H2V
Summary
| Name: | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate |
| Synonyms: | S-glycyl-4'-phosphopantetheine |
| Formula: | C13 H26 N3 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 415.4 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate |
| OpenEye OEToolkits | 1.7.6 | S-[2-[3-[(3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl)amino]propanoylamino]ethyl] 2-azanylethanethioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN |
| InChI | InChI | 1.03 | InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | CGYKHWUDQZHKBD-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN |
| SMILES | CACTVS | 3.370 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O |
