QW3
Summary
| Name: | (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C21 H21 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 411.408 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-1-[4-(cyclopropylcarbamamido)-2-hydroxybenzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-1-[[4-(cyclopropylcarbamoylamino)-2-oxidanyl-phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC1)Nc1ccc(c(O)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O6/c25-16-3-1-2-12-14(16)9-15(20(28)29)18(12)24-19(27)13-7-6-11(8-17(13)26)23-21(30)22-10-4-5-10/h1-3,6-8,10,15,18,25-26H,4-5,9H2,(H,24,27)(H,28,29)(H2,22,23,30)/t15-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | WXQXNCDNVPQRNY-QAPCUYQASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3O)NC(=O)NC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3O)NC(=O)NC4CC4)C(=O)O |
