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- ChemComp-AEP: 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIO... -

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Basic information

EntryDatabase: PDB chemical components / ID: AEP
NameName: 3-[(1-amino-2-carboxy-ethyl)-hydroxy-phosphinoyl]-2-methyl-propionic acid

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Chemical information

Composition
Formula: C7H14NO6P / Number of atoms: 29 / Formula weight: 239.163 / Formal charge: 0
Others

1lfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AEP / Model coordinates PDB-ID: 1LFW
History
Create componentApr 23, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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=P(O)(CC(C(=O)O)C)C(N)CC(=O)O
CACTVS 3.341C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](C[P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C[P@](=O)([C@H](CC(=O)O)N)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1

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InChIKey

InChI 1.03NJOTXUMMTTYQMQ-RFZPGFLSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0(2S)-3-[[(1R)-1-amino-3-hydroxy-3-oxo-propyl]-hydroxy-phosphoryl]-2-methyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-1lfw:
Crystal structure of pepV

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