pr1 nanopeptide   Click here for help

GtoPdb Ligand ID: 8263

Compound class: Peptide
Comment: PR1 nanopeptide is is a nonapeptide sequence found in human proteinase 3 (PRTN3) and ELA2 which is expressed as a leukemia-associated antigen [1]. PR1 nanopeptide elicits potent binding to HLA-A2.1.
2D Structure
Click here for help

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.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

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/)

✖
Canonical SMILES OC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C(O)C)C(C)C)CC(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)N)CC(C)C)CCC(=O)N
Isomeric SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChI InChI=1S/C45H79N11O15/c1-19(2)16-27(40(65)52-29(18-31(47)59)41(66)54-34(22(7)8)43(68)56-36(24(11)57)44(69)55-35(23(9)10)45(70)71)51-38(63)26(13-15-32(60)61)49-37(62)25(12-14-30(46)58)50-39(64)28(17-20(3)4)53-42(67)33(48)21(5)6/h19-29,33-36,57H,12-18,48H2,1-11H3,(H2,46,58)(H2,47,59)(H,49,62)(H,50,64)(H,51,63)(H,52,65)(H,53,67)(H,54,66)(H,55,69)(H,56,68)(H,60,61)(H,70,71)/t24-,25+,26+,27+,28+,29+,33+,34+,35+,36+/m1/s1
InChI Key WOACUGNMTZAEJZ-GXLXRQKGSA-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
Database Links Click here for help
GtoPdb PubChem SID 249565942
PubChem CID 11672494
Search Google for chemical match using the InChIKey WOACUGNMTZAEJZ-GXLXRQKGSA-N
Search Google for chemicals with the same backbone WOACUGNMTZAEJZ
UniChem Compound Search for chemical match using the InChIKey WOACUGNMTZAEJZ-GXLXRQKGSA-N
UniChem Connectivity Search for chemical match using the InChIKey WOACUGNMTZAEJZ-GXLXRQKGSA-N