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- ChemComp-4BU: (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BU
NameName: (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

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Chemical information

Composition
Formula: C19H22N2O5 / Number of atoms: 48 / Formula weight: 358.388 / Formal charge: 0
Others

3chs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CHS
History
Create componentMar 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2
CACTVS 3.341N[CH](CCC(=O)Nc1ccc(OC[CH](O)c2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1

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InChIKey

InChI 1.03HHPPMARBWOSMFL-DLBZAZTESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl}-L-glutamine
OpenEye OEToolkits 1.5.0(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3chs:
Crystal structure of leukotriene A4 hydrolase in complex with (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

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