4EM
Summary
| Name: | (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate |
| Formula: | C16 H27 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 434.381 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(1H-pyrrol-2-ylcarbonyl)amino]ethyl}amino)propyl]amino}butyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(1H-pyrrol-2-ylcarbonylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(OCC(C(C(NCCC(=O)NCCNC(=O)c1cccn1)=O)O)(C)C)(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H27N4O8P/c1-16(2,10-28-29(25,26)27)13(22)15(24)19-7-5-12(21)18-8-9-20-14(23)11-4-3-6-17-11/h3-4,6,13,17,22H,5,7-10H2,1-2H3,(H,18,21)(H,19,24)(H,20,23)(H2,25,26,27)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | ZAIDVOYGNFDUKJ-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1 |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)c1[nH]ccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)c1ccc[nH]1)O |
