PMN
Summary
| Name: | PLATENSIMYCIN |
| Formula: | C24 H27 N O7 |
| Formal charge: | 0 |
| Formula weight: | 441.474 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC53CC2(OC(CC2C3)C45)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4 |
| SMILES | CACTVS | 3.341 | C[C]12C[C]34C[CH]1C[CH](O2)[CH]3[C](C)(CCC(=O)Nc5c(O)ccc(C(O)=O)c5O)C(=O)C=C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)Nc5c(ccc(c5O)C(=O)O)O)O2 |
| InChI | InChI | 1.03 | InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | CSOMAHTTWTVBFL-OFBLZTNGSA-N |
