Z50
Summary
| Name: | 3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid |
| Synonyms: | 3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid |
| Formula: | C16 H22 N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 366.501 Da |
| Component type: | PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H22N4O2S2/c1-12-9-20(19-18-12)15-7-13(10-23-4-2-16(21)22)6-14(8-15)11-24-5-3-17/h6-9H,2-5,10-11,17H2,1H3,(H,21,22) |
| InChIKey | InChI | 1.06 | PPTSONMLFVJRDH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2 |
| SMILES | CACTVS | 3.385 | Cc1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cn(nn1)c2cc(cc(c2)CSCCN)CSCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cn(nn1)c2cc(cc(c2)CSCCN)CSCCC(=O)O |
