BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJM

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O4

InChI:

InChI=1S/C14H16N2O4/c1-15-13(18)8-20-10-4-2-9(3-5-10)11-6-7-12(17)16-14(11)19/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,17,19)/t11-/m1/s1

InChIKey:

XHRWBMHYHBGQDM-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)COc1ccc(cc1)[CH]2CCC(=O)NC2=O
OpenEye OEToolkits 2.0.7	CNC(=O)COc1ccc(cc1)C2CCC(=O)NC2=O
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O

Name:

2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide

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).