BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXC

Number of entries in BioLiP:

Chemical formula:

C11 H11 N O3

InChI:

InChI=1S/C11H11NO3/c1-15-10(13)6-9-7-4-2-3-5-8(7)11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)/t9-/m0/s1

InChIKey:

VQDYXVYRKPNTGL-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C[C@@H]1NC(=O)c2ccccc12
OpenEye OEToolkits 3.1.0.0	COC(=O)CC1c2ccccc2C(=O)N1
ACDLabs 14.52	O=C(OC)CC1NC(=O)c2ccccc21
CACTVS 3.385	COC(=O)C[CH]1NC(=O)c2ccccc12
OpenEye OEToolkits 3.1.0.0	COC(=O)C[C@H]1c2ccccc2C(=O)N1

Name:

methyl [(1S)-3-oxo-2,3-dihydro-1H-isoindol-1-yl]acetate

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).