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- ChemComp-71F: 2-methoxybenzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 71F
NameName: 2-methoxybenzoic acid

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Chemical information

Composition
Formula: C8H8O3 / Number of atoms: 19 / Formula weight: 152.147 / Formal charge: 0
Others

5sxd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SXD
History
Create componentAug 10, 2016
Initial releaseFeb 15, 2017
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 12.01COc1c(C(O)=O)cccc1
CACTVS 3.385COc1ccccc1C(O)=O
OpenEye OEToolkits 2.0.5COc1ccccc1C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1C(O)=O
OpenEye OEToolkits 2.0.5COc1ccccc1C(=O)O

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InChI

InChI 1.03InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

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InChIKey

InChI 1.03ILUJQPXNXACGAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxybenzoic acid
OpenEye OEToolkits 2.0.52-methoxybenzoic acid

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PDB entries

Showing all 2 items

PDB-5sxd:
Crystal Structure of PI3Kalpha in complex with fragment 22

PDB-6cym:
Reversible Covalent Direct Thrombin Inhibitors

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