VDW
[(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
| Created: | 2021-05-07 |
| Last modified: | 2021-05-26 |
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Chemical Details | |
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| Formal Charge | 1 |
| Atom Count | 38 |
| Chiral Atom Count | 2 |
| Bond Count | 37 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | [(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 |
| Molecular Weight | 308.331 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)[NH3+] |
| Canonical SMILES | CACTVS | 3.385 | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)[NH3+] |
| 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 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 87774813, 446684, 444462 |
