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- ChemComp-3M0: 2-azanyl-3-methyl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3M0
NameName: 2-azanyl-3-methyl-benzoic acid / Synonyms: 3-methylanthranilate

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Chemical information

Composition
Formula: C8H9NO2 / Number of atoms: 20 / Formula weight: 151.163 / Formal charge: 0
Others

4owq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3M0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OWQ
History
Create componentFeb 6, 2014
Initial releaseApr 23, 2014
Modify descriptorSep 5, 2014
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 12.01O=C(O)c1cccc(c1N)C
CACTVS 3.385Cc1cccc(C(O)=O)c1N
OpenEye OEToolkits 1.9.2Cc1cccc(c1N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(C(O)=O)c1N
OpenEye OEToolkits 1.9.2Cc1cccc(c1N)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

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InChIKey

InChI 1.03WNAJXPYVTFYEST-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-3-methylbenzoic acid
OpenEye OEToolkits 1.9.22-azanyl-3-methyl-benzoic acid

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PDB entries

Showing all 3 items

PDB-4owq:
Anthranilate phosphoribosyl transferase from Mycobacterium tuberculosis in complex with 3-methylanthranilate, PRPP and Magnesium

PDB-5s9j:
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material

PDB-7hrr:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z94600359

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