Z9J
Summary
| Name: | 3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid |
| Synonyms: | 3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid |
| Formula: | C13 H19 N O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 285.425 Da |
| Component type: | PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16) |
| InChIKey | InChI | 1.06 | HDBIDFYDMNICRF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCSCc1cccc(CSCCC(O)=O)c1 |
| SMILES | CACTVS | 3.385 | NCCSCc1cccc(CSCCC(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CSCCN)CSCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CSCCN)CSCCC(=O)O |
