A1BNO
(2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide
| Created: | 2025-01-06 |
| Last modified: | 2025-05-21 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 59 |
| Chiral Atom Count | 1 |
| Bond Count | 63 |
| Aromatic Bond Count | 22 |
Chemical Component Summary | |
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| Name | (2S)-2-{3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}-N-{6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl}propanamide |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-bis(oxidanylidene)purin-7-yl]-~{N}-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]propanamide |
| Formula | C23 H19 F3 N10 O4 |
| Molecular Weight | 556.457 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1nc(CN2C(=O)N(C)c3ncn(C(C)C(=O)Nc4cccc(n4)c4cnc(nc4)C(F)(F)F)c3C2=O)on1 |
| SMILES | CACTVS | 3.385 | C[CH](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1nc(on1)CN2C(=O)c3c(ncn3C(C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@H](n1cnc2N(C)C(=O)N(Cc3onc(C)n3)C(=O)c12)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1nc(on1)CN2C(=O)c3c(ncn3[C@@H](C)C(=O)Nc4cccc(n4)c5cnc(nc5)C(F)(F)F)N(C2=O)C |
| InChI | InChI | 1.06 | InChI=1S/C23H19F3N10O4/c1-11(19(37)32-15-6-4-5-14(31-15)13-7-27-21(28-8-13)23(24,25)26)36-10-29-18-17(36)20(38)35(22(39)34(18)3)9-16-30-12(2)33-40-16/h4-8,10-11H,9H2,1-3H3,(H,31,32,37) |
| InChIKey | InChI | 1.06 | UMRMICUACMEDEJ-UHFFFAOYSA-N |
