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- ChemComp-NNI: O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NNI
NameName: O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate

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Chemical information

Composition
Formula: C17H13IN2O3S / Number of atoms: 37 / Formula weight: 452.266 / Formal charge: 0
Others

2vg7

Type: non-polymer / Three letter code: NNI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VG7
History
Create componentNov 8, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Ic1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
CACTVS 3.341Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)I

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SMILES CANONICAL

CACTVS 3.341Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)I

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InChI

InChI 1.03InChI=1S/C17H13IN2O3S/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)

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InChIKey

InChI 1.03CYYIBMGIJWXZEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2vg7:
Crystal structures of HIV-1 reverse transcriptase complexes with thiocarbamate non-nucleoside inhibitors

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