BioLiP

PDB

BioLiP

PDB CCD ID:

A1BO9

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3

InChI:

InChI=1S/C15H20N2O3/c1-20-13-5-3-2-4-11(13)8-9-17-10-12(15(16)19)6-7-14(17)18/h2-5,12H,6-10H2,1H3,(H2,16,19)/t12-/m0/s1

InChIKey:

LXGPKCNTFLTCMR-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CCN2CC(CCC2=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CCN2C[C@H](CCC2=O)C(=O)N
CACTVS 3.385	COc1ccccc1CCN2C[CH](CCC2=O)C(N)=O
CACTVS 3.385	COc1ccccc1CCN2C[C@H](CCC2=O)C(N)=O
ACDLabs 14.52	NC(=O)C1CCC(=O)N(CCc2ccccc2OC)C1

Name:

(3S)-1-[2-(2-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

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).