PI3
Summary
| Name: | 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPYL-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIENE-6,9-DIONE |
| Synonyms: | MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3 |
| Formula: | C24 H39 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 433.584 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (8S,11S)-11-{(1R)-1-hydroxy-2-[(3-methylbutyl)amino]ethyl}-8-(1-methylethyl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-triene-6,9-dione |
| OpenEye OEToolkits | 1.5.0 | (3S,6S)-3-[(1R)-1-hydroxy-2-(3-methylbutylamino)ethyl]-6-propan-2-yl-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-triene-5,8-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(C(O)CNCCC(C)C)Cc2ccc(OCCCC(=O)NC1C(C)C)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)CCNC[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2 |
| SMILES | CACTVS | 3.341 | CC(C)CCNC[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](C(C)C)C(=O)N1)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CCNC[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)C(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CCNCC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)C(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H39N3O4/c1-16(2)11-12-25-15-21(28)20-14-18-7-9-19(10-8-18)31-13-5-6-22(29)27-23(17(3)4)24(30)26-20/h7-10,16-17,20-21,23,25,28H,5-6,11-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,21+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | IUDJFSQFSQZRNP-XJUOHMSHSA-N |
