BioLiP

PDB

BioLiP

PDB CCD ID:

H0A

Number of entries in BioLiP:

Chemical formula:

C15 H19 N O2

InChI:

InChI=1S/C15H19NO2/c1-12(17)16-11-5-3-4-6-15(16)13-7-9-14(18-2)10-8-13/h3-4,7-10,15H,5-6,11H2,1-2H3/t15-/m0/s1

InChIKey:

GDQRKUSTNBZDEQ-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CCC=CC[C@H]1c2ccc(cc2)OC
OpenEye OEToolkits 2.0.6	CC(=O)N1CCC=CCC1c2ccc(cc2)OC
CACTVS 3.385	COc1ccc(cc1)[CH]2CC=CCCN2C(C)=O
CACTVS 3.385	COc1ccc(cc1)[C@@H]2CC=CCCN2C(C)=O
ACDLabs 12.01	c1(ccc(cc1)OC)C2N(CCC=CC2)C(=O)C

Name:

1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-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).