Common name
(2R,3R)-2,3-dihydroxybutanal
IUPAC name
(2R,3R)-2,3-dihydroxybutanal
SMILES
O=CC(C(O)C)O
Common name
(2R,3R)-2,3-dihydroxybutanal
IUPAC name
(2R,3R)-2,3-dihydroxybutanal
SMILES
O=CC(C(O)C)O
INCHI
InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h2-4,6-7H,1H3/t3-,4+/m1/s1
FORMULA
C4H8O3
Common name
(2R,3R)-2,3-dihydroxybutanal
IUPAC name
(2R,3R)-2,3-dihydroxybutanal
Molecular weight
104.105
clogP
-0.511
clogS
0.909
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total Polar
Surface Area
57.53
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01498 | Plicamycin |
|
Antineoplastic Agents; Protein Synthesis Inhibitors; Nucleic Acid Synthesis Inhibitors; Antibiotics, Antineoplastic; Fluorescent Dyes; Antineoplastic and Immunomodulating Agents; Cytotoxic Antibiotics and Related Substances; | For the treatment of testicular cancer, as well as hypercalcemia and hypercalciuria associated with a variety of advanced forms of cancer. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uat_ligand_3_36.mol2 | 4uat | 1 | -6.16 | C[C@H]([C@H](O)C=O)O | 7 |
| 4uau_ligand_3_36.mol2 | 4uau | 1 | -6.14 | C[C@@H](O)[C@H](O)C=O | 7 |
| 4uat_ligand_4_15.mol2 | 4uat | 0.866667 | -6.46 | C[C@H]([C@H](O)C(=O)C)O | 8 |
| 4uau_ligand_4_15.mol2 | 4uau | 0.866667 | -6.44 | C[C@@H](O)[C@H](O)C(=O)C | 8 |
| 1m5w_ligand_3_0.mol2 | 1m5w | 0.866667 | -6.14 | [C@@H](O)(C)[C@@H](C(=O)C)O | 8 |
| 4uat_ligand_3_6.mol2 | 4uat | 0.857143 | -6.01 | [C@H](O)(CO)C(=O)C | 7 |
| 4uau_ligand_3_6.mol2 | 4uau | 0.857143 | -6.00 | C(O)[C@H](O)C(=O)C | 7 |
| 1m5w_ligand_2_0.mol2 | 1m5w | 0.857143 | -5.75 | C(O)[C@@H](C(=O)C)O | 7 |
| 2vvp_ligand_1_1.mol2 | 2vvp | 0.846154 | -5.89 | [C@H](O)(C=O)CO | 6 |
122 ,
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