BioLiP

PDB

BioLiP

PDB CCD ID:

JHS

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O2

InChI:

InChI=1S/C14H19NO2/c1-12(16)15-11-14(7-9-17-10-8-14)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,15,16)

InChIKey:

NGIANCGROXYCRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1OCCC(CNC(C)=O)(C1)c2ccccc2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	CC(=O)NCC1(CCOCC1)c2ccccc2

Name:

N-[(4-phenyloxan-4-yl)methyl]acetamide

ZINC:

ZINC000000209570

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).