SEQ2FUN

BioLiP

PDB CCD ID: TNE
Number of entries in BioLiP: 3
Chemical formula: C8 H13 N O
InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN1[C@H]2CC[C@@H]1CC(=O)C2
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(=O)C2
CACTVS 3.341CN1[CH]2CC[CH]1CC(=O)C2
ACDLabs 10.04O=C1CC2N(C)C(C1)CC2
Name:8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE;
TROPINONE
ChEMBL: CHEMBL1236344
DrugBank: DB01874
ZINC: ZINC000012359923
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).