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- ChemComp-27O: (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 27O
NameName: (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid / Synonyms: (R)-Vedaprofen

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Chemical information

Composition
Formula: C19H22O2 / Number of atoms: 43 / Formula weight: 282.377 / Formal charge: 0
Others

4mjp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 27O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MJP
History
Create componentSep 5, 2013
Initial releaseSep 18, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Nikkaji / PubChem / 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)C(c2ccc(c1ccccc12)C3CCCCC3)C
CACTVS 3.385C[CH](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
OpenEye OEToolkits 1.7.6CC(c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
OpenEye OEToolkits 1.7.6C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1

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InChIKey

InChI 1.03VZUGVMQFWFVFBX-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
OpenEye OEToolkits 1.7.6(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4mjp:
E. coli sliding clamp in complex with (R)-Vedaprofen

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