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JSD

Summary

Name:	{(1,2,3,4,5-eta)-3-[4-({[(2R,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:	C21 H26 N2 O4 Ru S
Formal charge:	null
Formula weight:	503.577 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	{(1,2,3,4,5-eta)-3-[4-({[(2R,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

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCC1NC(C(=O)O)C(C)(C)S1)CCC(=O)C=12[CH]3=[CH]4C5[CH]=1[Ru]16784352[CH]2=[CH]1[CH]6=[CH]7C28
InChI	InChI	1.06	InChI=1S/C16H21N2O4S.C5H5.Ru/c1-16(2)14(15(21)22)18-13(23-16)9-17-12(20)8-7-11(19)10-5-3-4-6-10;1-2-4-5-3-1;/h3-6,13-14,18H,7-9H2,1-2H3,(H,17,20)(H,21,22);1-5H;/t13-,14+;;/m1../s1
InChIKey	InChI	1.06	JRWKHIBMJXULTB-BQFBZIMZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)S[C@H](CNC(=O)CCC(=O)C2=C[C@H]([Ru]C3C=CC=C3)C=C2)N[C@H]1C(O)=O
SMILES	CACTVS	3.385	CC1(C)S[CH](CNC(=O)CCC(=O)C2=C[CH]([Ru]C3C=CC=C3)C=C2)N[CH]1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1([C@@H](N[C@H](S1)CNC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(C(NC(S1)CNC(=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

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