A1ID2
Summary
| Name: | ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide |
| Formula: | C24 H23 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 449.522 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H23N3O4S/c28-21-14-5-1-2-6-15(14)22(29)17-11-13(8-9-16(17)21)23(30)25-10-4-3-7-19-20-18(12-32-19)26-24(31)27-20/h1-2,5-6,8-9,11,18-20H,3-4,7,10,12H2,(H,25,30)(H2,26,27,31)/t18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | ISFDLFAYCAKKAR-UFYCRDLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N[C@H]2CS[C@@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[C@H]2N1 |
| SMILES | CACTVS | 3.385 | O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[CH]2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5 |
