QR6
Summary
| Name: | (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C21 H20 Cl N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 429.854 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[2-chloranyl-4-(cyclopropylcarbamoylamino)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(Cl)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H20ClN3O5/c22-16-8-11(24-21(30)23-10-4-5-10)6-7-13(16)19(27)25-18-12-2-1-3-17(26)14(12)9-15(18)20(28)29/h1-3,6-8,10,15,18,26H,4-5,9H2,(H,25,27)(H,28,29)(H2,23,24,30)/t15-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | DCWUYIIPJAIWML-MAUKXSAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3Cl |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)C(=O)O |
