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- ChemComp-E8D: 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteri... -

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Basic information

EntryDatabase: PDB chemical components / ID: E8D
NameName: 2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one

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Chemical information

Composition
Formula: C18H13F2N5O2 / Number of atoms: 40 / Formula weight: 369.325 / Formal charge: 0
Others

6btw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E8D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BTW
History
Create componentDec 13, 2017
Initial releaseDec 20, 2017
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 12.01c23cnc(Nc1cc(c(c(c1)F)O)F)nc2N(CC(N3)=O)c4ccccc4
CACTVS 3.385Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)F)O)F

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SMILES CANONICAL

CACTVS 3.385Oc1c(F)cc(Nc2ncc3NC(=O)CN(c4ccccc4)c3n2)cc1F
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CC(=O)Nc3c2nc(nc3)Nc4cc(c(c(c4)F)O)F

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InChI

InChI 1.03InChI=1S/C18H13F2N5O2/c19-12-6-10(7-13(20)16(12)27)22-18-21-8-14-17(24-18)25(9-15(26)23-14)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,23,26)(H,21,22,24)

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InChIKey

InChI 1.03LGIWSHCSALMSPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-phenyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.62-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-phenyl-5,7-dihydropteridin-6-one

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PDB entries

Showing all 1 items

PDB-6btw:
Crystal Structure of the Human vaccinia-related kinase bound to a phenyl-pteridinone inhibitor

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