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- ChemComp-4QO: 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QO
NameName: 2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide

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Chemical information

Composition
Formula: C22H26ClN3O2 / Number of atoms: 54 / Formula weight: 399.914 / Formal charge: 0
Others

4zqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZQN
History
Create componentMay 12, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
CACTVS 3.385CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
OpenEye OEToolkits 1.9.2CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
OpenEye OEToolkits 1.9.2CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl

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InChI

InChI 1.03InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)

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InChIKey

InChI 1.03ORLSJKGKUHETDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
OpenEye OEToolkits 1.9.22-chloranyl-N,N-dimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide

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PDB entries

Showing all 1 items

PDB-4zqn:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor P41

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