data_6S9 # _chem_comp.id 6S9 _chem_comp.name "1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-13 _chem_comp.pdbx_modified_date 2016-07-01 _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 358.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6S9 _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 5KE0 _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 6S9 O O1 O 0 1 N N N 50.045 17.243 9.012 1.979 1.124 -0.169 O 6S9 1 6S9 C5 C1 C 0 1 N N N 49.572 16.115 9.148 2.508 0.029 -0.134 C5 6S9 2 6S9 N2 N1 N 0 1 N N N 48.481 15.876 9.914 3.851 -0.070 -0.097 N2 6S9 3 6S9 C6 C2 C 0 1 N N N 47.808 16.922 10.678 4.675 1.142 -0.100 C6 6S9 4 6S9 C7 C3 C 0 1 Y N N 46.648 17.594 9.987 6.132 0.758 -0.055 C7 6S9 5 6S9 C12 C4 C 0 1 Y N N 46.296 18.894 10.328 6.831 0.559 -1.231 C12 6S9 6 6S9 C11 C5 C 0 1 Y N N 45.219 19.519 9.725 8.167 0.207 -1.189 C11 6S9 7 6S9 C10 C6 C 0 1 Y N N 44.467 18.849 8.786 8.804 0.054 0.028 C10 6S9 8 6S9 C9 C7 C 0 1 Y N N 44.810 17.560 8.428 8.105 0.254 1.204 C9 6S9 9 6S9 C8 C8 C 0 1 Y N N 45.898 16.939 9.020 6.771 0.612 1.162 C8 6S9 10 6S9 N1 N2 N 0 1 N N N 50.152 15.001 8.582 1.749 -1.085 -0.126 N1 6S9 11 6S9 C3 C9 C 0 1 Y N N 49.859 13.624 8.601 0.360 -0.983 -0.050 C3 6S9 12 6S9 N N3 N 0 1 Y N N 48.763 13.282 9.305 -0.208 0.217 -0.096 N 6S9 13 6S9 C2 C10 C 0 1 Y N N 48.452 11.983 9.402 -1.513 0.379 -0.029 C2 6S9 14 6S9 C4 C11 C 0 1 Y N N 50.672 12.688 7.951 -0.400 -2.134 0.064 C4 6S9 15 6S9 C C12 C 0 1 Y N N 50.316 11.347 8.088 -1.786 -2.018 0.139 C 6S9 16 6S9 N4 N4 N 0 1 Y N N 50.919 10.207 7.655 -2.820 -2.904 0.253 N4 6S9 17 6S9 N3 N5 N 0 1 Y N N 50.239 9.076 8.056 -4.030 -2.202 0.281 N3 6S9 18 6S9 C13 C13 C 0 1 Y N N 49.201 9.503 8.769 -3.803 -0.914 0.190 C13 6S9 19 6S9 C1 C14 C 0 1 Y N N 49.186 10.946 8.829 -2.352 -0.726 0.094 C1 6S9 20 6S9 C14 C15 C 0 1 Y N N 48.230 8.568 9.406 -4.827 0.158 0.184 C14 6S9 21 6S9 C18 C16 C 0 1 Y N N 47.887 7.370 8.784 -6.074 -0.043 -0.417 C18 6S9 22 6S9 C17 C17 C 0 1 Y N N 46.884 6.571 9.324 -6.997 0.981 -0.399 C17 6S9 23 6S9 C19 C18 C 0 1 N N N 46.414 5.321 8.644 -8.345 0.778 -1.042 C19 6S9 24 6S9 N5 N6 N 0 1 Y N N 46.254 6.919 10.461 -6.717 2.136 0.174 N5 6S9 25 6S9 C16 C19 C 0 1 Y N N 46.599 8.068 11.065 -5.554 2.367 0.751 C16 6S9 26 6S9 C15 C20 C 0 1 Y N N 47.570 8.919 10.577 -4.574 1.395 0.784 C15 6S9 27 6S9 H4 H1 H 0 1 N N N 48.121 14.944 9.958 4.273 -0.943 -0.069 H4 6S9 28 6S9 H6 H2 H 0 1 N N N 47.432 16.472 11.609 4.478 1.713 -1.007 H6 6S9 29 6S9 H5 H3 H 0 1 N N N 48.552 17.696 10.919 4.432 1.748 0.772 H5 6S9 30 6S9 H11 H4 H 0 1 N N N 46.871 19.424 11.074 6.333 0.678 -2.182 H11 6S9 31 6S9 H10 H5 H 0 1 N N N 44.967 20.535 9.991 8.713 0.050 -2.108 H10 6S9 32 6S9 H9 H6 H 0 1 N N N 43.613 19.329 8.332 9.848 -0.221 0.060 H9 6S9 33 6S9 H8 H7 H 0 1 N N N 44.229 17.035 7.685 8.603 0.134 2.155 H8 6S9 34 6S9 H7 H8 H 0 1 N N N 46.165 15.935 8.726 6.225 0.768 2.081 H7 6S9 35 6S9 H3 H9 H 0 1 N N N 50.961 15.219 8.036 2.170 -1.958 -0.172 H3 6S9 36 6S9 H1 H10 H 0 1 N N N 47.569 11.720 9.965 -1.934 1.372 -0.070 H1 6S9 37 6S9 H2 H11 H 0 1 N N N 51.532 12.990 7.372 0.073 -3.104 0.095 H2 6S9 38 6S9 H H12 H 0 1 N N N 51.757 10.191 7.110 -2.730 -3.868 0.307 H 6S9 39 6S9 H14 H13 H 0 1 N N N 48.399 7.062 7.884 -6.310 -0.986 -0.887 H14 6S9 40 6S9 H16 H14 H 0 1 N N N 45.590 4.877 9.221 -9.042 0.377 -0.306 H16 6S9 41 6S9 H17 H15 H 0 1 N N N 46.062 5.565 7.631 -8.718 1.732 -1.414 H17 6S9 42 6S9 H15 H16 H 0 1 N N N 47.245 4.603 8.581 -8.250 0.076 -1.871 H15 6S9 43 6S9 H13 H17 H 0 1 N N N 46.091 8.340 11.979 -5.366 3.328 1.207 H13 6S9 44 6S9 H12 H18 H 0 1 N N N 47.811 9.836 11.093 -3.626 1.590 1.263 H12 6S9 45 # 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 6S9 N4 N3 SING Y N 1 6S9 N4 C SING Y N 2 6S9 C4 C DOUB Y N 3 6S9 C4 C3 SING Y N 4 6S9 N3 C13 DOUB Y N 5 6S9 C C1 SING Y N 6 6S9 C9 C10 DOUB Y N 7 6S9 C9 C8 SING Y N 8 6S9 N1 C3 SING N N 9 6S9 N1 C5 SING N N 10 6S9 C3 N DOUB Y N 11 6S9 C19 C17 SING N N 12 6S9 C13 C1 SING Y N 13 6S9 C13 C14 SING N N 14 6S9 C18 C17 DOUB Y N 15 6S9 C18 C14 SING Y N 16 6S9 C10 C11 SING Y N 17 6S9 C1 C2 DOUB Y N 18 6S9 O C5 DOUB N N 19 6S9 C8 C7 DOUB Y N 20 6S9 C5 N2 SING N N 21 6S9 N C2 SING Y N 22 6S9 C17 N5 SING Y N 23 6S9 C14 C15 DOUB Y N 24 6S9 C11 C12 DOUB Y N 25 6S9 N2 C6 SING N N 26 6S9 C7 C12 SING Y N 27 6S9 C7 C6 SING N N 28 6S9 N5 C16 DOUB Y N 29 6S9 C15 C16 SING Y N 30 6S9 N2 H4 SING N N 31 6S9 C6 H6 SING N N 32 6S9 C6 H5 SING N N 33 6S9 C12 H11 SING N N 34 6S9 C11 H10 SING N N 35 6S9 C10 H9 SING N N 36 6S9 C9 H8 SING N N 37 6S9 C8 H7 SING N N 38 6S9 N1 H3 SING N N 39 6S9 C2 H1 SING N N 40 6S9 C4 H2 SING N N 41 6S9 N4 H SING N N 42 6S9 C18 H14 SING N N 43 6S9 C19 H16 SING N N 44 6S9 C19 H17 SING N N 45 6S9 C19 H15 SING N N 46 6S9 C16 H13 SING N N 47 6S9 C15 H12 SING N N 48 # 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 6S9 InChI InChI 1.03 "InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)" 6S9 InChIKey InChI 1.03 XNCYRRXMFCUPKS-UHFFFAOYSA-N 6S9 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23" 6S9 SMILES CACTVS 3.385 "Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23" 6S9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccn1)c2c3cnc(cc3[nH]n2)NC(=O)NCc4ccccc4" 6S9 SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccn1)c2c3cnc(cc3[nH]n2)NC(=O)NCc4ccccc4" # 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 6S9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6S9 "Create component" 2016-06-13 RCSB 6S9 "Initial release" 2016-07-06 RCSB #