Histovine: A Computationally Designed Synthetic Heptapeptide (HISVAGE)

Histovine: A Synthetic Linear Heptapeptide (HISVAGE) Histovine is a computationally designed synthetic linear heptapeptide composed of seven L-amino acids with the sequence HISVAGE (Histidine–Isoleucine–Serine–Valine–Alanine–Glycine–Glutamic acid). This dataset provides a complete structural and physicochemical characterization of the molecule, including molecular identifiers (SMILES, InChI, InChIKey), predicted properties, and multiple structural representations. The peptide exhibits amphipathic character due to the presence of both hydrophobic (isoleucine, valine, alanine) and polar residues (histidine, serine, glutamic acid). Its behavior is pH-dependent, with an estimated isoelectric point near neutral and a predicted zwitterionic state at physiological pH. Included in this dataset are machine-readable and visualization-ready files to support reproducibility and reuse, including a JSON-formatted chemical record, a 3D structural representation, and an editable molecular structure file. The dataset is intended for use in computational chemistry, molecular modeling, and educational contexts, particularly as a reference example of a short synthetic peptide with mixed polarity. This work represents an in silico–defined molecule and has not been experimentally synthesized or validated.