QQR
Summary
| Name: | (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C20 H20 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 396.397 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[6-(cyclopropylcarbamoylamino)pyridin-3-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(Nc1ccc(cn1)C(=O)NC1c2cccc(O)c2CC1C(=O)O)NC1CC1 |
| InChI | InChI | 1.03 | InChI=1S/C20H20N4O5/c25-15-3-1-2-12-13(15)8-14(19(27)28)17(12)24-18(26)10-4-7-16(21-9-10)23-20(29)22-11-5-6-11/h1-4,7,9,11,14,17,25H,5-6,8H2,(H,24,26)(H,27,28)(H2,21,22,23,29)/t14-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | GOCJXWMVGSTUHD-WMLDXEAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O |
