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- ChemComp-6PR: (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 6PR
NameName: (S)-4-amino-4-oxo-3-(2-phosphonoacetamido)butanoic acid
Synonyms: (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE

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Chemical information

Composition
Formula: C6H11N2O7P / Number of atoms: 27 / Formula weight: 254.135 / Formal charge: 0
Others

2h3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6PR / Model coordinates PDB-ID: 2H3E
History
Create componentMay 26, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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=C(NC(C(=O)N)CC(=O)O)CP(=O)(O)O
CACTVS 3.341NC(=O)[CH](CC(O)=O)NC(=O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C6H11N2O7P/c7-6(12)3(1-5(10)11)8-4(9)2-16(13,14)15/h3H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1

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InChIKey

InChI 1.03HCFYWDYKLQITSR-VKHMYHEASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-(phosphonoacetyl)-L-alpha-asparagine
OpenEye OEToolkits 1.5.0(3S)-4-amino-4-oxo-3-(2-phosphonoethanoylamino)butanoic acid

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PDB entries

Showing all 1 items

PDB-2h3e:
Structure of wild-type E. coli Aspartate Transcarbamoylase in the presence of N-phosphonacetyl-L-isoasparagine at 2.3A resolution

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