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- ChemComp-1NN: 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NN
NameName: 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)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

4jlm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JLM
History
Create componentApr 5, 2013
Initial releaseJan 22, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)cc(n3)N
CACTVS 3.370CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

CACTVS 3.370CCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3
OpenEye OEToolkits 1.7.6CCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

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InChI

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

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InChIKey

InChI 1.03BLYJASYJWHXVPZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4jlm:
Human dCK C4S-S74E mutant in complex with UDP and the F2.3.1 inhibitor (2-[({5-ETHYL-2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE)

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