ABB
Summary
| Name: | (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE |
| Formula: | C20 H26 N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 446.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4R)-1-acetyl-N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxo-pentan-2-yl]-1-ethanoyl-4-hydroxy-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2 |
| SMILES | CACTVS | 3.341 | CC(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)C(=O)c2sc3ccccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)N1CC(CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O |
| InChI | InChI | 1.03 | InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | VXDAVYUFYPFGDX-SNPRPXQTSA-N |
