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- ChemComp-Q3B: 1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q3B
NameName: 1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

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Chemical information

Composition
Formula: C27H26N8O3S / Number of atoms: 65 / Formula weight: 542.612 / Formal charge: 0
Others

5ali

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q3B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ALI
History
Create componentMar 8, 2015
Initial releaseMay 13, 2015
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

CACTVS 3.385COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[CH]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)CC4CCCO4)c5nc6c(ncnc6s5)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6ncnc(N)c6n5)cc1
OpenEye OEToolkits 1.7.6COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N

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InChI

InChI 1.03InChI=1S/C27H26N8O3S/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)/t20-/m0/s1

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InChIKey

InChI 1.03ABVBWRLOEHXZBY-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-[3-[5-(7-azanyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

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PDB entries

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PDB-5ali:
ligand complex structure of soluble epoxide hydrolase

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