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- ChemComp-U8G: (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dim... -

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Basic information

EntryDatabase: PDB chemical components / ID: U8G
NameName: (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium

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Chemical information

Composition
Formula: C14H23N3O4Rh / Number of atoms: 45 / Formula weight: 400.256 / Formal charge: 0
Others

6wrm

Type: non-polymer / PDB classification: HETAIN / Three letter code: U8G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WRM
History
Create componentMay 4, 2020
Other modificationMay 4, 2020
Initial releaseDec 16, 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 12.01c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
CACTVS 3.385COC(=O)C(Cc1c[n](C)c([Rh])n1C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(CC1=C[N](=C(N1C)[Rh])C)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C(Cc1c[n](C)c([Rh])n1C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(CC1=C[N](=C(N1C)[Rh])C)C(=O)OC

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InChI

InChI 1.03InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5;/h8,11H,7H2,1-6H3,(H,15,19);

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InChIKey

InChI 1.03UQXOBHGZUZGMJH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium
OpenEye OEToolkits 2.0.7[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanylidene-propyl]-1,3-dimethyl-imidazol-2-yl]rhodium

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PDB entries

Showing all 1 items

PDB-6wrm:
The interaction of chlorido(1,5-cyclooctadiene)([4-(2-((tert-butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)-1,3-dimethyl-1H-imidazol-3-ide])rhodium(I) with HEWL after 1 month

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