BioLiP

PDB

BioLiP

PDB CCD ID:

XJF

Number of entries in BioLiP:

Chemical formula:

C17 H24 N2 O2

InChI:

InChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1

InChIKey:

FPJMUPBEEXJERJ-WBVHZDCISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)OCC23CCCCC2NCCC3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)OC[C@@]23CCCC[C@H]2NCCC3
CACTVS 3.385	O=C(Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3
CACTVS 3.385	O=C(Nc1ccccc1)OC[C@@]23CCCC[C@H]2NCCC3

Name:

[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate

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).