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- ChemComp-YS1: [({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: YS1
NameName: [({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)

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Chemical information

Composition
Formula: C15H18N2O7P2 / Number of atoms: 44 / Formula weight: 400.26 / Formal charge: 0
Others

4pvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YS1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PVX
History
Create componentMar 31, 2014
Initial releaseApr 15, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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)c3ccc(OC2CC2)cc3)P(=O)(O)O
CACTVS 3.385O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3

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InChI

InChI 1.03InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-14-9-11(7-8-16-14)10-1-3-12(4-2-10)24-13-5-6-13/h1-4,7-9,13,15H,5-6H2,(H,16,17)(H2,18,19,20)(H2,21,22,23)

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InChIKey

InChI 1.03MYPRZOLXSMRMEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4pvx:
Crystal structure of human FPPS in complex with [({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)

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