Chemical Components in the PDB

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LX5 : Summary

Code

LX5

One-letter code

X

Molecule name

[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate

Formula

C6 H12 O7 S

Formal charge

0

Molecular weight

228.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)C[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 C1C(C(C(C1OS(=O)(=O)O)CO)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1[C@H](O)[C@@H](O)C[C@@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@@H]([C@H]([C@@H]([C@H]1OS(=O)(=O)O)CO)O)O

IUPAC InChI

InChI=1S/C6H12O7S/c7-2-3-5(13-14(10,11)12)1-4(8)6(3)9/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1

IUPAC InChI key

WLWVVBPJYHXDMI-VANKVMQKSA-N
LX5

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-26

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned