BioLiP

PDB

BioLiP

PDB CCD ID:

SV1

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O3

InChI:

InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2

InChIKey:

VKURJRUODVXQJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CCOC(=O)Cc2ccc(cc2C=O)N
ACDLabs 12.01	O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O
CACTVS 3.385	Nc1ccc(CC(=O)OCCc2ccccc2)c(C=O)c1

Name:

2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate

ZINC:

ZINC000095920857

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).