3QB
Summary
| Name: | LINCOMYCIN |
| Synonyms: | methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside |
| Formula: | C18 H34 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 406.537 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-1-methyl-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-propyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C1OC(SC)C(O)C(O)C1O)C(O)C)C2N(C)CC(CCC)C2 |
| InChI | InChI | 1.03 | InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | OJMMVQQUTAEWLP-KIDUDLJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O |
