Structure 2 Sequence Report

Structure-to-Sequence (s2s) is a computing process based on RDkit and the characteristics of cyclic peptide sequences, which can convert cyclic peptide SMILES into sequence information. This process mainly relies on the completeness of the monomer reference library. You can access our default monomer reference library through download link. The details of s2s are available on dfwlab/cyclicpepedia on Github. And you can use this tool online on the cyclicpepedia.

Version : 1.0.1 (2023-12-26)

Load SMILES :

SMILES : CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C(C)C)C(=O)N2

SMILES is corrected!

Identify peptide skeleton and renumber atoms

Identify amino acid units

Obtain complete amino acid structures

Identify amino acids based on the monomer reference library

Number of chain(s) identified from the structure: 1

> Chain 1 :

Amino acid sequence : Lys--Trp--Cys(1)--Phe--Orn--Val--Cys(2)--Tyr--Orn--Gly--Ile--Cys(2)--Tyr--Orn--Orn--Cys(1)--Put

Matched amino acid from monomer reference library