Chemical Components in the PDB

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XPS : Summary

Code

XPS

One-letter code

X

Molecule name

6-deoxy-6-(methylamino)-D-galactitol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-deoxy-6-(methylamino)-D-galactitol
OpenEye OEToolkits 2.0.7 (2~{S},3~{R},4~{S},5~{R})-6-(methylamino)hexane-1,2,3,4,5-pentol

Formula

C7 H17 N O5

Formal charge

0

Molecular weight

195.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(O)CO)(C(C(O)CNC)O)O
SMILES CACTVS 3.385 CNC[CH](O)[CH](O)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CNCC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.385 CNC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7-/m1/s1

IUPAC InChI key

MBBZMMPHUWSWHV-JRTVQGFMSA-N
XPS

wwPDB Information

Atom count

30 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-23

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned