KEW
Summary
| Name: | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
| Formula: | C18 H17 Cl N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 360.792 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | DPXFBAHRLYLKSZ-GJZGRUSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Cl)c3)NC2=O)cc1 |
| SMILES | CACTVS | 3.385 | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Cl)c3)NC2=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)Cl)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)Cl)O)O |
