UNK
UNKNOWN
| Created: | 1999-07-08 |
| Last modified: | 2023-11-03 |
UNK is the code for unknown amino acids only. For example, a poly-ALA or poly-GLY chain would be processed as poly-UNK, if the author does not know how the coordinates align with the sequence and the residue numbering is arbitrary.
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 16 |
| Chiral Atom Count | 1 |
| Bond Count | 15 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
|---|---|
| Name | UNKNOWN |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-aminobutanoic acid |
| Formula | C4 H9 N O2 |
| Molecular Weight | 103.12 |
| Type | L-PEPTIDE LINKING |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CC |
| SMILES | CACTVS | 3.341 | CC[CH](N)C(O)=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(=O)O)N |
| Canonical SMILES | CACTVS | 3.341 | CC[C@H](N)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 |
| InChIKey | InChI | 1.03 | QWCKQJZIFLGMSD-VKHMYHEASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 80283, 6971252 |
| ChEMBL | CHEMBL1230782 |
| ChEBI | CHEBI:35619, CHEBI:74359 |
| CCDC/CSD | KENDUC, TANCAO, GEJLEN, IFALEG, FITJAT, ZAPCOK, BERQAQ, DLABUT12, HOSMOS, ABUBTE, POVYEF, GEJCAA, BERNAN, HOSLOR, VEDZUC01 |
| COD | 7205608 |
