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- ChemComp-52X: methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate -

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Basic information

EntryDatabase: PDB chemical components / ID: 52X
NameName: methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate

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Chemical information

Composition
Formula: C14H16IN3O3 / Number of atoms: 37 / Formula weight: 401.2 / Formal charge: 0
Others

3owh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OWH
History
Create componentSep 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(OC)Nc1cc2c(cc1)nc(I)c2CCNC(=O)C
CACTVS 3.370COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
OpenEye OEToolkits 1.7.0CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC

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SMILES CANONICAL

CACTVS 3.370COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
OpenEye OEToolkits 1.7.0CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC

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InChI

InChI 1.03InChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)

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InChIKey

InChI 1.03BMRSKORHUNWKLU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate
OpenEye OEToolkits 1.7.0methyl N-[3-(2-acetamidoethyl)-2-iodo-1H-indol-5-yl]carbamate

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PDB entries

Showing all 1 items

PDB-3owh:
X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values

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