=O
OpenEye OEToolkits 2.0.7CC1C(=O)C2CCN1CC2
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)C2CCN1CC2
CACTVS 3.385C[C@@H]1N2CCC(CC2)C1=O
Name:(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
ZINC: ZINC000039217046
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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