H63 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 H63

(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

Created:	2020-11-17
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where H63 is covalently linked to polymer or other heterogen groups

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	58
Chiral Atom Count	3
Bond Count	59
Aromatic Bond Count	6

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
Formula	C22 H29 N3 O4
Molecular Weight	399.483
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2
Canonical SMILES	CACTVS	3.385	CCCC[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2
InChI	InChI	1.03	InChI=1S/C22H29N3O4/c1-2-3-9-19(25-20(27)11-10-16-7-5-4-6-8-16)22(29)24-18(15-26)14-17-12-13-23-21(17)28/h4-8,10-11,15,17-19H,2-3,9,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,27)/b11-10+/t17-,18-,19-/m0/s1
InChIKey	InChI	1.03	GJOOPPJNXSQMMK-BMBPZZTMSA-N

Related Resource References

Resource Name	Reference
PubChem	157049310

• 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.