Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JM1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 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
2 InChIKey InChI 1.03 IGUXRLCWWSQJKI-UHFFFAOYSA-M
3 SMILES ACDLabs 12.01 Fc6cn%11[Ru]4132(C5C1C2C3C45)(C#[O+])n9c8c%11c(c6)c7c(C(NC7=O)=O)c8c%10c9cccc%10
4 SMILES 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
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]
6 Canonical SMILES 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
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3c4n2[Ru]5678(C9C5C6C7C89)([N]1=C4C(=CC(=C1)F)C1=C3C(=O)NC1=O)C#[O+]