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- ChemComp-BE2: 2-AMINOBENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BE2
NameName: 2-aminobenzoic acid

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Chemical information

Composition
Formula: C7H7NO2 / Number of atoms: 17 / Formula weight: 137.136 / Formal charge: 0
Others

1an9

6AB

Type: L-PEPTIDE LINKING / PDB classification: HETAIN / One letter code: X / Three letter code: BE2 / Model coordinates PDB-ID: 1AN9 / Replaces: 6AB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)c1ccccc1N
CACTVS 3.341Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

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InChIKey

InChI 1.03RWZYAGGXGHYGMB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-aminobenzoic acid
OpenEye OEToolkits 1.5.02-aminobenzoic acid

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