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KYT : Summary

Code

KYT

One-letter code

X

Molecule 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)

Systematic names

ProgramVersionName
ACDLabs 11.02 chloro[(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+)

Formula

C24 H39 Cl N5 O2 Ru S

Formal charge

1

Molecular weight

598.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C1NC2C(SCC2N1)CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=C3C)C(C)C)NC6C7
SMILES CACTVS 3.352 CC(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 OpenEye OEToolkits 1.7.0 CC1=[CH]2C=C3([Ru+]24([CH]1=C3)([NH2]C5CN(CC5[NH2]4)C(=O)CCCCC6C7C(CS6)NC(=O)N7)Cl)C(C)C
Canonical SMILES CACTVS 3.352 CC(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
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=[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

IUPAC InChI

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;/q;;;+2/p-1/t8-,9-,10+,11+,13+;;;/m1.../s1

IUPAC InChI key

OJIBJWGHGYGDGX-SNKMZJELSA-M
KYT

wwPDB Information

Atom count

73 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned