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- ChemComp-RWA: (5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: RWA
NameName: (5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

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Chemical information

Composition
Formula: C16H18N4O2 / Number of atoms: 40 / Formula weight: 298.34 / Formal charge: 0
Others

5r4r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RWA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R4R
History
Create componentFeb 27, 2020
Initial releaseJul 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 12.01n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
CACTVS 3.385C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
OpenEye OEToolkits 2.0.6CC1(C(=O)C(NC1=O)(C)Cc2cn(nn2)c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C(C)(C)C1=O
OpenEye OEToolkits 2.0.6C[C@]1(C(=O)C(C(=O)N1)(C)C)Cc2cn(nn2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1

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InChIKey

InChI 1.03ZHXFDNRJCWLCGX-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
OpenEye OEToolkits 2.0.6(5~{R})-3,3,5-trimethyl-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-5r4r:
PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with EN08775-42

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