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- ChemComp-5W3: ~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5W3
NameName: ~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy
Synonyms: MI364

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Chemical information

Composition
Formula: C20H25ClN6O5S / Number of atoms: 58 / Formula weight: 496.968 / Formal charge: 0
Others

5fbv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5W3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FBV
History
Create componentDec 14, 2015
Initial releaseDec 28, 2016
Modify synonymsJun 5, 2020
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

CACTVS 3.385COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
OpenEye OEToolkits 2.0.4Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NCCO)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
OpenEye OEToolkits 2.0.4Cc1c(n2c(n1)c(cc(n2)Cl)NCCNC(=O)C)c3ccc(c(c3)S(=O)(=O)NCCO)OC

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InChI

InChI 1.03InChI=1S/C20H25ClN6O5S/c1-12-19(14-4-5-16(32-3)17(10-14)33(30,31)24-8-9-28)27-20(25-12)15(11-18(21)26-27)23-7-6-22-13(2)29/h4-5,10-11,23-24,28H,6-9H2,1-3H3,(H,22,29)

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InChIKey

InChI 1.03MSAKNAXUJISZBR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5fbv:
PI4KB in complex with Rab11 and the MI364 Inhibitor

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