data_D37 # _chem_comp.id D37 _chem_comp.name "N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 N7 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-14 _chem_comp.pdbx_modified_date 2011-08-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 401.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D37 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3R22 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal D37 N1 N1 N 0 1 N N N -2.414 -34.008 1.993 5.827 -0.527 -0.484 N1 D37 1 D37 N3 N3 N 0 1 Y N N -4.369 -30.546 7.033 -1.776 0.064 -0.075 N3 D37 2 D37 C4 C4 C 0 1 Y N N -3.901 -32.538 5.017 2.199 -0.842 -0.885 C4 D37 3 D37 C5 C5 C 0 1 Y N N -2.824 -32.681 5.874 1.812 0.369 -0.313 C5 D37 4 D37 C6 C6 C 0 1 Y N N -3.665 -31.412 7.773 -0.498 -0.272 -0.040 C6 D37 5 D37 C7 C7 C 0 1 Y N N -5.187 -29.661 7.648 -2.719 -0.856 0.104 C7 D37 6 D37 C8 C8 C 0 1 N N N -6.387 -28.191 5.886 -4.918 0.349 -0.067 C8 D37 7 D37 C10 C10 C 0 1 N N N -7.224 -29.573 3.844 -6.202 2.020 1.228 C10 D37 8 D37 C13 C13 C 0 1 N N N -5.409 -27.092 3.849 -6.619 1.388 -1.563 C13 D37 9 D37 C15 C15 C 0 1 Y N N -6.203 -28.623 9.464 -3.557 -2.961 0.486 C15 D37 10 D37 C17 C17 C 0 1 Y N N -4.559 -30.520 9.784 -0.963 -2.498 0.358 C17 D37 11 D37 O2 O2 O 0 1 N N N -4.729 -33.417 1.138 8.189 -0.061 -0.128 O2 D37 12 D37 S S S 0 1 N N N -3.354 -33.617 0.743 6.931 0.552 0.116 S D37 13 D37 O1 O1 O 0 1 N N N -3.345 -34.719 -0.192 6.585 1.785 -0.500 O1 D37 14 D37 C1 C1 C 0 1 N N N -2.743 -32.231 0.041 6.586 0.611 1.896 C1 D37 15 D37 C2 C2 C 0 1 Y N N -2.578 -33.560 3.258 4.467 -0.234 -0.431 C2 D37 16 D37 N7 N7 N 0 1 Y N N -1.553 -33.702 4.120 4.065 0.913 0.095 N7 D37 17 D37 C18 C18 C 0 1 Y N N -1.661 -33.278 5.387 2.786 1.230 0.170 C18 D37 18 D37 C3 C3 C 0 1 Y N N -3.773 -32.977 3.700 3.547 -1.143 -0.942 C3 D37 19 D37 N2 N2 N 0 1 N N N -2.847 -32.298 7.173 0.456 0.714 -0.229 N2 D37 20 D37 N6 N6 N 0 1 Y N N -3.764 -31.385 9.131 -0.095 -1.521 0.171 N6 D37 21 D37 C16 C16 C 0 1 Y N N -5.295 -29.628 9.022 -2.327 -2.194 0.330 C16 D37 22 D37 N5 N5 N 0 1 Y N N -6.640 -28.059 8.303 -4.556 -2.134 0.360 N5 D37 23 D37 N4 N4 N 0 1 Y N N -6.007 -28.700 7.224 -4.082 -0.839 0.125 N4 D37 24 D37 C14 C14 C 0 1 N N N -5.139 -28.014 5.028 -5.750 0.153 -1.245 C14 D37 25 D37 C12 C12 C 0 1 N N N -5.915 -27.863 2.637 -7.819 1.373 -0.655 C12 D37 26 D37 C11 C11 C 0 1 N N N -7.314 -28.395 2.895 -7.604 2.208 0.619 C11 D37 27 D37 C9 C9 C 0 1 N N N -7.412 -29.174 5.310 -5.754 0.583 1.208 C9 D37 28 D37 HN1 HN1 H 0 1 N N N -2.493 -35.002 2.066 6.128 -1.362 -0.875 HN1 D37 29 D37 H4 H4 H 0 1 N N N -4.823 -32.095 5.362 1.462 -1.532 -1.270 H4 D37 30 D37 H8 H8 H 0 1 N N N -6.853 -27.195 5.926 -4.272 1.212 -0.230 H8 D37 31 D37 H10 H10 H 0 1 N N N -8.012 -30.293 3.578 -5.488 2.620 0.664 H10 D37 32 D37 H10A H10A H 0 0 N N N -6.229 -30.030 3.735 -6.217 2.369 2.260 H10A D37 33 D37 H13 H13 H 0 1 N N N -4.473 -26.581 3.578 -6.041 2.296 -1.392 H13 D37 34 D37 H13A H13A H 0 0 N N N -6.171 -26.356 4.143 -6.942 1.350 -2.603 H13A D37 35 D37 H15 H15 H 0 1 N N N -6.479 -28.369 10.477 -3.628 -4.022 0.672 H15 D37 36 D37 H17 H17 H 0 1 N N N -4.621 -30.521 10.862 -0.627 -3.510 0.529 H17 D37 37 D37 H1 H1 H 0 1 N N N -3.371 -31.946 -0.816 6.715 -0.383 2.324 H1 D37 38 D37 H1A H1A H 0 1 N N N -2.740 -31.416 0.780 7.274 1.306 2.377 H1A D37 39 D37 H1B H1B H 0 1 N N N -1.715 -32.417 -0.304 5.561 0.946 2.056 H1B D37 40 D37 H18 H18 H 0 1 N N N -0.820 -33.403 6.053 2.494 2.170 0.614 H18 D37 41 D37 H3 H3 H 0 1 N N N -4.601 -32.867 3.015 3.881 -2.077 -1.369 H3 D37 42 D37 HN2 HN2 H 0 1 N N N -2.167 -32.730 7.765 0.186 1.642 -0.304 HN2 D37 43 D37 H14 H14 H 0 1 N N N -4.340 -27.578 5.646 -5.107 -0.055 -2.101 H14 D37 44 D37 H14A H14A H 0 0 N N N -4.826 -28.997 4.647 -6.402 -0.704 -1.079 H14A D37 45 D37 H12 H12 H 0 1 N N N -5.939 -27.192 1.766 -8.676 1.772 -1.197 H12 D37 46 D37 H12A H12A H 0 0 N N N -5.239 -28.707 2.438 -8.033 0.343 -0.370 H12A D37 47 D37 H11 H11 H 0 1 N N N -7.768 -28.718 1.946 -8.350 1.918 1.359 H11 D37 48 D37 H11A H11A H 0 0 N N N -7.934 -27.605 3.344 -7.744 3.262 0.377 H11A D37 49 D37 H9 H9 H 0 1 N N N -7.352 -30.095 5.908 -6.625 -0.072 1.200 H9 D37 50 D37 H9A H9A H 0 1 N N N -8.401 -28.700 5.394 -5.144 0.377 2.088 H9A D37 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal D37 S N1 SING N N 1 D37 N1 C2 SING N N 2 D37 N1 HN1 SING N N 3 D37 N3 C7 DOUB Y N 4 D37 N3 C6 SING Y N 5 D37 C3 C4 DOUB Y N 6 D37 C4 C5 SING Y N 7 D37 C4 H4 SING N N 8 D37 C18 C5 DOUB Y N 9 D37 C5 N2 SING N N 10 D37 N2 C6 SING N N 11 D37 C6 N6 DOUB Y N 12 D37 N4 C7 SING Y N 13 D37 C7 C16 SING Y N 14 D37 C14 C8 SING N N 15 D37 C9 C8 SING N N 16 D37 C8 N4 SING N N 17 D37 C8 H8 SING N N 18 D37 C11 C10 SING N N 19 D37 C10 C9 SING N N 20 D37 C10 H10 SING N N 21 D37 C10 H10A SING N N 22 D37 C12 C13 SING N N 23 D37 C13 C14 SING N N 24 D37 C13 H13 SING N N 25 D37 C13 H13A SING N N 26 D37 N5 C15 DOUB Y N 27 D37 C16 C15 SING Y N 28 D37 C15 H15 SING N N 29 D37 C16 C17 DOUB Y N 30 D37 N6 C17 SING Y N 31 D37 C17 H17 SING N N 32 D37 S O2 DOUB N N 33 D37 O1 S DOUB N N 34 D37 C1 S SING N N 35 D37 C1 H1 SING N N 36 D37 C1 H1A SING N N 37 D37 C1 H1B SING N N 38 D37 C2 C3 SING Y N 39 D37 C2 N7 DOUB Y N 40 D37 N7 C18 SING Y N 41 D37 C18 H18 SING N N 42 D37 C3 H3 SING N N 43 D37 N2 HN2 SING N N 44 D37 N4 N5 SING Y N 45 D37 C14 H14 SING N N 46 D37 C14 H14A SING N N 47 D37 C12 C11 SING N N 48 D37 C12 H12 SING N N 49 D37 C12 H12A SING N N 50 D37 C11 H11 SING N N 51 D37 C11 H11A SING N N 52 D37 C9 H9 SING N N 53 D37 C9 H9A SING N N 54 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor D37 SMILES ACDLabs 12.01 "O=S(=O)(Nc1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)C" D37 SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1" D37 SMILES CACTVS 3.370 "C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1" D37 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4" D37 SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cnn(c3n2)C4CCCCCC4" D37 InChI InChI 1.03 "InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23)" D37 InChIKey InChI 1.03 PARUULGUCQEWNM-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier D37 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide" D37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D37 "Create component" 2011-03-14 RCSB D37 "Modify aromatic_flag" 2011-06-04 RCSB D37 "Modify descriptor" 2011-06-04 RCSB #