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BioLiP

PDB CCD ID: 4P0
Number of entries in BioLiP: 18
Chemical formula: C10 H15 N O
InChI: InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1
InChIKey: SGNXVBOIDPPRJJ-PSASIEDQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
ACDLabs 12.01C(C)(C=1C2CCC(CCC=1)N2)=O
OpenEye OEToolkits 1.9.2CC(=O)C1=CCCC2CCC1N2
CACTVS 3.385CC(=O)C1=CCC[CH]2CC[CH]1N2
Name:1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
ChEMBL: CHEMBL2332144
ZINC: ZINC000004098885
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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