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- ChemComp-R00: N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine -

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Basic information

EntryDatabase: PDB chemical components / ID: R00
NameName: N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine

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Chemical information

Composition
Formula: C19H24N2O3 / Number of atoms: 48 / Formula weight: 328.405 / Formal charge: 0
Others

1iiq

Type: peptide-like / PDB classification: HETAIN / Three letter code: R00 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1IIQ / Model coordinates details: not provided
History
Create componentNov 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)CN[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(CNC(Cc2ccccc2)C(=O)O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H]([C@H](CN[C@@H](Cc2ccccc2)C(=O)O)O)N

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InChI

InChI 1.03InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18-/m0/s1

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InChIKey

InChI 1.03CZBXMSVQJQIYRS-BZSNNMDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
OpenEye OEToolkits 1.7.0(2S)-2-[[(2S,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]amino]-3-phenyl-propanoic acid

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