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- ChemComp-PA9: N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine -

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Basic information

EntryDatabase: PDB chemical components / ID: PA9
NameName: N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine

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Chemical information

Composition
Formula: C9H17N2O7P / Number of atoms: 36 / Formula weight: 296.214 / Formal charge: 0
Others

3d8i
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D8I
History
Create componentJun 3, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(NCCCC(C(=O)O)NC(=O)C)CP(=O)(O)O
CACTVS 3.341CC(=O)N[CH](CCCNC(=O)C[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(CCCNC(=O)CP(=O)(O)O)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/t7-/m0/s1

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InChIKey

InChI 1.03KUGZSRGMHASJIM-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine
OpenEye OEToolkits 1.5.0(2S)-2-acetamido-5-(2-phosphonoethanoylamino)pentanoic acid

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PDB entries

Showing all 4 items

PDB-3m4j:
Crystal structure of N-acetyl-L-ornithine transcarbamylase complexed with PALAO

PDB-3m4n:
Crystal structure of N-acetyl-L-ornithine transcarbamylase K302A mutant complexed with PALAO

PDB-3m5c:
Crystal structure of N-acetyl-L-ornithine transcarbamylase K302E mutant complexed with PALAO

PDB-3m5d:
Crystal structure of N-acetyl-L-ornithine transcarbamylase K302R mutant complexed with PALAO

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