PDBe-KB Ligand Pages (PDBeChem)

Examples: STI GLC NAG HEM CLC_000191 PRD_000468

DMU

DECYL-BETA-D-MALTOPYRANOSIDE

Description

Synonyms

DECYLMALTOSIDE

Formula

C22 H42 O11

Standard InChI

InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-...Show more

Standard InChI Key

WOQQAWHSKSSAGF-WXFJLFHKSA-N

SMILES

CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@...Show more

Source OpenEye

Overall view, and highlighted
scaffolds and fragments
This image gallery displays several views of the ligand structure:
Basic Structural Representation: Shows the overall structure of the ligand.
Detailed Structural Representation: Highlights individual atoms within the ligand.
Murcko Scaffold: Presents the scaffold of the ligand highlighted in yellow.
Highlighted Fragments: Displays various ligand fragments, highlighted in yellow.

Displayed: 1 / 5

Atom labelled DMU

Physicochemical properties

Molecular properties

Molecular weight

Total mass of the molecule in Daltons

482.3 Da

Labute accessible surface area

Accessible surface area according to the Labute's definition

254.0 Å ²

Heavy atoms

Number of non-hydrogen atoms

Heteroatoms

Number of non-oxygen and non-carbon atoms

Carbon SP3 value

Fraction of C atoms that are SP3 hybridized

1.0

Wildman-Crippen molar refractivity

Wildman-Crippen molar refractivity is a common descriptor accounting for molecular size and polarizability

115.0

Wildman-Crippen Log P

Octanol/Water partition coefficient predicted using Wildman-Crippen method

-1.2

Conformational properties

Rotatable bonds

Number of single bonds, not part of a ring bound to a nonterminal heavy atom

Ring properties

Aromatic rings

Number of aromatic rings

Rings

Number of rings

Aliphatic rings

Number of aliphatic rings

Heterocycles

Number or rings with at least two different elements

Saturated rings

Number of saturated rings

Aromatic heterocycles

Number of aromatic heterocyles

Saturated heterocycles

Number of saturated heterocyles

Aliphatic heterocycles

Number of aliphatic heterocycles

Spiro atoms

Atoms shared between rings that share exactly one atom

Bridgehead atoms

Number of atoms shared between rings that share at least two bonds

Surface properties

Topological surface area

178.5

Functional group properties

Hydrogen bond donors

Number of hydrogen bond donors

Hydrogen bond acceptors

Number of hydrogen bond acceptors

Amide bonds

Number of amide bonds

Stereochemical properties

Stereocenters

Number of atoms with four attachments different from each other

Bound structures

Found as a bound ligand in 60 distinct proteins and 165 PDB Structures. Group data by:

Proteins

Structures

1 to 10 of 61. Page 1 of 7

Protein name

Protein Overview

Total structures

Organism

EC number

Ligand function

Cytochrome c oxidase subunit 4 isoform 1, mitochondrial

P00423

Bos taurus (Bovine)

1.9.3.1

Unannotated

Cytochrome c oxidase subunit 8B, mitochondrial

P10175

Bos taurus (Bovine)

1.9.3.1

Unannotated

Cytochrome c oxidase subunit 1

P00396

Bos taurus (Bovine)

7.1.1.9

Unannotated

Cytochrome c oxidase subunit 7C, mitochondrial

P00430

Bos taurus (Bovine)

1.9.3.1

Unannotated

Cytochrome c oxidase subunit 3

P00415

Bos taurus (Bovine)

7.1.1.9

Unannotated

Cytochrome c oxidase subunit 6A2, mitochondrial

P07471

Bos taurus (Bovine)

1.9.3.1

Unannotated

Cytochrome c oxidase subunit 7A1, mitochondrial

P07470

Bos taurus (Bovine)

Unannotated

Unmapped

Unannotated

Cytochrome c oxidase subunit 2

P68530

Bos taurus (Bovine)

7.1.1.9

Unannotated

Cytochrome c oxidase subunit 7B, mitochondrial

P13183

Bos taurus (Bovine)

Unannotated

Page Size:

1 to 10 of 61

Page 1 of 7

Protein name

ATP synthase subunit c

PDB-KB Proteins

Q8RGD7

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

Cytochrome c oxidase subunit 2

PDB-KB Proteins

Q3J5G0

EC number

7.1.1.9

Ligand annotation

Unannotated

Total structures

Protein name

Cytochrome c oxidase subunit 6A2, mitochondrial

PDB-KB Proteins

P07471

EC number

1.9.3.1

Ligand annotation

Unannotated

Total structures

Protein name

Fluoride-specific ion channel FluC

PDB-KB Proteins

Q6J5N4

EC number

---

Ligand annotation

Unannotated

Total structures

Protein name

Cytochrome c oxidase subunit 4 isoform 1, mitochondrial

PDB-KB Proteins

P00423

EC number

1.9.3.1

Ligand annotation

Unannotated

Total structures

Items per page:

1 – 5 of 61

Interaction statistics

Interaction statistics shows the summary of aggregated protein-ligand interaction data of DMU from 1551 ligand instances in 60 distinct proteins and 165 PDB Structures. The protein-ligand interactions are computed using PDBe Arpeggio

Documentation

Ligand atoms

Sort by:

Amino acid properties

Interactions

Ligand interactions

Percentage of interactions by ligand atom compared to the total interactions of the ligand

Amino acid interactions

Percentage of interactions between ligand atom-amino acid pair compared to the total interactions of the amino acid

Icons:

Positively charged

Negatively charged

Polar

Hydrophobic

Aromatic

Aromatic (Trp)

Glycine

Cysteine

Proline

Atom-wise interactions of DMU molecule
Percentage of interactions by ligand atom compared to the total interactions of the ligand

For full interaction statistics, including the heatmap showing ligand atom interaction frequency with different amino acids, please view on a larger screen