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- ChemComp-7XX: 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XX
NameName: 4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C13H10Cl2N2O2 / Number of atoms: 29 / Formula weight: 297.137 / Formal charge: 0
Others

5x1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7XX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X1V
History
Create componentFeb 7, 2017
Initial releaseMay 31, 2017
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl
OpenEye OEToolkits 2.0.6Cn1cc(cc1C(=O)N)C(=O)c2cccc(c2Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cc1C(N)=O)C(=O)c2cccc(Cl)c2Cl
OpenEye OEToolkits 2.0.6Cn1cc(cc1C(=O)N)C(=O)c2cccc(c2Cl)Cl

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InChI

InChI 1.03InChI=1S/C13H10Cl2N2O2/c1-17-6-7(5-10(17)13(16)19)12(18)8-3-2-4-9(14)11(8)15/h2-6H,1H3,(H2,16,19)

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InChIKey

InChI 1.03FMLVUFPKCOWTII-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5x1v:
PKM2 in complex with compound 2

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