DN1
Summary
| Name: | 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARB ONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID |
| Synonyms: | PEPTIDOMIMETIC INHIBITOR |
| Formula: | C26 H31 F2 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 567.602 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{[N-({(2S)-2-[(2-carboxythiophen-3-yl)methyl]-2,3-dihydro-1H-indol-2-yl}carbonyl)-D-leucyl]amino}-3,4,5-trideoxy-5,5-difluoro-D-erythro-pentonic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[[(2S)-2-[[1-[[(2R,3R)-5,5-difluoro-1,2-dihydroxy-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamoyl]-1,3-dihydroindol-2-yl]methyl]thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O)C(NC(=O)C(NC(=O)C2(Nc1ccccc1C2)Cc3c(scc3)C(=O)O)CC(C)C)CC(F)F |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H](NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[C@H](CC(F)F)[C@@H](O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)[C]1(Cc2ccccc2N1)Cc3ccsc3C(O)=O)C(=O)N[CH](CC(F)F)[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)N[C@H](CC(F)F)[C@H](C(=O)O)O)NC(=O)[C@]1(Cc2ccccc2N1)Cc3ccsc3C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NC(CC(F)F)C(C(=O)O)O)NC(=O)C1(Cc2ccccc2N1)Cc3ccsc3C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H31F2N3O7S/c1-13(2)9-18(22(33)29-17(10-19(27)28)20(32)23(34)35)30-25(38)26(11-14-5-3-4-6-16(14)31-26)12-15-7-8-39-21(15)24(36)37/h3-8,13,17-20,31-32H,9-12H2,1-2H3,(H,29,33)(H,30,38)(H,34,35)(H,36,37)/t17-,18-,20-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | BEFPIHVRQQQFFB-DUFVWYDBSA-N |
