BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMX

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O4

InChI:

InChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18)

InChIKey:

XBMWXWYNYYVTMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)c1ccc2C(=O)N(C(=O)c2c1)C(C)(C)C
OpenEye OEToolkits 3.1.0.0	CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)O
CACTVS 3.385	CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(O)=O

Name:

2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

ChEMBL:

CHEMBL1730462

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).