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- ChemComp-1NO: 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NO
NameName: 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C18H20FN5O2S2 / Number of atoms: 48 / Formula weight: 421.512 / Formal charge: 0
Others

4jlk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JLK
History
Create componentApr 5, 2013
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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)C)CSc3nc(N)cc(n3)N
CACTVS 3.370COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1OCCF)c2sc(C)c(CSc3nc(N)cc(N)n3)n2
OpenEye OEToolkits 1.7.6Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)CSc3nc(cc(n3)N)N

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InChI

InChI 1.03InChI=1S/C18H20FN5O2S2/c1-10-12(9-27-18-23-15(20)8-16(21)24-18)22-17(28-10)11-3-4-13(25-2)14(7-11)26-6-5-19/h3-4,7-8H,5-6,9H2,1-2H3,(H4,20,21,23,24)

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InChIKey

InChI 1.03KKVXVGPJAGIJNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4jlk:
Human dCK C4S-S74E mutant in complex with UDP and the F2.2.1 inhibitoR (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-METHYL-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE)

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