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- ChemComp-ITO: [6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ITO
NameName: [6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid

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Chemical information

Composition
Formula: C8H6Cl2N2O6P2 / Number of atoms: 26 / Formula weight: 358.997 / Formal charge: 0
Others

7zbv

Type: non-polymer / PDB classification: HETAIN / Three letter code: ITO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZBV
History
Create componentApr 12, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 9, 2022
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

CACTVS 3.385O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.06InChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)

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InChIKey

InChI 1.06BHYCREODMJPRFJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zbv:
Crystal structure of the peptidase domain of collagenase G from Clostridium histolyticum in complex with a diphosphonate-based inhibitor

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