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- ChemComp-18V: 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18V
NameName: 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C20H24FN5O2S2 / Number of atoms: 54 / Formula weight: 449.565 / Formal charge: 0
Others

4jln

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JLN
History
Create componentApr 5, 2013
Initial releaseJan 22, 2014
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)CCC)CSc3nc(N)cc(n3)N
CACTVS 3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

CACTVS 3.370CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

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InChI

InChI 1.03InChI=1S/C20H24FN5O2S2/c1-3-4-16-13(11-29-20-25-17(22)10-18(23)26-20)24-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-21/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H4,22,23,25,26)

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InChIKey

InChI 1.03FZFMUZLLFBZGTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4jln:
Human dCK C4S-S74E mutant in complex with UDP and the F2.4.1 inhibitor (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-PROPYL-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE)

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