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- ChemComp-KYT: (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTY... -

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Basic information

EntryDatabase: PDB chemical components / ID: KYT
NameName: (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)

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Chemical information

Composition
Formula: C24H39ClN5O2RuS / Number of atoms: 73 / Formula weight: 598.187 / Formal charge: 1
Others

2wpu

Type: non-polymer / PDB classification: HETAIN / Three letter code: KYT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WPU
History
Create componentAug 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.352CC(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
OpenEye OEToolkits 1.7.0CC1=[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OJIBJWGHGYGDGX-SNKMZJELSA-M

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SYSTEMATIC NAME

ACDLabs 11.02chloro[(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+)

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PDB entries

Showing all 1 items

PDB-2wpu:
Chaperoned ruthenium metallodrugs that recognize telomeric DNA

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