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- ChemComp-644: 2,6-bis[(2-carboxyphenyl)amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 644
NameName: 2,6-bis[(2-carboxyphenyl)amino]benzoic acid

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Chemical information

Composition
Formula: C21H16N2O6 / Number of atoms: 45 / Formula weight: 392.362 / Formal charge: 0
Others

4m0r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 644 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M0R
History
Create componentAug 12, 2013
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(O)c1ccccc1Nc3cccc(Nc2c(C(=O)O)cccc2)c3C(=O)O
CACTVS 3.385OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)Nc2cccc(c2C(=O)O)Nc3ccccc3C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1Nc2cccc(Nc3ccccc3C(O)=O)c2C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)Nc2cccc(c2C(=O)O)Nc3ccccc3C(=O)O

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InChI

InChI 1.03InChI=1S/C21H16N2O6/c24-19(25)12-6-1-3-8-14(12)22-16-10-5-11-17(18(16)21(28)29)23-15-9-4-2-7-13(15)20(26)27/h1-11,22-23H,(H,24,25)(H,26,27)(H,28,29)

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InChIKey

InChI 1.03KUKYCRSGSBMBMX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-bis[(2-carboxyphenyl)amino]benzoic acid
OpenEye OEToolkits 1.7.62,6-bis[(2-carboxyphenyl)amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4m0r:
Trianthranilate-like analogue bound to anthranilate phosphoribosyltransferase (AnPRT; TrpD).

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