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- ChemComp-KYS: N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXO... -

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Basic information

EntryDatabase: PDB chemical components / ID: KYS
NameName: N-(4-{[(2-aminoethyl)amino]sulfonyl}phenyl)-5-[(3as,4S,6ar)-2-oxohexahydro-1H-thieno[3,4-D]imidazol-4-yl]pentanamide-(1,2,3,4,5,6-eta)-benzene-chloro-ruthenium(iii)

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Chemical information

Composition
Formula: C24H31ClN5O4RuS2 / Number of atoms: 68 / Formula weight: 654.187 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KYS / Ideal coordinates details: Corina
History
Create componentJul 9, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.341Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)N4CCN[Ru]456789([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl

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SMILES CANONICAL

CACTVS 3.341Cl[Ru]1|2|3|4|5|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)cc7)|C%10=C|2C|3=C|4C|5=C|6%10
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)[N@@]4CCN[Ru]456789([CH]1=[CH]5[CH]6=[CH]7[CH]8=[CH]91)Cl

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InChI

InChI 1.03InChI=1S/C18H25N5O4S2.C6H6.ClH.Ru/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17;1-2-4-6-5-3-1;;/h5-8,14-15,17,19H,1-4,9-11H2,(H,21,24)(H2,22,23,25);1-6H;1H;/q-2;;;+3/p-1/t14-,15-,17-;;;/m0.../s1

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InChIKey

InChI 1.03SBEKQEIQNPKQAM-CRZSKOOBSA-M

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PDB entries

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PDB-2qcb:
T7-tagged full-length streptavidin complexed with ruthenium ligand

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