VDW
Summary
| Name: | [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium |
| Formula: | C10 H18 N3 O6 S |
| Formal charge: | 1 |
| Formula weight: | 308.331 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1 |
| InChIKey | InChI | 1.03 | RWSXRVCMGQZWBV-WDSKDSINSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+] |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+] |
