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- ChemComp-RCS: triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfon... -

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Basic information

EntryDatabase: PDB chemical components / ID: RCS
NameName: triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)

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Chemical information

Composition
Formula: C16H13N2O6ReS / Number of atoms: 39 / Formula weight: 547.556 / Formal charge: 0
Others

3rj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RJ7 / Ambiguous flag: Yes
History
Create componentApr 26, 2011
Modify formulaMay 5, 2011
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 3.370N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]|4|5|6(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|C(=C2|4)C|5=C3|6)cc1
OpenEye OEToolkits 1.7.2c1cc(ccc1CNC(=O)C23[CH]4=[CH]5[Re]426([CH]5=[CH]63)(C#O)(C#O)C#O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]|4|5|6(|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|C(=C2|4)C|5=C3|6)cc1
OpenEye OEToolkits 1.7.2c1cc(ccc1CNC(=O)C23[CH]4=[CH]5[Re]426([CH]5=[CH]63)(C#O)(C#O)C#O)S(=O)(=O)N

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InChI

InChI 1.02InChI=1S/C13H13N2O3S.3CO.Re/c14-19(17,18)12-7-5-10(6-8-12)9-15-13(16)11-3-1-2-4-11;3*1-2;/h1-8H,9H2,(H,15,16)(H2,14,17,18);;;;

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InChIKey

InChI 1.02RMIPOUPNRFHFRY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3rj7:
Human carbonic anhydrase II complexed with its inhibitor rhenium(I)triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide

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