Molecule Type | amino acid |
Residue Name (RNME) | XF8I |
Formula | C12H16N2O3S |
IUPAC InChI Key | KNPVDQMEHSCAGX-UWVGGRQHSA-N |
IUPAC InChI | InChI=1S/C12H16N2O3S/c13-9(6-8-4-2-1-3-5-8)11(15)14-10(7-18)12(16)17/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1 |
IUPAC Name | (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid |
Common Name | L-Phenylalanyl-L-cysteine |
Canonical SMILES (Daylight) | SC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304184 |
ChemSpider ID | 8531136 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 1 day, 6:49:47 (hh:mm:ss) |
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