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

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Basic information

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

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Chemical information

Composition
Formula: C18H21N5O2S2 / Number of atoms: 48 / Formula weight: 403.522 / Formal charge: 0
Others

4q19

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q19
History
Create componentApr 8, 2014
Modify nameApr 10, 2014
Modify synonymsApr 10, 2014
Initial releaseNov 5, 2014
Other modificationMay 30, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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(O)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2ccc(c(c2)O)OC)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)

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InChIKey

InChI 1.03UFTDEMPMKXDHOK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenol
OpenEye OEToolkits 1.7.65-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxy-phenol

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PDB entries

Showing all 1 items

PDB-4q19:
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL}

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