Chemical Components in the PDB

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GUX : Summary

Code

GUX

One-letter code

X

Molecule 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 names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (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

Formula

C15 H26 N4 O5

Formal charge

0

Molecular weight

342.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH]2[CH]([CH]([CH]1O)C(O)=O)N2CCCCCCCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 2.0.7 C(CCCCN1C2C1C(C(C(C2C(=O)O)O)O)O)CCCN=[N+]=[N-]
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H](O)[C@H]2[C@@H]([C@@H]([C@H]1O)C(O)=O)N2CCCCCCCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 2.0.7 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-]

IUPAC InChI

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

IUPAC InChI key

APKXYKNLAPKFAH-AAFBOLKUSA-N
GUX

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-02

Last modified at

2019-10-16

Status

Released

Obsoleted

Not Assigned