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- ChemComp-AS9: N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: AS9
NameName: N-[hydroxy(methyl)phosphoryl]-L-aspartic acid
Synonyms: N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID

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Chemical information

Composition
Formula: C5H10NO6P / Number of atoms: 23 / Formula weight: 211.11 / Formal charge: 0
OthersType: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: X / Three letter code: AS9 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 8, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NP(=O)(O)C)CC(=O)O
CACTVS 3.341C[P](O)(=O)N[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CP(=O)(NC(CC(=O)O)C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C5H10NO6P/c1-13(11,12)6-3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,6,11,12)/t3-/m0/s1

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InChIKey

InChI 1.03GKKRPYJQMIDFSC-VKHMYHEASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(R)-hydroxy(methyl)phosphoryl]-L-aspartic acid
OpenEye OEToolkits 1.5.0(2S)-2-[(hydroxy-methyl-phosphoryl)amino]butanedioic acid

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PDB entries

Showing all 5 items

PDB-2o4h:
Human brain aspartoacylase complex with intermediate analog (N-phosphonomethyl-L-aspartate)

PDB-4mri:
Human brain aspartoacylase mutant F295S complex with intermediate analog (N-phosphonomethyl-L-aspartate)

PDB-4mxu:
Human brain aspartoacylase mutant K213E complex with intermediate analog (N-phosphonomethyl-L-aspartate)

PDB-4nfr:
Human brain aspartoacylase mutant E285A complex with intermediate analog (N-phosphonomethyl-L-aspartate)

PDB-4tnu:
Human brain aspartoacylase mutant Y231C complex with intermediate analog (N-phosphonomethyl-L-aspartate)

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