FPD
Summary
Name: | 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN |
Formula: | C19 H24 N2 O8 S |
Formal charge: | 0 |
Formula weight: | 440.467 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 3-[({(1S,5R,6R)-6-hydroxy-8,10-dioxo-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-yl}methyl)sulfanyl]benzaldehyde |
OpenEye OEToolkits | 1.5.0 | 3-[[(1S,5R,6R)-6-hydroxy-8,10-dioxo-1-[(1S,2S)-1,2,3-trihydroxy-2-methyl-propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decan-5-yl]methylsulfanyl]benzaldehyde |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=Cc3cc(SCC1C2(O)NC(=O)C(OCC1)(NC2=O)C(O)C(O)(C)CO)ccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)[C@@H](CCO2)CSc3cccc(C=O)c3 |
SMILES | CACTVS | 3.341 | C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(NC1=O)[CH](CCO2)CSc3cccc(C=O)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@]([C@@H](CCO1)CSc3cccc(c3)C=O)(C(=O)N2)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(CO)(C(C12C(=O)NC(C(CCO1)CSc3cccc(c3)C=O)(C(=O)N2)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C19H24N2O8S/c1-17(27,10-23)14(24)19-16(26)20-18(28,15(25)21-19)12(5-6-29-19)9-30-13-4-2-3-11(7-13)8-22/h2-4,7-8,12,14,23-24,27-28H,5-6,9-10H2,1H3,(H,20,26)(H,21,25)/t12-,14-,17-,18+,19-/m0/s1 |
InChIKey | InChI | 1.03 | LVFCJUVYCSPOOY-KRJMWWHISA-N |