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- ChemComp-JD1: [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: JD1
NameName: [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)

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Chemical information

Composition
Formula: C15H20N2O7P2 / Number of atoms: 46 / Formula weight: 402.276 / Formal charge: 0
Others

4pvy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PVY
History
Create componentMar 31, 2014
Initial releaseApr 15, 2015
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

ACDLabs 12.01O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P(=O)(O)O
CACTVS 3.385CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)

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InChIKey

InChI 1.03AEYMCQCOKHXTEC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6[phosphono-[[5-(4-propan-2-yloxyphenyl)pyridin-3-yl]amino]methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4pvy:
Crystal structure of human FPPS in complex with [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)

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