BioLiP

PDB

BioLiP

PDB CCD ID:

VF9

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O2

InChI:

InChI=1S/C12H17NO2/c1-10(14)13-8-4-2-3-6-11(13)12-7-5-9-15-12/h5,7,9,11H,2-4,6,8H2,1H3/t11-/m0/s1

InChIKey:

QOYGJLCZJYYQLA-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCCCCC1c2ccco2
ACDLabs 12.01	CC(=O)N1CCCCCC1c1ccco1
OpenEye OEToolkits 2.0.7	CC(=O)N1CCCCC[C@H]1c2ccco2
CACTVS 3.385	CC(=O)N1CCCCC[CH]1c2occc2
CACTVS 3.385	CC(=O)N1CCCCC[C@H]1c2occc2

Name:

1-[(2S)-2-(furan-2-yl)azepan-1-yl]ethan-1-one

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).