RZD
Summary
| Name: | (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate |
| Formula: | C20 H29 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 452.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.0 | [(2R)-2-acetamido-3-[(1S,2S)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-1-yl]propyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(NC(=O)C)CN3C(C(=O)NCCc2c1ccccc1nc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](CO[P](O)(O)=O)CN1CCC[C@H]1C(=O)NCCc2c[nH]c3ccccc23 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](CO[P](O)(O)=O)CN1CCC[CH]1C(=O)NCCc2c[nH]c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)N[C@H](C[N@@]1CCC[C@H]1C(=O)NCCc2c[nH]c3c2cccc3)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)NC(CN1CCCC1C(=O)NCCc2c[nH]c3c2cccc3)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H29N4O6P/c1-14(25)23-16(13-30-31(27,28)29)12-24-10-4-7-19(24)20(26)21-9-8-15-11-22-18-6-3-2-5-17(15)18/h2-3,5-6,11,16,19,22H,4,7-10,12-13H2,1H3,(H,21,26)(H,23,25)(H2,27,28,29)/t16-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | FDBFLFSQEGXOJR-APWZRJJASA-N |
