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- ChemComp-AKI: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: AKI
NameName: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

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Chemical information

Composition
Formula: C33H27N5O2 / Number of atoms: 67 / Formula weight: 525.6 / Formal charge: 0
Others

3m11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AKI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3M11
History
Create componentMar 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6ccccc6
CACTVS 3.370O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6

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SMILES CANONICAL

CACTVS 3.370O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6

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InChI

InChI 1.03InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)

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InChIKey

InChI 1.03SPKHBKVYERIGTO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
OpenEye OEToolkits 1.7.01-[4-[2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl]phenyl]-3-phenyl-urea

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PDB entries

Showing all 1 items

PDB-3m11:
Crystal Structure of Aurora A Kinase complexed with inhibitor

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