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- ChemComp-HPH: (2S)-2-amino-3-phenylpropane-1,1-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: HPH
NameName: (2S)-2-amino-3-phenylpropane-1,1-diol / Synonyms: (2S)-2-amino-3-phenylpropane-1,1-diol

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Chemical information

Composition
Formula: C9H13NO2 / Number of atoms: 25 / Formula weight: 167.205 / Formal charge: 0
Others

1odx

PHE

TPH

Type: peptide-like / PDB classification: HETAIN / One letter code: F / Three letter code: HPH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ODX / Parent comp.: PHE / Replaces: TPH
History
Other modificationJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify backboneNov 3, 2023
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 12.01OC(O)C(N)Cc1ccccc1
CACTVS 3.370N[CH](Cc1ccccc1)C(O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1

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InChIKey

InChI 1.03IFTWVTAUEXLCHB-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-3-phenylpropane-1,1-diol
OpenEye OEToolkits 1.7.0(2S)-2-azanyl-3-phenyl-propane-1,1-diol

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PDB entries

Showing all 2 items

PDB-2fgu:
X-ray crystal structure of HIV-1 Protease T80S variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.

PDB-2fgv:
X-ray crystal structure of HIV-1 Protease T80N variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.

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