PN2
Summary
| Name: | 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE |
| Synonyms: | 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID |
| Formula: | C14 H26 N3 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 427.41 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~3~-[(2R)-4-{[(S)-[(2-amino-3-oxoprop-2-en-1-yl)oxy](hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2-amino-3-oxo-prop-2-enyl) [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(=C=O)/N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CO[P@@](O)(=O)OCC(N)=C=O)[C@@H](O)C(=O)NCCC(=O)NCCS |
| SMILES | CACTVS | 3.341 | CC(C)(CO[P](O)(=O)OCC(N)=C=O)[CH](O)C(=O)NCCC(=O)NCCS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CO[P@](=O)(O)OCC(=C=O)N)[C@H](C(=O)NCCC(=O)NCCS)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(COP(=O)(O)OCC(=C=O)N)C(C(=O)NCCC(=O)NCCS)O |
| InChI | InChI | 1.03 | InChI=1S/C14H26N3O8PS/c1-14(2,9-25-26(22,23)24-8-10(15)7-18)12(20)13(21)17-4-3-11(19)16-5-6-27/h12,20,27H,3-6,8-9,15H2,1-2H3,(H,16,19)(H,17,21)(H,22,23)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | ZGRYNLLRYMHWCW-LBPRGKRZSA-N |
