Chemical Components in the PDB

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NNB : Summary

Code

NNB

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 10.04 O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
OpenEye OEToolkits 1.5.0 O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-bromophenyl)amino]methanethioate

Formula

C17 H13 Br N2 O3 S

Formal charge

0

Molecular weight

405.266 Da

SMILES

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

IUPAC 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)

IUPAC InChI key

BDVAWAILQCYMQE-UHFFFAOYSA-N
NNB

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned