M9W

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Summary

Name:Enmetazobactam derived trans-enamine adduct.
Formula:C11 H19 N4 O5 S
Formal charge:1
Molecular weight:319.357 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{S},3~{S})-3-[bis(oxidanyl)-$l^{4}-sulfanyl]-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanylideneprop-1-enyl]amino]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C11H18N4O5S/c1-11(21(19)20,8-15-6-5-14(2)13-15)9(10(17)18)12-4-3-7-16/h3-7,9,21H,8H2,1-2H3,(H3-,12,16,17,18,19,20)/p+1/t9-,11-/m0/s1
InChIKeyInChI1.03ZRCLGZSXPUSAJR-ONGXEEELSA-O
SMILES_CANONICALCACTVS3.385C[n+]1ccn(C[C@@](C)([C@@H](N\C=C\C=O)C(O)=O)[SH](O)O)n1
SMILESCACTVS3.385C[n+]1ccn(C[C](C)([CH](NC=CC=O)C(O)=O)[SH](O)O)n1
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=C/C=O)S(O)O
SMILESOpenEye OEToolkits2.0.7CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC=O)S(O)O
171916
PDB entries from 2020-12-02