BioLiP

PDB

BioLiP

PDB CCD ID:

A1B72

Number of entries in BioLiP:

Chemical formula:

C17 H22 N2 O

InChI:

InChI=1S/C17H22N2O/c1-13(19-10-6-2-3-7-11-19)17(20)15-12-18-16-9-5-4-8-14(15)16/h4-5,8-9,12-13,18H,2-3,6-7,10-11H2,1H3/t13-/m0/s1

InChIKey:

OLYBVEMMSRDXDJ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C(=O)c1c[nH]c2c1cccc2)N3CCCCCC3
CACTVS 3.385	C[CH](N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
CACTVS 3.385	C[C@H](N1CCCCCC1)C(=O)c2c[nH]c3ccccc23
OpenEye OEToolkits 3.1.0.0	C[C@@H](C(=O)c1c[nH]c2c1cccc2)N3CCCCCC3
ACDLabs 14.52	CC(C(=O)c1c[NH]c2ccccc21)N1CCCCCC1

Name:

(2S)-2-(azepan-1-yl)-1-(1H-indol-3-yl)propan-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).