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- ChemComp-FBZ: (3S)-3-phenylbutanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: FBZ
NameName: (3S)-3-phenylbutanoic acid

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Chemical information

Composition
Formula: C10H12O2 / Number of atoms: 24 / Formula weight: 164.201 / Formal charge: 0
Others

3p6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FBZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P6F
History
Create componentNov 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChemicalBook / CompTox / 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)CC(c1ccccc1)C
CACTVS 3.370C[CH](CC(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.0CC(CC(=O)O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.370C[C@@H](CC(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.0C[C@@H](CC(=O)O)c1ccccc1

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InChI

InChI 1.03InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

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InChIKey

InChI 1.03ZZEWMYILWXCRHZ-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-phenylbutanoic acid
OpenEye OEToolkits 1.7.0(3S)-3-phenylbutanoic acid

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PDB entries

Showing all 1 items

PDB-3p6f:
Human adipocyte lipid-binding protein FABP4 in complex with (S)-3-phenyl butyric acid

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