OI9
Summary
| Name: | Streptothricin F |
| Formula: | C19 H34 N8 O8 |
| Formal charge: | 0 |
| Formula weight: | 502.522 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-O-carbamoyl-2-deoxy-2-[(3S)-3,6-diaminohexanamido]-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-beta-D-gulopyranosylamine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-1,3~{a},5,6,7,7~{a}-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3~{S})-3,6-bis(azanyl)hexanoyl]amino]-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O |
| InChI | InChI | 1.03 | InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | NRAUADCLPJTGSF-VLSXYIQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O |
| SMILES | CACTVS | 3.385 | NCCC[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](O)CNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCN)N)O |
