Structure of PDB 5sh2 Chain B Binding Site BS02 |
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Ligand ID | J0O |
InChI | InChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27) |
InChIKey | KINFQXODKGZLHD-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.7 | Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)nc(s4)N5CCOCC5 | CACTVS 3.385 | Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5 | ACDLabs 12.01 | O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1 |
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Formula | C20 H22 N6 O3 S |
Name | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 5sh2 Chain B Residue 803
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Enzyme Commision number |
3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase. |
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