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- ChemComp-DPU: MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINONONANIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: DPU
NameName: mixed carbamic phosphoric acid anhydride of 7,8-diaminononanic acid

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Chemical information

Composition
Formula: C10H21N2O7P / Number of atoms: 41 / Formula weight: 312.257 / Formal charge: 0
Others

1dak

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DPU / Model coordinates PDB-ID: 1DAK
History
Create componentMar 28, 2001
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=C(OP(=O)(O)O)NC(CCCCCC(=O)O)C(N)C
CACTVS 3.341C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C(CCCCCC(=O)O)NC(=O)OP(=O)(O)O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1

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InChIKey

InChI 1.03UJJZZEABROBUCE-JGVFFNPUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid
OpenEye OEToolkits 1.5.0(7R,8S)-8-amino-7-(phosphonooxycarbonylamino)nonanoic acid

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PDB entries

Showing all 1 items

PDB-1dak:
DETHIOBIOTIN SYNTHETASE FROM ESCHERICHIA COLI, COMPLEX REACTION INTERMEDIATE ADP AND MIXED ANHYDRIDE

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