PM4
Summary
| Name: | S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE |
| Formula: | C17 H33 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 440.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxido)phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] hexanethioate |
| OpenEye OEToolkits | 1.5.0 | [(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCC |
| InChI | InChI | 1.03 | InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | RXYQLYCKZTXHTF-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[PH](O)=O |
| SMILES | CACTVS | 3.385 | CCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.5 | CCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)O)O |
