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- ChemComp-YS4: [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: YS4
NameName: [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-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

4dem

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DEM
History
Create componentJan 30, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=P(O)(O)C(Nc1nccc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O
CACTVS 3.370CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O

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InChI

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

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InChIKey

InChI 1.03DTXBFSJBRGLOHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-4dem:
Crystal structure of human FPPS in complex with YS_04_70

PDB-4h5c:
Crystal structure of human FPPS in ternary complex with YS0470 and inorganic phosphate

PDB-4h5d:
Crystal structure of human FPPS in ternary complex with YS0470 and inorganic pyrophosphate

PDB-4h5e:
Crystal structure of human FPPS in ternary complex with YS0470 and isopentenyl pyrophosphate

PDB-4lfv:
Crystal structure of human FPPS in complex with YS0470 and two molecules of inorganic phosphate

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