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- ChemComp-K8D: 4-(methylamino)benzene-1,2-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: K8D
NameName: 4-(methylamino)benzene-1,2-dicarboxylic acid

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Chemical information

Composition
Formula: C9H9NO4 / Number of atoms: 23 / Formula weight: 195.172 / Formal charge: 0
Others

6n0r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K8D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N0R
History
Create componentNov 8, 2018
Initial releaseNov 13, 2019
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01c1(cc(NC)ccc1C(O)=O)C(O)=O
CACTVS 3.385CNc1ccc(C(O)=O)c(c1)C(O)=O
OpenEye OEToolkits 2.0.6CNc1ccc(c(c1)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CNc1ccc(C(O)=O)c(c1)C(O)=O
OpenEye OEToolkits 2.0.6CNc1ccc(c(c1)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H9NO4/c1-10-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)

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InChIKey

InChI 1.03WIVUEBNYALSDOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(methylamino)benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 2.0.64-(methylamino)phthalic acid

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PDB entries

Showing all 1 items

PDB-6n0r:
Crystal structure of Tdp1 catalytic domain in complex with compound XZ572

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