1G9
Summary
| Name: | (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione |
| Formula: | C12 H14 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 234.251 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dione |
| OpenEye OEToolkits | 1.7.6 | (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-methyl-piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)NC1C)Cc2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O3/c1-7-11(16)14-10(12(17)13-7)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6H2,1H3,(H,13,17)(H,14,16)/t7-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | MFUNIDMQFPXVGU-XVKPBYJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
| SMILES | CACTVS | 3.370 | C[CH]1NC(=O)[CH](Cc2ccc(O)cc2)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)N1)Cc2ccc(cc2)O |
