Structure of PDB 5skk Chain A Binding Site BS02 |
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Ligand ID | KGO |
InChI | InChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29) |
InChIKey | RSBKLGMFVRXKKC-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[C@H]4CCOC4 | ACDLabs 12.01 | CNC(=O)c1n(C)ncc1NC(=O)c1nc(cnc1Nc1cncnc1)C1CCOC1 | OpenEye OEToolkits 2.0.7 | CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)[C@H]3CCOC3)Nc4cncnc4 | OpenEye OEToolkits 2.0.7 | CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CCOC3)Nc4cncnc4 | CACTVS 3.385 | CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)[CH]4CCOC4 |
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Formula | C19 H21 N9 O3 |
Name | N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide |
ChEMBL | CHEMBL3685578 |
DrugBank | |
ZINC |
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PDB chain | 5skk Chain A Residue 803
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Enzyme Commision number |
3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase. |
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