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- ChemComp-RVB: 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid -

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Basic information

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

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Chemical information

Composition
Formula: C13H14O6 / Number of atoms: 33 / Formula weight: 266.247 / Formal charge: 0
Others

3rv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RV7
History
Create componentMay 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify atom idMay 10, 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(C)C)c1O
CACTVS 3.370CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C=C(C(=O)O)Oc1cccc(c1O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H14O6/c1-7(2)6-10(13(17)18)19-9-5-3-4-8(11(9)14)12(15)16/h3-7,14H,1-2H3,(H,15,16)(H,17,18)/b10-6-

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InChIKey

InChI 1.03JVNCGLFIPFSTSG-POHAHGRESA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
OpenEye OEToolkits 1.7.63-[(Z)-4-methyl-1-oxidanyl-1-oxidanylidene-pent-2-en-2-yl]oxy-2-oxidanyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-3rv7:
Structure of a M. tuberculosis Salicylate Synthase, MbtI, in Complex with an Inhibitor with Isopropyl R-Group

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