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JM1 : Summary
Code
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JM1
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One-letter code
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X
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Molecule name
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FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX
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Systematic names
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Formula
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C23 H12 F N3 O3 Ru
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Formal charge
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1
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Molecular weight
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498.428 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc6cn%11[Ru]4132(C5C1C2C3C45)(C#[O+])n9c8c%11c(c6)c7c(C(NC7=O)=O)c8c%10c9cccc%10 |
SMILES
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CACTVS |
3.385 |
Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+] |
Canonical SMILES
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CACTVS |
3.385 |
Fc1cn2|[Ru]|3|4|5|6(|C7C|3C|4C|5C|67)(C#[O+])n8c9ccccc9c%10c8c2c(c1)c%11C(=O)NC(=O)c%10%11 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+] |
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IUPAC InChI | InChI=1S/C17H8FN3O2.C5H5.CO.Ru/c18-7-5-9-12-13(17(23)21-16(12)22)11-8-3-1-2-4-10(8)20-15(11)14(9)19-6-7;1-2-4-5-3-1;1-2;/h1-6H,(H2,19,20,21,22,23);1-5H;;/q;;2*+1/p-1 |
IUPAC InChI key | IGUXRLCWWSQJKI-UHFFFAOYSA-M |
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wwPDB Information |
Atom count
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43 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2007-01-17
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Last modified at
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2018-04-18
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Status
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Released
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Obsoleted
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Not Assigned
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