A1EQG
Summary
| Name: | (2~{Z})-2-[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]iminopentanedioic acid |
| Formula: | C16 H16 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 332.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{Z})-2-[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]iminopentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H16N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,13,17H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/b18-12-/t13-/m0/s1 |
| InChIKey | InChI | 1.06 | PLXJOHPNMLSFRC-CYUIRQCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCC(=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCC(=N[CH](Cc1c[nH]c2ccccc12)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)/N=C(/CCC(=O)O)\C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N=C(CCC(=O)O)C(=O)O |
