Structural Complex
Chemical ID: TDJ
IUPAC Name: {(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2R)-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
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1C=N[C@@H](CNC(=O)CCC(=O)[c]23->[Ru]456789%10(<-[cH]%11[cH]->4[cH]->5[cH-]->6[cH]->7%11)<-[cH]([cH]->82)[cH-]->9[cH]->%103)SC1
InChI: InChI=1S/C15H16N2O2S.C5H4.Ru/c1-11-8-17-15(20-10-11)9-16-14(19)7-6-13(18)12-4-2-3-5-12;1-2-4-5-3-1;/h2,4-5,8,15H,1,6-7,9-10H2,(H,16,19);1-4H;/q2*-1;/t15-;;/m1../s1
InChI Key: CHWPVTKZIDEGIN-QCUBGVIVSA-N
Physiochemical Descriptor:
Formula: C22 H22 N2 O6 Ru S
Molecular weight: 543.555
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 {(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2R)-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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(=O)C1=NC(SCC1=C)C(NC(=O)CCC(=O)C=12[CH]3=[CH]4C5[CH]=1[Ru]16784352[CH]2=[CH]1[CH]6=[CH]7C28)C(=O)O
InChI InChI 1.06 InChI=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
InChIKey InChI 1.06 NNOXJZPSFXUGDA-FZMMWMHASA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H](NC(=O)CCC(=O)C1=C[C@@H]([Ru]C2C=CC=C2)C=C1)[C@H]3SCC(=C)C(=N3)C(O)=O
SMILES CACTVS 3.385 OC(=O)[CH](NC(=O)CCC(=O)C1=C[CH]([Ru]C2C=CC=C2)C=C1)[CH]3SCC(=C)C(=N3)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12
SMILES OpenEye OEToolkits 3.1.0.0 C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12
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