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- ChemComp-4BQ: (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BQ
NameName: (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid
Synonyms: N-[4-(phenylmethoxy)phenyl]-L-glutamine

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Chemical information

Composition
Formula: C18H20N2O4 / Number of atoms: 44 / Formula weight: 328.362 / Formal charge: 0
Others

3chq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CHQ
History
Create componentMar 14, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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(OCc1ccccc1)cc2
CACTVS 3.341N[CH](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1

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InChIKey

InChI 1.03BYSBXIPCDJNEBG-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[4-(benzyloxy)phenyl]-L-glutamine
OpenEye OEToolkits 1.5.0(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3chq:
Crystal structure of leukotriene a4 hydrolase in complex with N5-[4-(phenylmethoxy)phenyl]-L-glutamine

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