Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

LSI

Summary
Name:ruthenocenyl-7-aminodesacetoxycephalosporanic acid
Formula:C22 H22 N2 O5 Ru S
Formal charge:0
Formula weight:527.555 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(1,2,3,4,5-eta)-1-{4-[(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
OpenEye OEToolkits2.0.6(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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1C(C2SCC(C)=C(C(=O)O)N12)NC(=O)CCC(=O)C%10%13[Ru]84569%12%11(C7C3C4C5C67)C(C9%10)C%11C%12%13
InChIInChI1.03InChI=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
InChIKeyInChI1.03VVYXHQVDQWFSGH-DRUSRECESA-N
SMILES_CANONICALCACTVS3.385[Ru].CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4
SMILESCACTVS3.385[Ru].CC1=C(N2[CH](SC1)[CH](NC(=O)CCC(=O)C3CCCC3)C2=O)C(O)=O.C4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34C5[Ru]3678923(C5C6C74)C4C8C9C2C34)SC1)C(=O)O
SMILESOpenEye OEToolkits2.0.6CC1=C(N2C(C(C2=O)NC(=O)CCC(=O)C34C5[Ru]3678923(C5C6C74)C4C8C9C2C34)SC1)C(=O)O

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon