3YV
Summary
| Name: | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide |
| Formula: | C18 H22 N10 O |
| Formal charge: | 0 |
| Formula weight: | 394.434 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 3-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-[[3-(1,2,3-triazol-2-yl)phenyl]amino]-1,2,4-triazine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1nnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N |
| InChI | InChI | 1.03 | InChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | QYUNZLTYDOGJCE-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2 |
| SMILES | CACTVS | 3.385 | N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N |
