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- ChemComp-7C1: 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7C1
NameName: 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide
Synonyms: 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzene-1-carboximidamide

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Chemical information

Composition
Formula: C16H13N3O2 / Number of atoms: 34 / Formula weight: 279.293 / Formal charge: 0
Others

3ik0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7C1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IK0
History
Create componentAug 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 11.02O=C2c1cccc(c1C(=O)N2c3ccc(C(=[N@H])N)cc3)C
CACTVS 3.352Cc1cccc2C(=O)N(C(=O)c12)c3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.0Cc1cccc2c1C(=O)N(C2=O)c3ccc(cc3)C(=N)N

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SMILES CANONICAL

CACTVS 3.352Cc1cccc2C(=O)N(C(=O)c12)c3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.0[H]/N=C(\c1ccc(cc1)N2C(=O)c3cccc(c3C2=O)C)/N

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InChI

InChI 1.03InChI=1S/C16H13N3O2/c1-9-3-2-4-12-13(9)16(21)19(15(12)20)11-7-5-10(6-8-11)14(17)18/h2-8H,1H3,(H3,17,18)

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InChIKey

InChI 1.03KDWKLFURLBISCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.024-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboximidamide
OpenEye OEToolkits 1.6.14-(4-methyl-1,3-dioxo-isoindol-2-yl)benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-3ik0:
Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 7C1

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