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Summary Geometry Related PDB entries

LSI

Summary

Name:	ruthenocenyl-7-aminodesacetoxycephalosporanic acid
Formula:	C22 H22 N2 O5 Ru S
Formal charge:	null
Formula weight:	527.555 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

258009

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