Structural Complex
Chemical ID: KYT
IUPAC Name: (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III)
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N2CC[C@H]([NH2]->[Ru]34567<-[cH]8[cH]->3[cH]->4[cH]->5[cH]->6[cH]->78)C2)N1
InChI: InChI=1S/C14H23N4O2S.C6H6.Ru/c15-9-5-6-18(7-9)12(19)4-2-1-3-11-13-10(8-21-11)16-14(20)17-13;1-2-4-6-5-3-1;/h9-11,13,15H,1-8H2,(H2,16,17,20);1-6H;/q-1;;+1/t9-,10-,11-,13-;;/m0../s1
InChI Key: RSTUQBPMSAMLAB-QNDZCSEZSA-N
Physiochemical Descriptor:
Formula: C24 H39 Cl N5 O2 Ru S
Molecular weight: 598.187
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 14.52 chlorido[(3aS,4S,6aR)-4-{5-[(3R,4R)-3,4-di(amino-kappaN)pyrrolidin-1-yl]-5-oxopentyl}tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one][(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenate(1-)
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)N3CC4[NH2][Ru]56789([Cl-])([NH2]C4C3)[CH]3=[CH]5C8(C)=[CH]6[CH]7=C39C(C)C)SCC2N1
InChI InChI 1.06 InChI=1S/C14H25N5O2S.C10H14.ClH.Ru/c15-8-5-19(6-9(8)16)12(20)4-2-1-3-11-13-10(7-22-11)17-14(21)18-13;1-8(2)10-6-4-9(3)5-7-10;;/h8-11,13H,1-7,15-16H2,(H2,17,18,21);4-8H,1-3H3;1H;/p-1/t8-,9-,10+,11+,13+;;;/m1.../s1
InChIKey InChI 1.06 ZYULZANMGRGTRL-SNKMZJELSA-M
SMILES_CANONICAL CACTVS 3.385 [Cl-].[Ru].CC(C)C1=CC=C(C)C=C1.N[C@@H]2CN(C[C@H]2N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34
SMILES CACTVS 3.385 [Cl-].[Ru].CC(C)C1=CC=C(C)C=C1.N[CH]2CN(C[CH]2N)C(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)C12=[CH]3[Ru]14567([CH]2=[CH]4C5(=[CH]63)C)([NH2][C@@H]8CN(C[C@H]8[NH2]7)C(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1)[Cl-]
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)C12=[CH]3[Ru]14567([CH]2=[CH]4C5(=[CH]63)C)([NH2]C8CN(CC8[NH2]7)C(=O)CCCCC9C1C(CS9)NC(=O)N1)[Cl-]
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