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- ChemComp-2XM: 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2XM
NameName: 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)
Synonyms: 2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol

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Chemical information

Composition
Formula: C21H27N5O4S2 / Number of atoms: 59 / Formula weight: 477.6 / Formal charge: 0
Others

4q1c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q1C
History
Create componentApr 8, 2014
Modify nameApr 21, 2014
Modify synonymsApr 21, 2014
Initial releaseNov 5, 2014
Other modificationMay 30, 2020
Modify synonymsJun 5, 2020
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 12.01OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)

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InChIKey

InChI 1.03SVAHOUYXRPNIPY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol
OpenEye OEToolkits 1.7.62-[4-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-(2-hydroxyethyloxy)phenoxy]ethanol

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PDB entries

Showing all 1 items

PDB-4q1c:
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol}

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