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SummaryGeometryRelated PDB entries

JSE

Summary
Name:{(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2S,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]methyl}amino)-4-oxobutanoyl]cyclopentadienyl}[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
Formula:C22 H26 N2 O6 Ru S
Formal charge:null
Formula weight:547.587 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs14.52{(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2S,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]methyl}amino)-4-oxobutanoyl]cyclopentadienyl}[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(NC(C1NC(C(=O)O)C(C)(C)S1)C(=O)O)CCC(=O)C=12[CH]3=[CH]4C5[CH]=1[Ru]16784352[CH]2=[CH]1[CH]6=[CH]7C28
InChIInChI1.06InChI=1S/C17H21N2O6S.C5H5.Ru/c1-17(2)13(16(24)25)19-14(26-17)12(15(22)23)18-11(21)8-7-10(20)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,12-14,19H,7-8H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);1-5H;/t12-,13-,14-;;/m0../s1
InChIKeyInChI1.06DONWCTWXNJLLEK-PAALKQLMSA-N
SMILES_CANONICALCACTVS3.385CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)C2=C[C@H]([Ru]C3C=CC=C3)C=C2)C(O)=O
SMILESCACTVS3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCC(=O)C2=C[CH]([Ru]C3C=CC=C3)C=C2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1([C@@H](N[C@@H](S1)[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)C(=O)O)C
SMILESOpenEye OEToolkits3.1.0.0CC1(C(NC(S1)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)C(=O)O)C

258009

PDB entries from 2026-08-12

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