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- ChemComp-8GY: 2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8GY
NameName: 2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one

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Chemical information

Composition
Formula: C21H23N5O3 / Number of atoms: 52 / Formula weight: 393.439 / Formal charge: 0
Others

5uox

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8GY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UOX
History
Create componentFeb 5, 2017
Initial releaseJun 7, 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 12.01c1(OC(C)C)ccc4c(c1)C(N(c3cccc(c2n(cnn2)C(CO)C)n3)C4)=O
CACTVS 3.385CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[CH](C)CO
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc2c(c1)C(=O)N(C2)c3cccc(n3)c4nncn4C(C)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[C@H](C)CO
OpenEye OEToolkits 2.0.6C[C@H](CO)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC(C)C

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InChI

InChI 1.03InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1

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InChIKey

InChI 1.03ATENFOTVOKHAOY-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 2.0.62-[6-[4-[(2~{R})-1-oxidanylpropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]-6-propan-2-yloxy-3~{H}-isoindol-1-one

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PDB entries

Showing all 1 items

PDB-5uox:
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure

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