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SummaryGeometryRelated PDB entries

KYT

Summary
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)
Formula:C24 H39 Cl N5 O2 Ru S
Formal charge:null
Formula weight:598.187 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52chlorido[(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

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1NC2C(CCCCC(=O)N3CC4[NH2][Ru]56789([Cl-])([NH2]C4C3)[CH]3=[CH]5C8(C)=[CH]6[CH]7=C39C(C)C)SCC2N1
InChIInChI1.06InChI=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
InChIKeyInChI1.06ZYULZANMGRGTRL-SNKMZJELSA-M
SMILES_CANONICALCACTVS3.385[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
SMILESCACTVS3.385[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_CANONICALOpenEye OEToolkits3.1.0.0CC(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-]
SMILESOpenEye OEToolkits3.1.0.0CC(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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PDB entries from 2026-09-30

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