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- ChemComp-RJG: (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanop... -

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Basic information

EntryDatabase: PDB chemical components / ID: RJG
NameName: (3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one

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Chemical information

Composition
Formula: C16H18N2O / Number of atoms: 37 / Formula weight: 254.327 / Formal charge: 0
Others

5qxv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RJG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QXV
History
Create componentFeb 12, 2020
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / 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 12.01N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O
CACTVS 3.385O=C1C[CH]2[CH]3C[CH]4CNC[C]14[N]3Cc5ccccc25
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN3C4C2CC(=O)C35CNCC5C4

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SMILES CANONICAL

CACTVS 3.385O=C1C[C@H]2[C@H]3C[C@@H]4CNC[C@@]14[N@]3Cc5ccccc25
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C[N@]3[C@H]4[C@@H]2CC(=O)[C@@]35CNC[C@H]5C4

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InChI

InChI 1.03InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1

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InChIKey

InChI 1.03JTERCRHEKKZOFH-MEWXFMAXSA-N

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PDB entries

Showing all 1 items

PDB-5qxv:
PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC631

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