BioLiP

PDB

BioLiP

PDB CCD ID:

88P

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O3

InChI:

InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3

InChIKey:

QMQMLKBVJSOVCI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2
ACDLabs 12.01	c21c(c(C(OCC)=O)nc1C)CCCC2=O
CACTVS 3.385	CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12

Name:

ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

ChEMBL:

CHEMBL4089989

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).