Structural Complex
Chemical ID: 8CY
IUPAC Name: ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC(=O)[C-]12->[Ru]3456789([C]%10=[C]3[C-]4[C]5=[C]%106)[C](=[C]17)[C]8=[C]29)NCC1NC=CCS1
InChI: InChI=1S/C14H13N2O2S.C5.Ru/c17-12(11-4-1-2-5-11)6-7-13(18)16-10-14-15-8-3-9-19-14;1-2-4-5-3-1;/h3,8,14-15H,6-7,9-10H2,(H,16,18);;/q2*-1;/t14-;;/m1../s1
InChI Key: XAXRTAMWLQPQSD-FMOMHUKBSA-N
Physiochemical Descriptor:
Formula: C22 H24 N2 O6 Ru S
Molecular weight: 545.571
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 {(1,2,3,4,5-eta)-1-[4-({(R)-carboxy[(2R)-4-carboxy-5-methyl-3,6-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)C=1NC(SCC=1C)C(NC(=O)CCC(=O)C12[CH]3=[CH]4[CH]5=[CH]1[Ru]34513452[CH]2=[CH]1[CH]3=[CH]4C25)C(=O)O
InChI InChI 1.06 InChI=1S/C17H19N2O6S.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;/h2-5,14-15,19H,6-8H2,1H3,(H,18,21)(H,22,23)(H,24,25);1-5H;/t14-,15+;;/m0../s1
InChIKey InChI 1.06 RODYUOCEXNRXSR-FZMMWMHASA-N
SMILES_CANONICAL CACTVS 3.385 CC1=C(N[C@H](SC1)[C@H](NC(=O)CCC(=O)C2([Ru]C3C=CC=C3)C=CC=C2)C(O)=O)C(O)=O
SMILES CACTVS 3.385 CC1=C(N[CH](SC1)[CH](NC(=O)CCC(=O)C2([Ru]C3C=CC=C3)C=CC=C2)C(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[CH]4=[CH]5[Ru]4267891([CH]5=[CH]63)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC1=C(NC(SC1)C(C(=O)O)NC(=O)CCC(=O)C23[CH]4=[CH]5[Ru]4267891([CH]5=[CH]63)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O
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