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- ChemComp-3RG: 2-[(carboxymethyl)amino]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RG
NameName: 2-[(carboxymethyl)amino]benzoic acid

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Chemical information

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

3t40

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T40
History
Create componentJul 26, 2011
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 12.01O=C(O)c1ccccc1NCC(=O)O
CACTVS 3.370OC(=O)CNc1ccccc1C(O)=O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)O)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CNc1ccccc1C(O)=O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)O)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)

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InChIKey

InChI 1.03PJUXPMVQAZLJEX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(carboxymethyl)amino]benzoic acid
OpenEye OEToolkits 1.7.22-(carboxymethylamino)benzoic acid

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PDB entries

Showing all 1 items

PDB-3t40:
Crystal Structure of Mycobacterium tuberculosis Indole Glycerol Phosphate Synthase (IGPS) complex with N-2-Carboxyphenyl Glycine (CPG)

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