UN7
Summary
| Name: | 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID |
| Formula: | C21 H23 N3 O7 S |
| Formal charge: | 0 |
| Formula weight: | 461.488 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-propyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1cc(ccc1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O |
| SMILES | CACTVS | 3.341 | CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)C(=O)O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CNC(=O)C1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)C(=O)O)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | AQIMGTQPGXDDPP-SFHVURJKSA-N |
