glucose 6-phosphate   Click here for help

GtoPdb Ligand ID: 4647

Compound class: Metabolite or derivative
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 3
Topological polar surface area 166.72
Molecular weight 260.03
XLogP -3.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES OC1OC(COP(=O)(O)O)C(C(C1O)O)O
Isomeric SMILES OC1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
InChI Key NBSCHQHZLSJFNQ-GASJEMHNSA-N

For advanced searching click here to open chemical structure editor

Similar Ligands Click here for help
IP3
Click here for ligand page
Targets
IP3R1; IP3R2; IP3R3
inositol 2,4,5-trisphosphate
Click here for ligand page
Targets
IP3R1; IP3R2
Ins(3,4,5,6)P4
Click here for ligand page
Targets
CaCC
1,4,-IP2
Click here for ligand page
1,5,-IP2
Click here for ligand page
4,5,-IP2
Click here for ligand page
IP4
Click here for ligand page
inositol 1-phosphate
Click here for ligand page
Targets
IMPase 1
inositol 3-phosphate
Click here for ligand page
Targets
IMPase 1
inositol 4-phosphate
Click here for ligand page
Targets
IMPase 1
topiramate
Click here for ligand page
Targets
carbonic anhydrase 1; carbonic anhydrase 12; carbonic anhydrase 4; carbonic anhydrase 7
isosorbide dinitrate
Click here for ligand page
isosorbide mononitrate
Click here for ligand page
compound 5 [Noble et al., 1992]
Click here for ligand page
Targets
INPP5A
pixatimod
Click here for ligand page
Targets
heparanase