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Summary

Name:5A-FORMYLBICYCLOMYCIN
Formula:C13 H18 N2 O8
Formal charge:0
Molecular weight:330.291 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2Z)-{(1S,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-ylidene}ethanal
OpenEye OEToolkits1.5.02-[(1R,6S)-1-hydroxy-8,10-dioxo-6-[(1S,2S)-1,2,3-trihydroxy-2-methyl-propyl]-5-oxa-7,9-diazabicyclo[4.2.2]decan-2-ylidene]ethanal

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2NC1(OCCC(=C\C=O)\C2(O)NC1=O)C(O)C(O)(C)CO
SMILES_CANONICALCACTVS3.341C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@](O)(NC1=O)\C(CCO2)=C/C=O
SMILESCACTVS3.341C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(NC1=O)C(CCO2)=CC=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=CC=O)CCO1)(C(=O)N2)O)O)O
SMILESOpenEye OEToolkits1.5.0CC(CO)(C(C12C(=O)NC(C(=CC=O)CCO1)(C(=O)N2)O)O)O
InChIInChI1.03InChI=1S/C13H18N2O8/c1-11(21,6-17)8(18)13-10(20)14-12(22,9(19)15-13)7(2-4-16)3-5-23-13/h2,4,8,17-18,21-22H,3,5-6H2,1H3,(H,14,20)(H,15,19)/b7-2-/t8-,11-,12+,13-/m0/s1
InChIKeyInChI1.03OWCIDQJNPLMOMK-QQMRGYPNSA-N
169436
PDB entries from 2020-09-30