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- ChemComp-20C: 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20C
NameName: 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
Synonyms: 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindol-2-yl)benzoic acid

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Chemical information

Composition
Formula: C16H11NO5 / Number of atoms: 33 / Formula weight: 297.262 / Formal charge: 0
Others

3ik1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IK1
History
Create componentAug 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(O)c1ccc(cc1O)N3C(=O)c2cccc(c2C3=O)C
CACTVS 3.352Cc1cccc2C(=O)N(c3ccc(C(O)=O)c(O)c3)C(=O)c12
OpenEye OEToolkits 1.7.0Cc1cccc2c1C(=O)N(C2=O)c3ccc(c(c3)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352Cc1cccc2C(=O)N(c3ccc(C(O)=O)c(O)c3)C(=O)c12
OpenEye OEToolkits 1.7.0Cc1cccc2c1C(=O)N(C2=O)c3ccc(c(c3)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H11NO5/c1-8-3-2-4-11-13(8)15(20)17(14(11)19)9-5-6-10(16(21)22)12(18)7-9/h2-7,18H,1H3,(H,21,22)

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InChIKey

InChI 1.03SPKSOWKQTVDRTK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.022-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
OpenEye OEToolkits 1.6.12-hydroxy-4-(4-methyl-1,3-dioxo-isoindol-2-yl)benzoic acid

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PDB entries

Showing all 1 items

PDB-3ik1:
Lactobacillus casei Thymidylate Synthase in Ternary Complex with dUMP and the Phtalimidic Derivative 20C

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