JN3

Drug-like

CHENODEOXYCHOLIC ACID

Description

Synonyms
CDCA, Chenix, Chenodiol, Chenic acid, Chenocholic acid, Chen...Show more
Formula
C24 H40 O4
IUPAC InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-2...Show more
IUPAC InChIKey
RUDATBOHQWOJDD-BSWAIDMHSA-N
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](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.

Physicochemical properties

Molecular properties
Molecular weight
Total mass of the molecule in Daltons
392.3 Da
Labute accessible surface area
Accessible surface area according to the Labute's definition
226.1 Å 2
Heavy atoms
Number of non-hydrogen atoms
28
Heteroatoms
Number of non-oxygen and non-carbon atoms
4
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
108.6
Wildman-Crippen Log P
Octanol/Water partition coefficient predicted using Wildman-Crippen method
4.5
Conformational properties
Rotatable bonds
Number of single bonds, not part of a ring bound to a nonterminal heavy atom
9
Ring properties
Aromatic rings
Number of aromatic rings
0
Rings
Number of rings
4
Aliphatic rings
Number of aliphatic rings
4
Heterocycles
Number or rings with at least two different elements
0
Saturated rings
Number of saturated rings
4
Aromatic heterocycles
Number of aromatic heterocyles
0
Saturated heterocycles
Number of saturated heterocyles
0
Aliphatic heterocycles
Number of aliphatic heterocycles
0
Spiro atoms
Atoms shared between rings that share exactly one atom
0
Bridgehead atoms
Number of atoms shared between rings that share at least two bonds
0
Surface properties
Topological surface area
Topological surface area
77.8
Functional group properties
Hydrogen bond donors
Number of hydrogen bond donors
3
Hydrogen bond acceptors
Number of hydrogen bond acceptors
4
Amide bonds
Number of amide bonds
0
Stereochemical properties
Stereocenters
Number of atoms with four attachments different from each other
10

Bound structures

Found as a bound ligand in 6 distinct proteins and 7 PDB Structures. Group data by:

1 to 6 of 6. Page 1 of 1

Protein name

Fatty acid-binding protein, liver

PDB-KB Proteins

P80226

EC number

---

Ligand annotation

Unannotated

Total structures

2

Protein name

HTH tetR-type domain-containing protein

PDB-KB Proteins

A0A0F6AY66

EC number

---

Ligand annotation

Unannotated

Total structures

1

Protein name

Uncharacterized protein

PDB-KB Proteins

Q87GI3

EC number

---

Ligand annotation

Unannotated

Total structures

1

Protein name

Conjugated bile acid hydrolase

PDB-KB Proteins

A0A805Z5R7

EC number

3.5.1.-, 3.5.1.24, 3.5.1.74

Ligand annotation

Unannotated

Total structures

2

Protein name

Bile acid receptor

PDB-KB Proteins

Q96RI1

EC number

---

Ligand annotation

Drug-like

Total structures

1

Items per page:
1 – 5 of 6

Interaction statistics

Interaction statistics shows the summary of aggregated protein-ligand interaction data of JN3 from 12 ligand instances in 6 PDB structures and 7 PDB chains. The protein-ligand interactions are computed using PDBe Arpeggio
Documentation

Ligand atoms

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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 JN3 molecule

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

Ligand-specific databases