A1A7S
Summary
| Name: | S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate |
| Formula: | C18 H27 N2 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 478.454 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 2-hydroxybenzene-1-carbothioate |
| OpenEye OEToolkits | 3.1.0.0 | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 2-oxidanylbenzenecarbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H27N2O9PS/c1-18(2,11-29-30(26,27)28)15(23)16(24)20-8-7-14(22)19-9-10-31-17(25)12-5-3-4-6-13(12)21/h3-6,15,21,23H,7-11H2,1-2H3,(H,19,22)(H,20,24)(H2,26,27,28)/t15-/m0/s1 |
| InChIKey | InChI | 1.06 | YRBIVPNDRWEBFM-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O |
