GUX

(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

Created: 2016-06-02
Last modified:  2019-10-16

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count6
Bond Count51
Aromatic Bond Count0
2D diagram of GUX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-(8-azidooctyl)-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
FormulaC15 H26 N4 O5
Molecular Weight342.391
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1[CH](O)[CH]2[CH]([CH]([CH]1O)C(O)=O)N2CCCCCCCCN=[N+]=[N-]
SMILESOpenEye OEToolkits2.0.7C(CCCCN1C2C1C(C(C(C2C(=O)O)O)O)O)CCCN=[N+]=[N-]
Canonical SMILESCACTVS3.385 O[C@@H]1[C@@H](O)[C@H]2[C@@H]([C@@H]([C@H]1O)C(O)=O)N2CCCCCCCCN=[N+]=[N-]
Canonical SMILESOpenEye OEToolkits2.0.7 C(CCCCN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2C(=O)O)O)O)O)CCCN=[N+]=[N-]
InChIInChI1.03 InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-8-19-10-9(15(23)24)12(20)14(22)13(21)11(10)19/h9-14,20-22H,1-8H2,(H,23,24)/t9-,10+,11+,12+,13-,14-,19-/m0/s1
InChIKeyInChI1.03 APKXYKNLAPKFAH-AAFBOLKUSA-N