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- ChemComp-7Y1: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Y1
NameName: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine

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Chemical information

Composition
Formula: C20H22N6O / Number of atoms: 49 / Formula weight: 362.428 / Formal charge: 0
Others

5u7k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7Y1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U7K
History
Create componentDec 13, 2016
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / BindingDB / 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 12.01n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
CACTVS 3.385CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4
OpenEye OEToolkits 2.0.6CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)CC)C

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SMILES CANONICAL

CACTVS 3.385CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4
OpenEye OEToolkits 2.0.6CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)CC)C

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InChI

InChI 1.03InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3

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InChIKey

InChI 1.03YAJLDHWTJDUIRD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
OpenEye OEToolkits 2.0.63-[5-(4-ethylphenyl)-1-methyl-pyrazol-4-yl]-5-propoxy-[1,2,4]triazolo[4,3-a]pyrazine

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PDB entries

Showing all 1 items

PDB-5u7k:
PDE2 catalytic domain complexed with inhibitors

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