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- ChemComp-ZYO: (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZYO
NameName: (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione

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Chemical information

Composition
Formula: C22H24ClFN6O5S / Number of atoms: 60 / Formula weight: 538.98 / Formal charge: 0
Others

3oyg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OYG
History
Create componentOct 4, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01O=S5(=O)N(C1=NN(C(=O)c3c1n2c(C(=O)N(CC)CC2C)c3O)Cc4ccc(F)c(Cl)c4)CCN5C
CACTVS 3.370CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O
OpenEye OEToolkits 1.7.0CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CCN(S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C

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SMILES CANONICAL

CACTVS 3.370CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=O
OpenEye OEToolkits 1.7.0CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3N4CC[N@](S4(=O)=O)C)Cc5ccc(c(c5)Cl)F)C

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InChI

InChI 1.03InChI=1S/C22H24ClFN6O5S/c1-4-27-10-12(2)30-17-16(19(31)18(30)22(27)33)21(32)28(11-13-5-6-15(24)14(23)9-13)25-20(17)29-8-7-26(3)36(29,34)35/h5-6,9,12,31H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

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InChIKey

InChI 1.03DXTGTNDZQFNYNI-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione

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PDB entries

Showing all 1 items

PDB-3oyg:
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI Compound1 (CompoundG)

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