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- ChemComp-IMB: [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: IMB
NameName: [(isoquinolin-1-ylamino)-phosphono-methyl]-phosphonic acid
Synonyms: (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE

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Chemical information

Composition
Formula: C10H12N2O6P2 / Number of atoms: 32 / Formula weight: 318.16 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IMB
History
Create componentApr 20, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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=P(O)(O)C(Nc2nccc1ccccc12)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)C(Nc1nccc2ccccc12)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccnc2NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H12N2O6P2/c13-19(14,15)10(20(16,17)18)12-9-8-4-2-1-3-7(8)5-6-11-9/h1-6,10H,(H,11,12)(H2,13,14,15)(H2,16,17,18)

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InChIKey

InChI 1.03JPVMIOWESIQIGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(isoquinolin-1-ylamino)methanediyl]bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[(isoquinolin-1-ylamino)-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-1t1r:
Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate

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