A1H6J
Summary
| Name: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate |
| Synonyms: | Antibiotic 1233A, Bound Form |
| Formula: | C28 H30 Cl N3 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 572.138 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3 |
| InChIKey | InChI | 1.06 | HLMKERMBMTYMMV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES | CACTVS | 3.385 | COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)CN(CCCCCNCc1ccc(c(c1)Cl)c2ccccc2)S(=O)(=O)c3ccc4c(c3)scn4 |
