Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
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:1
Formula weight:598.187 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs11.02chloro[(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-methyl-4-(propan-2-yl)benzene-kappa~3~C~2~,C~4~,C~6~]ruthenium(1+)

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C1NC2C(SCC2N1)CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=C3C)C(C)C)NC6C7
SMILES_CANONICALCACTVS3.352CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N[C@@H]5CN(C[C@H]5N|4)C(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67)Cl
SMILESCACTVS3.352CC(C)C1|2=CC|3=C(C)C(=C1)|[Ru+]|4|2|3(|N[CH]5CN(C[CH]5N|4)C(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)Cl
SMILES_CANONICALOpenEye OEToolkits1.7.0CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2][C@@H]5CN(C[C@H]5[NH2]4)C(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)Cl)C(C)C
SMILESOpenEye OEToolkits1.7.0CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2]C5CN(CC5[NH2]4)C(=O)CCCCC6C7C(CS6)NC(=O)N7)Cl)C(C)C
InChIInChI1.03InChI=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;/q;;;+2/p-1/t8-,9-,10+,11+,13+;;;/m1.../s1
InChIKeyInChI1.03OJIBJWGHGYGDGX-SNKMZJELSA-M

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon