BioLiP

PDB

BioLiP

PDB CCD ID:

4P0

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.9.2	CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
ACDLabs 12.01	C(C)(C=1C2CCC(CCC=1)N2)=O
OpenEye OEToolkits 1.9.2	CC(=O)C1=CCCC2CCC1N2
CACTVS 3.385	CC(=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, 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).