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- ChemComp-RHY: 1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: RHY
NameName: 1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one

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Chemical information

Composition
Formula: C12H15N3O2 / Number of atoms: 32 / Formula weight: 233.266 / Formal charge: 0
Others

5qxr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RHY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QXR
History
Create componentFeb 12, 2020
Initial releaseApr 8, 2020
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 12.01C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4
CACTVS 3.385CC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6CC(=O)N1CC2CC3c4c([nH]cn4)CC2(C1)O3

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6CC(=O)N1C[C@@H]2C[C@H]3c4c([nH]cn4)C[C@]2(C1)O3

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InChI

InChI 1.03InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1

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InChIKey

InChI 1.03FORSPVAMISDLIE-PTOFAABTSA-N

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PDB entries

Showing all 1 items

PDB-5qxr:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF849

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