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- ChemComp-5W8: ~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5W8
NameName: ~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

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Chemical information

Composition
Formula: C22H29ClN6O5S / Number of atoms: 64 / Formula weight: 525.021 / Formal charge: 0
Others

5fbw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5W8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FBW
History
Create componentDec 15, 2015
Initial releaseDec 28, 2016
External linksUniChem / ChemSpider / 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 3.385CC[CH](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
OpenEye OEToolkits 2.0.4CCC(CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)N[S](=O)(=O)c1cc(ccc1OC)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
OpenEye OEToolkits 2.0.4CC[C@H](CO)NS(=O)(=O)c1cc(ccc1OC)c2c(nc3n2nc(cc3NCCNC(=O)C)Cl)C

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InChI

InChI 1.03InChI=1S/C22H29ClN6O5S/c1-5-16(12-30)28-35(32,33)19-10-15(6-7-18(19)34-4)21-13(2)26-22-17(11-20(23)27-29(21)22)25-9-8-24-14(3)31/h6-7,10-11,16,25,28,30H,5,8-9,12H2,1-4H3,(H,24,31)/t16-/m1/s1

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InChIKey

InChI 1.03FWLVCDHZPISLAA-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[2-[[6-chloranyl-3-[4-methoxy-3-[[(2~{R})-1-oxidanylbutan-2-yl]sulfamoyl]phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5fbw:
PI4KB in complex with Rab11 and the MI369 Inhibitor

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