CB8 Ligand Summary Page - RCSB PDB

Warning You are using a web browser that we do not support. Our website will not work properly. Please update to a newer version or download a new web browser, such as Chrome or Firefox. HelpContact usToggle navigationRCSB PDB

• Deposit

  Prepare Data

  • PDBx/mmCIF file
  • pdb_extract
  • SF-Tool
  • Ligand Expo
  • MAXIT

  Validate Data

  • Validation Server
  • Validation API
  • Information for Journals
  • Validation Task Forces

  Deposit Data

  • wwPDB OneDep System
  • PDB-IHM

  Help and Resources

  • Deposit FAQ
  • Validation FAQ
  • Tutorials
  • Annotation Policies
  • Processing Procedures
  • PDBx/mmCIF Dictionary
  • PDBx/mmCIF User Guide
  • Chemical Component Dictionary
  • Biologically Interesting Molecule Reference Dictionary (BIRD)
  • BioSync/Beamlines/Facilities
  • Related Tools
• Search
  • Advanced Search
  • Sequence Similarity Search
  • 3D Similarity Search
  • Chemical Similarity Search
  • Browse by Annotations
  • New Entries
  • Unreleased Entries
  • PDB Statistics
• Visualize
  • Mol* (MolStar)
  • Sequence Annotations Viewer
  • Genome View
• Analyze
  • Pairwise Structure Alignment
  • Symmetry Resources in the PDB
  • Structure Quality
  • Grouping Structures
  • PDB Citation MeSH Network Explorer
  • PDB Statistics
  • EPPIC Biological Assemblies
  • External Data and Resources
  • Integrated Resources
  • Additional Resources
• Download
  • Coordinates and Experimental Data
  • Sequences
  • Ligands
  • File Download Services
  • Web APIs
• Learn

  

  • Training Courses
  • Guide to PDB Data
  • Molecule of the Month
  • Educational Resources
  • Curricula
  • Browse
  • News
  • SciArt Galleries
  • Irving Geis
  • David Goodsell
• About
  • Contact Us
  • About RCSB PDB
  • Vision and Mission
  • Citation, Usage, Privacy Policies, Logo
  • News
  • PDB History
  • PDB50
  • User Community
  • Publications
  • RCSB PDB Advisory Committee
  • Team Members
  • Service Status
• Careers
• COVID-19

247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

• 
• 
• 
• 
• 
• 

 Display Files

• Definition (CIF Format)
• Structure Data File (Ideal SDF)

 Download Files

• Definition (CIF Format)
• Structure Data File (Ideal SDF)

Data API CB8

(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE

Created:	2011-01-21
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where CB8 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	3
Bond Count	52
Aromatic Bond Count	15

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
Systematic Name (OpenEye OEToolkits)	(1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid
Formula	C21 H20 O6 S2
Molecular Weight	432.51
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4
SMILES	OpenEye OEToolkits	1.6.1	c1ccc2c(c1)cc(s2)COC3=C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4
Canonical SMILES	CACTVS	3.352	O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4sccc4
Canonical SMILES	OpenEye OEToolkits	1.6.1	c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)(C(=O)O)O)Cc4cccs4
InChI	InChI	1.03	InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1
InChIKey	InChI	1.03	ILDPLWRWUROBLZ-PLMTUMEDSA-N

Related Resource References

Resource Name	Reference
PubChem	53313338
ChEMBL	CHEMBL1852419

• About
• About Us
• Citing Us
• Publications
• Team
• Careers
• Usage & Privacy

• Support
• Contact Us
• Help
• Website FAQ
• Glossary
• Service Status

• RCSB PDB is hosted by
• 

• RCSB PDB is a member of
• 
• RCSB Partners
• Nucleic Acid Knowledgebase

• wwPDB Partners
• RCSB PDB
• PDBe
• PDBj
• BMRB
• EMDB

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.