Structural Complex
Chemical ID: KYS
IUPAC Name: 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)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(S(=O)(=O)[NH-]->[Ru]23456<-[cH]7[cH]->2[cH]->3[cH]->4[cH]->5[cH]->67)cc1
InChI: InChI=1S/C16H20N4O4S2.C6H6.Ru/c17-26(23,24)11-7-5-10(6-8-11)18-14(21)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15;1-2-4-6-5-3-1;/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H2,19,20,22);1-6H;/q-1;;/t12-,13-,15-;;/m0../s1
InChI Key: AGCWUMVYQJLMJB-UDZZXWHYSA-N
Physiochemical Descriptor:
Formula: C24 H31 Cl N5 O4 Ru S2
Molecular weight: 654.187
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 37
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
SMILES_CANONICAL CACTVS 3.341 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
SMILES CACTVS 3.341 Cl[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
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 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
SMILES OpenEye OEToolkits 1.5.0 c1cc(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
InChI InChI 1.03 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
InChIKey InChI 1.03 SBEKQEIQNPKQAM-CRZSKOOBSA-M
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