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- ChemComp-2Y0: N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthia... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2Y0
NameName: N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide
Synonyms: N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide

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Chemical information

Composition
Formula: C20H26N6O3S3 / Number of atoms: 58 / Formula weight: 494.654 / Formal charge: 0
Others

4q1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2Y0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q1B
History
Create componentApr 9, 2014
Modify nameApr 11, 2014
Modify synonymsApr 11, 2014
Initial releaseFeb 18, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / Nikkaji / 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 12.01O=S(=O)(NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C
CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N

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SMILES CANONICAL

CACTVS 3.385CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3
OpenEye OEToolkits 1.7.6CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N

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InChI

InChI 1.03InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26)

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InChIKey

InChI 1.03ULNBDBXWVRBZMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide
OpenEye OEToolkits 1.7.6N-[2-[3-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]phenoxy]ethyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4q1b:
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 7 {N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide}

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