VMD
Summary
| Name: | 4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide |
| Formula: | C20 H32 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 468.57 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H32N6O5S/c1-14-19(31-20(2,3)30-14)18(27)12-22-9-4-10-26-13-16(24-25-26)11-23-15-5-7-17(8-6-15)32(21,28)29/h5-8,13-14,18-19,22-23,27H,4,9-12H2,1-3H3,(H2,21,28,29)/t14-,18-,19-/m1/s1 |
| InChIKey | InChI | 1.06 | FIIMEVMRINWZGW-NIKGAXFTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1OC(C)(C)O[C@H]1[C@H](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2 |
| SMILES | CACTVS | 3.385 | C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H](OC(O1)(C)C)[C@@H](CNCCCn2cc(nn2)CNc3ccc(cc3)S(=O)(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(OC(O1)(C)C)C(CNCCCn2cc(nn2)CNc3ccc(cc3)S(=O)(=O)N)O |
