BioLiP

PDB

BioLiP

PDB CCD ID:

KTO

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O2

InChI:

InChI=1S/C8H13NO2/c10-8-4-6-2-1-3-7(5-8)9(6)11/h6-7,11H,1-5H2/t6-,7+

InChIKey:

KCMINNPTGLFCCL-KNVOCYPGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ON1[C@H]2CCC[C@@H]1CC(=O)C2
CACTVS 3.385	ON1[CH]2CCC[CH]1CC(=O)C2
OpenEye OEToolkits 2.0.7	C1C[C@@H]2CC(=O)C[C@H](C1)N2O
OpenEye OEToolkits 2.0.7	C1CC2CC(=O)CC(C1)N2O

Name:

(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one

ZINC:

ZINC000584905597

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).