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- ChemComp-EOB: {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOSPHONIC ACID) -

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Basic information

EntryDatabase: PDB chemical components / ID: EOB
NameName: {1,3-phenylenebis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
Synonyms: 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DIYL)DIPHOSPHONIC ACID

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Chemical information

Composition
Formula: C10H14N2O8P2 / Number of atoms: 36 / Formula weight: 352.174 / Formal charge: 0
Others

2fzg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EOB / Model coordinates PDB-ID: 2FZG
History
Create componentFeb 17, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Nikkaji / 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(Nc1cccc(c1)NC(=O)CP(=O)(O)O)CP(=O)(O)O
CACTVS 3.341O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O)=O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)CC(=O)Nc1cccc(NC(=O)C[P](O)(O)=O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H14N2O8P2/c13-9(5-21(15,16)17)11-7-2-1-3-8(4-7)12-10(14)6-22(18,19)20/h1-4H,5-6H2,(H,11,13)(H,12,14)(H2,15,16,17)(H2,18,19,20)

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InChIKey

InChI 1.03BHGKTXYPXMTFLT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[2-oxo-2-[[3-(2-phosphonoethanoylamino)phenyl]amino]ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-2fzg:
The Structure of Wild-Type E. Coli Aspartate Transcarbamoylase in Complex with Novel T State Inhibitors at 2.25 Resolution

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