KEZ
Summary
| Name: | 3-acetylene dicyclotyrosine |
| Formula: | C20 H18 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 350.368 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S})-3-[(3-ethynyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | LIUSUWHATTTWPP-IRXDYDNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C)NC2=O)cc1 |
| SMILES | CACTVS | 3.385 | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O |
