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- ChemComp-EPV: 1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: EPV
NameName: 1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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Chemical information

Composition
Formula: C25H28ClN5O2 / Number of atoms: 61 / Formula weight: 465.975 / Formal charge: 0
Others

6c7j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EPV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C7J
History
Create componentJan 24, 2018
Initial releaseAug 15, 2018
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(C)(C)C)C(NCC(C)C)=O
CACTVS 3.385CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
OpenEye OEToolkits 2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C25H28ClN5O2/c1-14(2)13-27-24(32)16-7-10-20-21(11-16)31-22(15(3)28-20)29-30-23(31)18-12-17(8-9-19(18)26)33-25(4,5)6/h7-12,14H,13H2,1-6H3,(H,27,32)

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InChIKey

InChI 1.03NVNCEIGVCOOARY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 2.0.61-[2-chloranyl-5-[(2-methylpropan-2-yl)oxy]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-6c7j:
Crystal structure of human phosphodiesterase 2A with 1-(5-tert-butoxy-2-chloro-phenyl)-N-isobutyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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