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- ChemComp-F8Y: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: F8Y
NameName: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

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Chemical information

Composition
Formula: C18H17F2N5O2 / Number of atoms: 44 / Formula weight: 373.357 / Formal charge: 0
Others

6cqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F8Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CQH
History
Create componentMar 16, 2018
Initial releaseMar 28, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F
CACTVS 3.385CCN1[CH](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 2.0.6CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1C)CC#C

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SMILES CANONICAL

CACTVS 3.385CCN1[C@H](C)C(=O)N(CC#C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 2.0.6CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)[C@H]1C)CC#C

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InChI

InChI 1.03InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1

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InChIKey

InChI 1.03ZPVLKVQCFYVQDJ-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-ethyl-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one

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PDB entries

Showing all 1 items

PDB-6cqh:
Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor

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