A1EOV
Summary
| Name: | 2-[(3~{a}~{R},6~{a}~{S})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide |
| Formula: | C28 H27 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 525.625 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{a}~{R},6~{a}~{S})-2-methyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H27N7O2S/c1-16-9-30-19(10-29-16)11-31-27(37)24-25(36)20-7-8-23(34-14-17-12-33(2)13-18(17)15-34)32-26(20)35-21-5-3-4-6-22(21)38-28(24)35/h3-10,17-18H,11-15H2,1-2H3,(H,31,37)/t17-,18+ |
| InChIKey | InChI | 1.06 | KJAFGGSRXHIQPT-HDICACEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@H]2CN(C[C@H]2C1)c3ccc4C(=O)C(=C5Sc6ccccc6N5c4n3)C(=O)NCc7cnc(C)cn7 |
| SMILES | CACTVS | 3.385 | CN1C[CH]2CN(C[CH]2C1)c3ccc4C(=O)C(=C5Sc6ccccc6N5c4n3)C(=O)NCc7cnc(C)cn7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6C[C@H]7CN(C[C@H]7C6)C)C2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CC7CN(CC7C6)C)C2=O |
