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- ChemComp-EOS: 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: EOS
NameName: 1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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Chemical information

Composition
Formula: C22H22ClN5O2 / Number of atoms: 52 / Formula weight: 423.895 / Formal charge: 0
Others

6c7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EOS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C7F
History
Create componentJan 24, 2018
Initial releaseAug 15, 2018
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC)=O
CACTVS 3.385CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C

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InChI

InChI 1.03InChI=1S/C22H22ClN5O2/c1-12(2)11-30-15-6-7-17(23)16(10-15)21-27-26-20-13(3)25-18-8-5-14(22(29)24-4)9-19(18)28(20)21/h5-10,12H,11H2,1-4H3,(H,24,29)

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InChIKey

InChI 1.03NUXSVUZDEZKZLN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 2.0.61-[2-chloranyl-5-(2-methylpropoxy)phenyl]-~{N},4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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PDB entries

Showing all 1 items

PDB-6c7f:
Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-isobutoxy-phenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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