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Summary Geometry Related PDB entries

JSD

Summary

Name:	[(1,2,3,4,5-eta)-1-(4-{[(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 H17 N2 O4 Ru S
Formal charge:	0
Formula weight:	494.506 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1,2,3,4,5-eta)-1-(4-{[(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	12.01	O=C(NCC1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C8C9C%10C2[Ru]865489%10%11C3C7C6C5C34
InChI	InChI	1.03	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	1.03	JRWKHIBMJXULTB-BQFBZIMZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)S[C@H](CNC(=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)N[C@H]1C(O)=O
SMILES	CACTVS	3.385	CC1(C)S[CH](CNC(=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)N[CH]1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1([C@@H](N[C@H](S1)CNC(=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
SMILES	OpenEye OEToolkits	1.7.6	CC1(C(NC(S1)CNC(=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

227344

數據於2024-11-13公開中

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