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- ChemComp-RJ4: (4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: RJ4
NameName: (4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde

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Chemical information

Composition
Formula: C11H13N3O2 / Number of atoms: 29 / Formula weight: 219.24 / Formal charge: 0
Others

5qxs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RJ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QXS
History
Create componentFeb 12, 2020
Other modificationMar 11, 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

CACTVS 3.385O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O

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SMILES CANONICAL

CACTVS 3.385O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O

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InChI

InChI 1.03InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1

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InChIKey

InChI 1.03XRNLVBAEYBLIIG-ZOFUNIGCSA-N

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PDB entries

Showing all 1 items

PDB-5qxs:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with DF852

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