KYS

N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III)

Created: 2007-07-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count3
Bond Count77
Aromatic Bond Count6
2D diagram of KYS
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Chemical Component Summary

NameN-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III)
FormulaC24 H31 Cl N5 O4 Ru S2
Molecular Weight654.187
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.341Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)N4CCN[Ru]456789([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl
Canonical SMILESCACTVS3.341 Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)[N@@]4CCN[Ru]456789([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl
InChIInChI1.03 InChI=1S/C18H25N5O4S2.C6H6.ClH.Ru/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-2-4-6-5-3-1;;/h5-8,14-15,17,19H,1-4,9-11H2,(H,21,24)(H2,22,23,25);1-6H;1H;/q-2;;;+3/p-1/t14-,15-,17-;;;/m0.../s1
InChIKeyInChI1.03 SBEKQEIQNPKQAM-CRZSKOOBSA-M

Related Resource References

Resource NameReference
PubChem 49867211