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Pam2CSK4   Click here for help

GtoPdb Ligand ID: 8560

Immunopharmacology Ligand
Compound class: Peptide
Comment: TLR2/6 agonist; induces TNFα production.
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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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 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CCCCN)CCCCN)CCCCN)CO)N
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)CCCCN)CCCCN)CO)N
InChI InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51?,52-,53-,54-,55-,56-,57-/m0/s1
InChI Key LJUIOEFZFQRWJG-KKIBDXJDSA-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 Peptide
IUPAC Name Click here for help
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
Database Links Click here for help
CAS Registry No. 868247-72-7 (source: Scifinder)
ChEBI CHEBI:46889
GtoPdb PubChem SID 252166761
PubChem CID 9989023
Search Google for chemical match using the InChIKey LJUIOEFZFQRWJG-KKIBDXJDSA-N
Search Google for chemicals with the same backbone LJUIOEFZFQRWJG
UniChem Compound Search for chemical match using the InChIKey LJUIOEFZFQRWJG-KKIBDXJDSA-N
UniChem Connectivity Search for chemical match using the InChIKey LJUIOEFZFQRWJG-KKIBDXJDSA-N