BioLiP

PDB

BioLiP

PDB CCD ID:

VY2

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O3

InChI:

InChI=1S/C11H13NO3/c1-3-15-11(14)10(13)12-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,12,13)

InChIKey:

QXPRZYLYGVIPFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)C(=O)Nc1cccc(C)c1
ACDLabs 12.01	O=C(Nc1cc(C)ccc1)C(=O)OCC
OpenEye OEToolkits 2.0.7	CCOC(=O)C(=O)Nc1cccc(c1)C

Name:

ethyl (3-methylanilino)(oxo)acetate

ZINC:

ZINC000005324882

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).