A1ID2
~{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
| Created: | 2024-06-13 |
| Last modified: | 2025-01-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 55 |
| Chiral Atom Count | 3 |
| Bond Count | 59 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | ~{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 |
| Molecular Weight | 449.522 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[CH]2N1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5 |
| Canonical SMILES | CACTVS | 3.385 | O=C1N[C@H]2CS[C@@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[C@H]2N1 |
| Canonical SMILES | 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 |
| 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 |
Related Resource References
| Resource Name | Reference |
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| PubChem | 172640724 |
