Structural Complex
Chemical ID: LSI
IUPAC Name: ruthenocenyl-7-aminodesacetoxycephalosporanic acid
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC(=O)[c]12->[Ru]3456789(<-[cH]%10[cH]->3[cH]->4[cH-]->5[cH]->6%10)<-[cH]([cH]->7[cH-]->81)[cH]->92)N[C@@H]1C(=O)N2C=CCS[C@H]12
InChI: InChI=1S/C15H14N2O3S.C5H4.Ru/c18-11(10-4-1-2-5-10)6-7-12(19)16-13-14(20)17-8-3-9-21-15(13)17;1-2-4-5-3-1;/h1-4,8,13,15H,6-7,9H2,(H,16,19);1-4H;/q2*-1;/t13-,15-;;/m1../s1
InChI Key: JRDISVOSAMOFIU-FVAFFMJJSA-N
Physiochemical Descriptor:
Formula: C22 H22 N2 O5 Ru S
Molecular weight: 527.555
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 (6~{R},7~{R})-3-methyl-8-oxidanylidene-7-[(4-oxidanylidene-4-ruthenocen-1-yl-butanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
ACDLabs 14.52 [(1,2,3,4,5-eta)-2-(4-{[(1S,6R,7R)-2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC=1CSC2C(NC(=O)CCC(=O)C34=[CH]5[CH]6=[CH]7C3[Ru]389%105674[CH]4=[CH]3[CH]8=[CH]9C4%10)C(=O)N2C=1C(=O)O
InChI InChI 1.06 InChI=1S/C17H17N2O5S.C5H5.Ru/c1-9-8-25-16-13(15(22)19(16)14(9)17(23)24)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,13,16H,6-8H2,1H3,(H,18,21)(H,23,24);1-5H;/t13-,16-;;/m1../s1
InChIKey InChI 1.06 VVYXHQVDQWFSGH-DRUSRECESA-N
SMILES_CANONICAL CACTVS 3.385 CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C3=CC=C[C@H]3[Ru]C4C=CC=C4)C2=O)C(O)=O
SMILES CACTVS 3.385 CC1=C(N2[CH](SC1)[CH](NC(=O)CCC(=O)C3=CC=C[CH]3[Ru]C4C=CC=C4)C2=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34=[CH]5[Ru]3678923([CH]5=[CH]6C74)[CH]4=[CH]8C9[CH]2=[CH]34)SC1)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC1=C(N2C(C(C2=O)NC(=O)CCC(=O)C34=[CH]5[Ru]3678923([CH]5=[CH]6C74)[CH]4=[CH]8C9[CH]2=[CH]34)SC1)C(=O)O
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