QWO
Summary
| Name: | (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C22 H20 N4 O5 S |
| Formal charge: | 0 |
| Formula weight: | 452.483 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-{[4-(cyclopropylcarbamamido)-1,3-benzothiazole-7-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[4-(cyclopropylcarbamoylamino)-1,3-benzothiazol-7-yl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(NC(=O)NC2CC2)c2ncsc12 |
| InChI | InChI | 1.03 | InChI=1S/C22H20N4O5S/c27-16-3-1-2-11-13(16)8-14(21(29)30)17(11)26-20(28)12-6-7-15(18-19(12)32-9-23-18)25-22(31)24-10-4-5-10/h1-3,6-7,9-10,14,17,27H,4-5,8H2,(H,26,28)(H,29,30)(H2,24,25,31)/t14-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | HUIMCJCWKPGPKG-WMLDXEAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)c5ncsc35 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)c5ncsc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(c4c3scn4)NC(=O)NC5CC5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(c4c3scn4)NC(=O)NC5CC5)C(=O)O |
