3V6
Summary
| Name: | Bactobolin A |
| Formula: | C15 H22 Cl2 N2 O5 |
| Formal charge: | 0 |
| Formula weight: | 381.252 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S,4R,4aR,5S,6R)-3-(dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-N-[(3S,4R,4aR,5S,6R)-3-[bis(chloranyl)methyl]-3,6-dimethyl-5,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-azanyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2NC(=O)C(N)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C15H22Cl2N2O5/c1-5-4-7(20)8-9(10(5)21)11(19-12(22)6(2)18)15(3,14(16)17)24-13(8)23/h5-6,9-11,14,20-21H,4,18H2,1-3H3,(H,19,22)/t5-,6+,9+,10+,11-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | RREHSYIRMHYJHY-RQGKCFPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C@H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)N[CH]1[CH]2[CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)N)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C(C)N)O |
