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- ChemComp-A8H: (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: A8H
NameName: (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione

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Chemical information

Composition
Formula: C14H15NO2 / Number of atoms: 32 / Formula weight: 229.274 / Formal charge: 0
Others

5os4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OS4
History
Create componentAug 16, 2017
Initial releaseNov 1, 2017
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

CACTVS 3.385O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)/t10-,11-,12+/m0/s1

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InChIKey

InChI 1.03SHLALXCFPAKZHG-SDDRHHMPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione

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PDB entries

Showing all 1 items

PDB-5os4:
Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment

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