4HH
Summary
| Name: | 4'-phosphopanthetheine-serine |
| Synonyms: | O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine |
| Formula: | C14 H28 N3 O9 P S |
| Formal charge: | 0 |
| Formula weight: | 445.426 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-3-[[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidanyl-phosphoryl]oxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)COP(O)(=O)OCC(C)(C(C(=O)NCCC(=O)NCCS)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H28N3O9PS/c1-14(2,8-26-27(23,24)25-7-9(15)13(21)22)11(19)12(20)17-4-3-10(18)16-5-6-28/h9,11,19,28H,3-8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)(H,23,24)/t9-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | JVRAFVIBQUUZKZ-ONGXEEELSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCS)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCS)O |
