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- ChemComp-0GA: 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0GA
NameName: 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid

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Chemical information

Composition
Formula: C11H10O6 / Number of atoms: 27 / Formula weight: 238.193 / Formal charge: 0
Others

3veh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0GA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VEH
History
Create componentJan 9, 2012
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(O/C(C(=O)O)=C\C)c1O
CACTVS 3.370CC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.6CC=C(C(=O)O)Oc1cccc(c1O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370C/C=C(Oc1cccc(C(O)=O)c1O)/C(O)=O
OpenEye OEToolkits 1.7.6C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-

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InChIKey

InChI 1.03MPHSNGOSXHODDD-UQCOIBPSSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
OpenEye OEToolkits 1.7.62-oxidanyl-3-[(Z)-1-oxidanyl-1-oxidanylidene-but-2-en-2-yl]oxy-benzoic acid

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PDB entries

Showing all 3 items

PDB-3veh:
Structure of a M. tuberculosis salicylate synthase, MbtI, in complex with an inhibitor methylAMT

PDB-5cwa:
Structure of Anthranilate Synthase Component I (TrpE) from Mycobacterium tuberculosis with inhibitor bound

PDB-8qn5:
M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form)

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