Structure of PDB 8tu4 Chain A Binding Site BS01 |
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| Ligand ID | V72 |
| InChI | InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19- |
| InChIKey | MOIIQKULMWBCCK-QUWSVYMGSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1 | | CACTVS 3.385 | CCC(=O)N(C)[C@H]1C[C@](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4 | | OpenEye OEToolkits 2.0.7 | CCC(=O)N(C)C1CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C | | CACTVS 3.385 | CCC(=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4 |
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| Formula | C19 H24 N6 O2 |
| Name | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide |
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| PDB chain | 8tu4 Chain A Residue 701
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