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多肽序列转成SMILES

将多肽序列转成SMILES格式。

1. 输入多肽序列:

长度: 0

2. 选择约束类型:



关于PepSMI工具

使用说明: 本工具支持使用单字母代码（ACDEFGHIKLMNPQRSTVWY）输入标准氨基酸。序列区分大小写：大写字母表示L型氨基酸，小写字母表示D型氨基酸。特殊氨基酸请使用上方“搜索并添加氨基酸”字段查找后添加至序列。当前工具支持超过440种特殊残基。

特殊氨基酸检索: 若需添加标准20种之外的特殊氨基酸，请在“搜索并添加氨基酸”字段输入至少3个字符进行名称或代码检索。从下拉列表中选择目标氨基酸，点击“添加至序列”即可将其插入肽序列。特殊氨基酸将以花括号格式显示 (例如羟脯氨酸表示为{Hyp}).

关于SMILES: SMILES（简化分子输入行输入系统）是一种标准化化学符号系统，通过文本字符串表示分子结构。这种机器可读格式编码了分子的完整结构信息，包括所有原子、键和立体化学信息。SMILES字符串作为通用分子标识符，实现了不同化学软件与数据库间的无缝数据交换。其在计算化学、分子建模及药物研发领域至关重要——可自动转换为二维结构、三维构象，并用于化学数据库间的相似性搜索、性质预测及虚拟筛选。

可以用我们的SMILES转成3D结构模型工具将SMILES转成3D结构模型

引用PepSMI的文献

  • Shams R, Ito Y, Miyatake H. Development of an RHEB-Targeting Peptide To Inhibit mTORC1 Kinase Activity. ACS Omega. 2022 Jun 24;7(27):23479-23486. doi: 10.1021/acsomega.2c01865. PMID: 35847293; PMCID: PMC9280966.
  • Zhang J, Liang L, Shan Y, Zhou X, Sun B, Liu Y, Zhang Y. Antihypertensive Effect, ACE Inhibitory Activity, and Stability of Umami Peptides from Yeast Extract. J Agric Food Chem. 2023 Oct 9. doi: 10.1021/acs.jafc.3c04819. Epub ahead of print. PMID: 37812565.
  • Wang F, Sangfuang N, McCoubrey LE, Yadav V, Elbadawi M, Orlu M, Gaisford S, Basit AW. Advancing oral delivery of biologics: Machine learning predicts peptide stability in the gastrointestinal tract. Int J Pharm. 2023 Mar 5;634:122643. doi: 10.1016/j.ijpharm.2023.122643. Epub 2023 Jan 25. PMID: 36709014.
  • Wong FC, Ong JH, Kumar DT, Chai TT. In Silico Identification of Multi-target Anti-SARS-CoV-2 Peptides from Quinoa Seed Proteins. Int J Pept Res Ther. 2021;27(3):1837-1847. doi: 10.1007/s10989-021-10214-y. Epub 2021 Apr 9. PMID: 33867899; PMCID: PMC8034280.
  • Suo SK, Zheng SL, Chi CF, Luo HY, Wang B. Novel angiotensin-converting enzyme inhibitory peptides from tuna byproducts-milts: Preparation, characterization, molecular docking study, and antioxidant function on H2O2-damaged human umbilical vein endothelial cells. Front Nutr. 2022 Jul 22;9:957778. doi: 10.3389/fnut.2022.957778. PMID: 35938100; PMCID: PMC9355146.
  • Suo SK, Zhao YQ, Wang YM, Pan XY, Chi CF, Wang B. Seventeen novel angiotensin converting enzyme (ACE) inhibitory peptides from the protein hydrolysate of Mytilus edulis: isolation, identification, molecular docking study, and protective function on HUVECs. Food Funct. 2022 Jul 18;13(14):7831-7846. doi: 10.1039/d2fo00275b. PMID: 35770686.
  • Roque-Borda CA, Saraiva MMS, Macedo Junior WD, Márquez Montesinos JCE, Meneguin AB, Toledo Borges AB, Crusca Junior E, Garrido SS, de Almeida AM, Marchetto R, Chorilli M, Berchieri Junior A, Teixeira SR, Pavan FR, Vicente EF. Chitosan and HPMCAS double-coating as protective systems for alginate microparticles loaded with Ctx(Ile21)-Ha antimicrobial peptide to prevent intestinal infections. Biomaterials. 2023 Feb;293:121978. doi: 10.1016/j.biomaterials.2022.121978. Epub 2022 Dec 22. PMID: 36580719.
  • Zheng SL, Luo QB, Suo SK, Zhao YQ, Chi CF, Wang B. Preparation, Identification, Molecular Docking Study and Protective Function on HUVECs of Novel ACE Inhibitory Peptides from Protein Hydrolysate of Skipjack Tuna Muscle. Mar Drugs. 2022 Feb 27;20(3):176. doi: 10.3390/md20030176. PMID: 35323475; PMCID: PMC8954214.
  • Widyawati T, Yusoff NA, Bello I, Asmawi MZ, Ahmad M. Bioactivity-Guided Fractionation and Identification of Antidiabetic Compound of Syzygium polyanthum (Wight.)'s Leaf Extract in Streptozotocin-Induced Diabetic Rat Model. Molecules. 2022 Oct 12;27(20):6814. doi: 10.3390/molecules27206814. PMID: 36296407; PMCID: PMC9609764.
  • Cao X, Guo Y, Feng Y, Liu X, Yao F, Chen T, Tian L, Kang X. Recognition Receptor for Methylated Arginine at the Single Molecular Level. Anal Chem. 2023 May 2;95(17):6989-6995. doi: 10.1021/acs.analchem.3c00406. Epub 2023 Apr 21. PMID: 37083370.
  • Zhang J, Liang L, Shan Y, Zhou X, Sun B, Liu Y, Zhang Y. Antihypertensive Effect, ACE Inhibitory Activity, and Stability of Umami Peptides from Yeast Extract. J Agric Food Chem. 2023 Oct 9. doi: 10.1021/acs.jafc.3c04819. Epub ahead of print. PMID: 37812565.
  • Roque-Borda CA, Saraiva MMS, Macedo Junior WD, Márquez Montesinos JCE, Meneguin AB, Toledo Borges AB, Crusca Junior E, Garrido SS, de Almeida AM, Marchetto R, Chorilli M, Berchieri Junior A, Teixeira SR, Pavan FR, Vicente EF. Chitosan and HPMCAS double-coating as protective systems for alginate microparticles loaded with Ctx(Ile21)-Ha antimicrobial peptide to prevent intestinal infections. Biomaterials. 2023 Feb;293:121978. doi: 10.1016/j.biomaterials.2022.121978. Epub 2022 Dec 22. PMID: 36580719.
  • Wang F, Sangfuang N, McCoubrey LE, Yadav V, Elbadawi M, Orlu M, Gaisford S, Basit AW. Advancing oral delivery of biologics: Machine learning predicts peptide stability in the gastrointestinal tract. Int J Pharm. 2023 Mar 5;634:122643. doi: 10.1016/j.ijpharm.2023.122643. Epub 2023 Jan 25. PMID: 36709014.
  • Muthusamy K, Ramasamy G, Ravikumar C, Natesan S, Muthurajan R, Uthandi S, Kalyanasundaram K, Tiwari V. Exploring bixin from Bixa orellana L. seeds: quantification and in silico insights into its anti-cancer potential. J Biomol Struct Dyn. 2023 Oct 14:1-15. doi: 10.1080/07391102.2023.2268202. Epub ahead of print. PMID: 37837422.
  • Ella Mae Gamba, Lawrence Yves Uy, and Mary Ann Torio. Angiotensin I-Converting Enzyme Inhibitory and Antioxidative Activities of the Bioactive Peptides in the Crude Salt-Soluble Protein Hydrolysates of Pili Nut (Canarium ovatum Engl.) cv. Mayon Kernel. PHILIPP AGRIC SCIENTIST. 2023 Jun; Vol. 106 No. 2, 166-174; ISSN 0031-7454.