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- ChemComp-02S: 4-(benzyloxy)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 02S
NameName: 4-(benzyloxy)benzoic acid

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Chemical information

Composition
Formula: C14H12O3 / Number of atoms: 29 / Formula weight: 228.243 / Formal charge: 0
Others

3oev

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 02S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OEV
History
Create componentJun 27, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C(O)c2ccc(OCc1ccccc1)cc2
CACTVS 3.370OC(=O)c1ccc(OCc2ccccc2)cc1
OpenEye OEToolkits 1.7.2c1ccc(cc1)COc2ccc(cc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(OCc2ccccc2)cc1
OpenEye OEToolkits 1.7.2c1ccc(cc1)COc2ccc(cc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

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InChIKey

InChI 1.03AQSCHALQLXXKKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(benzyloxy)benzoic acid
OpenEye OEToolkits 1.7.24-phenylmethoxybenzoic acid

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PDB entries

Showing all 1 items

PDB-5qec:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000270a

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