BioLiP

PDB

BioLiP

PDB CCD ID:

NNB

Number of entries in BioLiP:

Chemical formula:

C17 H13 Br N2 O3 S

InChI:

InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

InChIKey:

BDVAWAILQCYMQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)Br
CACTVS 3.341	Brc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1

Name:

O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate

ChEMBL:

CHEMBL191190

DrugBank:

DB08281

ZINC:

ZINC000018415445

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).