A1L46
Summary
| Name: | (1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic 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 | (1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1 |
| InChIKey | InChI | 1.06 | ZSFFNSLTDHOYOC-ZBEGNZNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[C]1(N[CH](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3c([nH]2)[C@@](N[C@@H](C3)C(=O)O)(CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)(CCC(=O)O)C(=O)O |
