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SummaryGeometryRelated PDB entries

JSE

Summary
Name:[(1,2,3,4,5-eta)-1-(4-{[carboxy(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 H17 N2 O6 Ru S
Formal charge:0
Formula weight:538.515 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(1,2,3,4,5-eta)-1-(4-{[carboxy(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
SMILESACDLabs12.01[Ru]%106234789%10C%11C7C8(C9C%10%11)C(CCC(=O)NC(C(=O)O)C%12NC(C(S%12)(C)C)C(=O)O)=O
InChIInChI1.03InChI=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
InChIKeyInChI1.03DONWCTWXNJLLEK-PAALKQLMSA-N
SMILES_CANONICALCACTVS3.385CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)C(O)=O
SMILESCACTVS3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(=O)O)C
SMILESOpenEye OEToolkits1.7.6CC1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C]12)C(=O)O)C

218853

PDB entries from 2024-04-24

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