Structure of PDB 5sov Chain A Binding Site BS02 |
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Ligand ID | WXA |
InChI | InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m1/s1 |
InChIKey | KOOLXXAPHSXXFR-LLVKDONJSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.7 | CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(=O)C | CACTVS 3.385 | CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12 | CACTVS 3.385 | CCc1c[nH]c2ncnc(N3CCC[C@H](C3)[S](C)(=O)=O)c12 | ACDLabs 12.01 | C1CCC(CN1c3c2c(CC)cnc2ncn3)S(C)(=O)=O | OpenEye OEToolkits 2.0.7 | CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C |
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Formula | C14 H20 N4 O2 S |
Name | 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 5sov Chain A Residue 202
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