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- ChemComp-IZP: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IZP
NameName: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid / Synonyms: (R)-Ibuprofen

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Chemical information

Composition
Formula: C13H18O2 / Number of atoms: 33 / Formula weight: 206.281 / Formal charge: 0
Others

3p6g

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: IZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P6G
History
Create componentNov 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify internal typeJul 7, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / 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)C(c1ccc(cc1)CC(C)C)C
CACTVS 3.370CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)Cc1ccc(cc1)C(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
OpenEye OEToolkits 1.7.2C[C@H](c1ccc(cc1)CC(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

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InChIKey

InChI 1.03HEFNNWSXXWATRW-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
OpenEye OEToolkits 1.7.2(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid

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PDB entries

Showing all 6 items

PDB-3p6g:
Human adipocyte lipid-binding protein FABP4 in complex with (R)-ibuprofen

PDB-3r8g:
AKR1C3 complex with ibuprofen

PDB-3vm4:
Cytochrome P450SP alpha (CYP152B1) in complex with (R)-ibuprophen

PDB-4jtr:
AKR1C2 complex with ibuprofen

PDB-8dj9:
Carbonic Anhydrase II in complex with Ibuprofen

PDB-8zci:
X-ray structure of the human heart fatty acid-binding protein complexed with R-Ibuprofen

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