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- ChemComp-YPH: 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: YPH
NameName: 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

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Chemical information

Composition
Formula: C34H36N6O4 / Number of atoms: 80 / Formula weight: 592.687 / Formal charge: 0
Others

4jbp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YPH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JBP
History
Create componentFeb 26, 2013
Initial releaseJun 5, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6
CACTVS 3.370OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O

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SMILES CANONICAL

CACTVS 3.370OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O

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InChI

InChI 1.03InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)

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InChIKey

InChI 1.03WEVRAOPLGYJTLY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
OpenEye OEToolkits 1.7.61-[4-[2-[[6-[4-[2-(4-oxidanylpiperidin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenyl-urea

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PDB entries

Showing all 1 items

PDB-4jbp:
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules

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