S1X
Summary
| Name: | (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| Formula: | C21 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 364.395 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S})-1-[[4-(cyclopropylcarbonylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | YTJWUPQJUKAHJM-ZWKOTPCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O |
