A1AMI
(4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one
| Created: | 2024-04-11 |
| Last modified: | 2024-05-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 47 |
| Chiral Atom Count | 2 |
| Bond Count | 50 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{S})-2-methyl-1-[(4~{S})-4-oxidanylidene-2,3-dihydro-1,4$l^{4}-benzoxathiin-6-yl]propyl]-6,7-dihydro-5~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula | C18 H22 N4 O2 S |
| Molecular Weight | 358.458 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2NCCc12)c3ccc4OCC[S](=O)c4c3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4 |
| Canonical SMILES | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)[S@@](=O)CCO2)Nc3c4c(ncn3)NCC4 |
| InChI | InChI | 1.06 | InChI=1S/C18H22N4O2S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)25(23)8-7-24-14/h3-4,9-11,16H,5-8H2,1-2H3,(H2,19,20,21,22)/t16?,25-/m0/s1 |
| InChIKey | InChI | 1.06 | FJVNBBKEGGOLRS-JIKORUOASA-N |
