BioLiP

PDB

BioLiP

PDB CCD ID:

A9L

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O7 S

InChI:

InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

InChIKey:

IMOZEMNVLZVGJZ-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C
ACDLabs 12.01	c1(cccc3c1C(N(C(CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC(C)=O
CACTVS 3.385	CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O
OpenEye OEToolkits 2.0.6	CCOc1cc(ccc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O)NC(=O)C
CACTVS 3.385	CCOc1cc(ccc1OC)[C@@H](C[S](C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O

Name:

N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide

ChEMBL:

CHEMBL514800

DrugBank:

DB05676

ZINC:

ZINC000030691736

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).