UAM
Summary
| Name: | Amicoumacin A |
| Formula: | C20 H29 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 423.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3S,4S)-4-amino-2,3-dihydroxy-N~1~-{(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}hexanediamide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2S,3S,4S)-4-azanyl-N-[(1S)-3-methyl-1-[(3S)-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-3-yl]butyl]-2,3-bis(oxidanyl)hexanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(cccc1O)C2)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/t11-,12-,14-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | DCPWYLSPIAHJFU-YKRRISCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](O)[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C(=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N)N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)NC(=O)C(C(C(CC(=O)N)N)O)O |
