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- ChemComp-2XZ: 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2XZ
NameName: 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol
Synonyms: 2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol

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Chemical information

Composition
Formula: C20H25N5O3S2 / Number of atoms: 55 / Formula weight: 447.574 / Formal charge: 0
Others

4q1a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q1A
History
Create componentApr 9, 2014
Modify nameApr 10, 2014
Modify synonymsApr 10, 2014
Initial releaseFeb 18, 2015
Modify synonymsMar 13, 2021
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 12.01n1c(c(sc1c2cc(OCCO)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCO)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OC)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(OCCO)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OC)CSc3nc(cc(n3)N)N

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InChI

InChI 1.03InChI=1S/C20H25N5O3S2/c1-3-4-16-13(11-29-20-24-17(21)10-18(22)25-20)23-19(30-16)12-5-6-14(27-2)15(9-12)28-8-7-26/h5-6,9-10,26H,3-4,7-8,11H2,1-2H3,(H4,21,22,24,25)

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InChIKey

InChI 1.03IFMIBDOPTYIDDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol
OpenEye OEToolkits 1.7.62-[5-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenoxy]ethanol

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PDB entries

Showing all 1 items

PDB-4q1a:
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 6 {2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethanol}

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