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NV-31   Click here for help

GtoPdb Ligand ID: 2375

Compound class: Synthetic organic
Comment: Note that the ChEMBL entry linked to above represents the compound with charges on the sulphur and oxygen atoms.
2D Structure
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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.

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

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). 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.

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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 56.51
Molecular weight 190.1
XLogP 0.45
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CC(C1(O)CCS(=O)CC1)(C)C
Isomeric SMILES CC(C1(O)CCS(=O)CC1)(C)C
InChI InChI=1S/C9H18O2S/c1-8(2,3)9(10)4-6-12(11)7-5-9/h10H,4-7H2,1-3H3
InChI Key BKPWCHDEUGQJRG-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-tert-butyl-1-oxothian-4-ol
Database Links Click here for help
CAS Registry No. 335259-33-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1092620
GtoPdb PubChem SID 135650750
PubChem CID 10198012
Search Google for chemical match using the InChIKey BKPWCHDEUGQJRG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BKPWCHDEUGQJRG
UniChem Compound Search for chemical match using the InChIKey BKPWCHDEUGQJRG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BKPWCHDEUGQJRG-UHFFFAOYSA-N