Structural Complex
Chemical ID: B1R
IUPAC Name: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)[c-]23->[Ru]456789%10(<-[cH]%11[cH]->4[cH]->5[cH-]->6[cH]->7%11)<-[cH]([cH]->8[cH]->92)[cH]->%103)N1
InChI: InChI=1S/C15H19N2O2S.C5H4.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11,13-14H,3-4,7-9H2,(H2,16,17,19);1-4H;/q2*-1;/t11-,13-,14-;;/m0../s1
InChI Key: OQBWMKAYPJCJHJ-SLGHVJFOSA-N
Physiochemical Descriptor:
Formula: C20 H24 N2 O2 Ru S
Molecular weight: 457.552
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC2C(CCCCC(=O)C34[CH]5=[CH]6[CH]7=[CH]3[Ru]56735674[CH]4=[CH]3[CH]5=[CH]6C47)SCC2N1
InChI InChI 1.06 InChI=1S/C15H19N2O2S.C5H5.Ru/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11,13-14H,3-4,7-9H2,(H2,16,17,19);1-5H;/t11-,13-,14-;;/m0../s1
InChIKey InChI 1.06 VBDSISWNIGNXIY-SLGHVJFOSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1N[C@H]2CS[C@@H](CCCCC(=O)C3([Ru]C4C=CC=C4)C=CC=C3)[C@H]2N1
SMILES CACTVS 3.385 O=C1N[CH]2CS[CH](CCCCC(=O)C3([Ru]C4C=CC=C4)C=CC=C3)[CH]2N1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)C34[CH]5=[CH]6[Ru]5378913([CH]6=[CH]74)[CH]4=[CH]8C9[CH]1=[CH]34)NC(=O)N2
SMILES OpenEye OEToolkits 3.1.0.0 C1C2C(C(S1)CCCCC(=O)C34[CH]5=[CH]6[Ru]5378913([CH]6=[CH]74)[CH]4=[CH]8C9[CH]1=[CH]34)NC(=O)N2
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