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- ChemComp-EP7: 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: EP7
NameName: 1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[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

6c7i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EP7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C7I
History
Create componentJan 24, 2018
Initial releaseAug 15, 2018
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 12.01c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O
CACTVS 3.385COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC

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InChI

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

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InChIKey

InChI 1.03FAIPSSKYXVXTPM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6c7i:
Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-methoxy-phenyl)-N-isobutyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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