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- ChemComp-2Y8: (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Y8
NameName: (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
Synonyms: 2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C19H22FN5O2S2 / Number of atoms: 51 / Formula weight: 435.539 / Formal charge: 0
Others

4q1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2Y8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q1E
History
Create componentApr 10, 2014
Modify nameApr 11, 2014
Modify synonymsApr 11, 2014
Initial releaseNov 5, 2014
Other modificationMay 27, 2020
Modify synonymsJun 5, 2020
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 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C
CACTVS 3.385COc1ccc(cc1OCCF)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N

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InChI

InChI 1.03InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1

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InChIKey

InChI 1.03PLRSHXVGFPURIR-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
OpenEye OEToolkits 1.7.62-[(1R)-1-[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine

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PDB entries

Showing all 1 items

PDB-4q1e:
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 10 {2-{[(1R/S)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol 4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine}

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