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- ChemComp-TDJ: [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDJ
NameName: [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium

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Chemical information

Composition
Formula: C22H13N2O6RuS / Number of atoms: 45 / Formula weight: 534.483 / Formal charge: 0
Others

6vnu

Type: non-polymer / PDB classification: HETAIN / Three letter code: TDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VNU
History
Create componentMar 19, 2020
Modify coordinatesMar 25, 2020
Initial releaseApr 1, 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 12.01C/%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)N=C(C\%12=C)C(=O)O
CACTVS 3.385OC(=O)[CH](NC(=O)CCC(=O)C1([Ru])CCCC1)[CH]2SCC(=C)C(=N2)C(O)=O.C3CCCC3
OpenEye OEToolkits 2.0.7C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](NC(=O)CCC(=O)C1([Ru])CCCC1)[C@H]2SCC(=C)C(=N2)C(O)=O.C3CCCC3
OpenEye OEToolkits 2.0.7C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12

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InChI

InChI 1.03InChI=1S/C17H17N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,14-15H,1,6-8H2,(H,18,21)(H,22,23)(H,24,25);1-5H;/t14-,15+;;/m0../s1

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InChIKey

InChI 1.03NNOXJZPSFXUGDA-FZMMWMHASA-N

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PDB entries

Showing all 1 items

PDB-6vnu:
X-ray Crystal Structure of Ruthenocenyl-7-Aminocephalosporanic Acid Covalent Acyl-Enzyme Complex with CTX-M-14 E166A Beta-Lactamase

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