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- ChemComp-CBQ: [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CBQ
NameName: [(5-chloro-pyridin-2-ylamino)-phosphono-methyl]-phosphonic acid
Synonyms: [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE

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Chemical information

Composition
Formula: C6H9ClN2O6P2 / Number of atoms: 26 / Formula weight: 302.546 / Formal charge: 0
Others

1t1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CBQ / Model coordinates PDB-ID: 1T1S
History
Create componentApr 20, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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(Nc1ncc(Cl)cc1)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)

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InChIKey

InChI 1.03BNMYZGAZFGNKTH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[(5-chloropyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[[(5-chloropyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-1t1s:
Crystal Structure of the Reductoisomerase Complexed with a Bisphosphonate

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