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- ChemComp-61M: 3-(2-aminophenyl)-3-oxopropanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 61M
NameName: 3-(2-aminophenyl)-3-oxopropanoic acid / Synonyms: 2-aminobenzoylacetate

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Chemical information

Composition
Formula: C9H9NO3 / Number of atoms: 22 / Formula weight: 179.173 / Formal charge: 0
Others

5hio

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 61M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HIO
History
Create componentJan 13, 2016
Initial releaseApr 27, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / NMRShiftDB / PubChem / SureChEMBL / 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 12.01C(C(O)=O)C(c1ccccc1N)=O
CACTVS 3.385Nc1ccccc1C(=O)CC(O)=O
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)CC(=O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccccc1C(=O)CC(O)=O
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C(=O)CC(=O)O)N

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InChI

InChI 1.03InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)

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InChIKey

InChI 1.03POAXUNDIOGWQOC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-aminophenyl)-3-oxopropanoic acid
OpenEye OEToolkits 2.0.43-(2-aminophenyl)-3-oxidanylidene-propanoic acid

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PDB entries

Showing all 2 items

PDB-5hio:
Crystal Structure of PQS Response Protein PqsE in Complex with 2-aminobenzoylacetate

PDB-6sw2:
Crystal Structure of P. aeruginosa PqsL in complex with 2-aminobenzoylacetate

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