C7M 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

247,287Structures 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 C7M

(2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM

Created:	2005-12-08
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where C7M 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	1
Atom Count	67
Chiral Atom Count	2
Bond Count	70
Aromatic Bond Count	18

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM
Synonyms	INHIBITOR OF THROMBIN
Systematic Name (OpenEye OEToolkits)	[5-chloro-2-(2,3-dihydro-1,2,3,4-tetrazol-1-yl)phenyl]methyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenyl-butan-2-yl]azanium
Formula	C25 H30 Cl N6 O4 S
Molecular Weight	546.061
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(OC)cc1)NCC(O)C(Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4C=NNN4
SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)NC[CH](O)[CH](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)S(=O)(=O)NCC(C(Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)S(=O)(=O)NC[C@H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=NNN4)Cl)O
InChI	InChI	1.03	InChI=1S/C25H29ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29-31,33H,13,15-16H2,1H3/p+1/t23-,25+/m0/s1
InChIKey	InChI	1.03	LMFQPEFBZUDVPR-UKILVPOCSA-O

Related Resource References

Resource Name	Reference
PubChem	10062708

• 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.