5EQ
Summary
| Name: | (2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid |
| Formula: | C12 H9 N O4 |
| Formal charge: | 0 |
| Formula weight: | 231.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-(1H-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc2nccc2cc1C([C@H]=C(C(=O)O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H9NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,13,15H,(H,16,17)/b11-6- |
| InChIKey | InChI | 1.03 | RXKHOPODWJSWRS-WDZFZDKYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C(O)=C\C(=O)c1ccc2[nH]ccc2c1 |
| SMILES | CACTVS | 3.385 | OC(=O)C(O)=CC(=O)c1ccc2[nH]ccc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc[nH]2)cc1C(=O)C=C(C(=O)O)O |
