K5Q
Summary
| Name: | (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C22 H19 N O7 |
| Formal charge: | 0 |
| Formula weight: | 409.389 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)\C=C4/c3ccccc3CC4=N\O |
| InChI | InChI | 1.03 | InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | ATOXVCQZZLATRT-WKXZFCCTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O\N=C\1Cc2ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O |
| SMILES | CACTVS | 3.385 | ON=C1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)CC(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
