data_C9R # _chem_comp.id C9R _chem_comp.name "~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H17 F2 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-22 _chem_comp.pdbx_modified_date 2020-04-17 _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 533.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9R _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 6JUU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C9R C10 C1 C 0 1 Y N N 7.242 5.096 16.950 4.800 2.227 -1.704 C10 C9R 1 C9R C13 C2 C 0 1 Y N N 9.100 4.987 19.065 4.325 3.500 0.715 C13 C9R 2 C9R C15 C3 C 0 1 Y N N 6.787 4.985 18.300 4.469 3.593 -1.676 C15 C9R 3 C9R C20 C4 C 0 1 Y N N 10.761 1.499 11.311 0.614 -2.456 -0.393 C20 C9R 4 C9R C22 C5 C 0 1 Y N N 11.126 2.672 10.689 0.414 -1.336 0.407 C22 C9R 5 C9R C26 C6 C 0 1 Y N N 11.792 2.621 7.185 -3.000 -0.363 0.295 C26 C9R 6 C9R C28 C7 C 0 1 Y N N 12.744 2.159 4.925 -5.351 0.476 0.332 C28 C9R 7 C9R C02 C8 C 0 1 Y N N 11.187 3.840 11.386 1.482 -0.777 1.095 C02 C9R 8 C9R C03 C9 C 0 1 Y N N 10.854 3.869 12.698 2.748 -1.340 0.983 C03 C9R 9 C9R C06 C10 C 0 1 Y N N 9.019 5.240 15.322 5.219 0.144 -0.512 C06 C9R 10 C9R C07 C11 C 0 1 Y N N 8.112 5.308 14.265 5.449 -0.469 -1.705 C07 C9R 11 C9R C08 C12 C 0 1 Y N N 6.738 5.261 14.546 5.357 0.235 -2.904 C08 C9R 12 C9R C09 C13 C 0 1 Y N N 6.305 5.161 15.874 5.039 1.559 -2.916 C09 C9R 13 C9R C11 C14 C 0 1 Y N N 8.580 5.142 16.683 4.889 1.509 -0.485 C11 C9R 14 C9R C12 C15 C 0 1 Y N N 9.535 5.085 17.749 4.644 2.177 0.728 C12 C9R 15 C9R C14 C16 C 0 1 Y N N 7.725 4.941 19.334 4.243 4.207 -0.483 C14 C9R 16 C9R C18 C17 C 0 1 Y N N 10.466 2.715 13.366 2.941 -2.458 0.183 C18 C9R 17 C9R C19 C18 C 0 1 Y N N 10.412 1.511 12.660 1.876 -3.013 -0.501 C19 C9R 18 C9R C27 C19 C 0 1 Y N N 11.595 2.390 5.702 -4.420 -0.449 -0.131 C27 C9R 19 C9R C29 C20 C 0 1 Y N N 12.550 1.950 3.534 -6.674 0.345 -0.096 C29 C9R 20 C9R C30 C21 C 0 1 Y N N 11.259 1.985 3.029 -7.019 -0.705 -0.971 C30 C9R 21 C9R C33 C22 C 0 1 Y N N 13.392 1.711 2.392 -7.905 1.093 0.158 C33 C9R 22 C9R C35 C23 C 0 1 N N N 15.346 1.365 1.149 -9.332 2.768 1.059 C35 C9R 23 C9R C37 C24 C 0 1 Y N N 10.317 2.398 5.125 -4.838 -1.461 -1.001 C37 C9R 24 C9R C38 C25 C 0 1 Y N N 10.906 2.373 8.222 -2.003 -1.204 -0.094 C38 C9R 25 C9R F01 F1 F 0 1 N N N 11.564 4.995 10.797 1.292 0.311 1.872 F01 C9R 26 C9R F21 F2 F 0 1 N N N 10.751 0.366 10.555 -0.425 -3.004 -1.059 F21 C9R 27 C9R N04 N1 N 0 1 N N N 10.948 5.184 13.268 3.827 -0.779 1.676 N04 C9R 28 C9R N23 N2 N 0 1 Y N N 11.543 2.725 9.318 -0.866 -0.771 0.516 N23 C9R 29 C9R N24 N3 N 0 1 Y N N 12.776 3.199 9.018 -1.225 0.351 1.278 N24 C9R 30 C9R N25 N4 N 0 1 Y N N 12.914 3.124 7.677 -2.486 0.558 1.121 N25 C9R 31 C9R N31 N5 N 0 1 Y N N 11.336 1.774 1.694 -8.360 -0.585 -1.216 N31 C9R 32 C9R N32 N6 N 0 1 Y N N 12.615 1.595 1.321 -8.862 0.516 -0.516 N32 C9R 33 C9R N36 N7 N 0 1 Y N N 10.181 2.214 3.824 -6.091 -1.562 -1.382 N36 C9R 34 C9R O16 O1 O 0 1 N N N 11.223 6.668 15.361 5.618 -2.112 0.623 O16 C9R 35 C9R O17 O2 O 0 1 N N N 11.632 4.375 15.648 6.165 -0.010 1.859 O17 C9R 36 C9R O34 O3 O 0 1 N N N 14.786 1.594 2.414 -8.030 2.190 0.951 O34 C9R 37 C9R S05 S1 S 0 1 N N N 10.787 5.324 14.939 5.335 -0.769 0.991 S05 C9R 38 C9R H1 H1 H 0 1 N N N 9.815 4.947 19.873 4.141 4.012 1.648 H1 C9R 39 C9R H2 H2 H 0 1 N N N 5.730 4.936 18.518 4.393 4.152 -2.597 H2 C9R 40 C9R H3 H3 H 0 1 N N N 13.730 2.141 5.366 -5.059 1.268 1.006 H3 C9R 41 C9R H4 H4 H 0 1 N N N 8.461 5.395 13.247 5.703 -1.519 -1.723 H4 C9R 42 C9R H5 H5 H 0 1 N N N 6.018 5.302 13.742 5.545 -0.275 -3.836 H5 C9R 43 C9R H6 H6 H 0 1 N N N 5.247 5.133 16.088 4.970 2.092 -3.853 H6 C9R 44 C9R H7 H7 H 0 1 N N N 10.592 5.118 17.530 4.708 1.643 1.664 H7 C9R 45 C9R H8 H8 H 0 1 N N N 7.386 4.870 20.357 3.988 5.257 -0.465 H8 C9R 46 C9R H9 H9 H 0 1 N N N 10.210 2.748 14.415 3.924 -2.895 0.096 H9 C9R 47 C9R H10 H10 H 0 1 N N N 10.104 0.601 13.153 2.029 -3.883 -1.122 H10 C9R 48 C9R H11 H11 H 0 1 N N N 16.439 1.284 1.241 -9.674 3.080 0.072 H11 C9R 49 C9R H12 H12 H 0 1 N N N 14.943 0.430 0.733 -10.024 2.031 1.468 H12 C9R 50 C9R H13 H13 H 0 1 N N N 15.095 2.202 0.480 -9.291 3.634 1.720 H13 C9R 51 C9R H14 H14 H 0 1 N N N 9.445 2.554 5.743 -4.116 -2.179 -1.362 H14 C9R 52 C9R H15 H15 H 0 1 N N N 9.905 1.975 8.146 -2.096 -2.051 -0.759 H15 C9R 53 C9R H16 H16 H 0 1 N N N 11.844 5.553 13.022 3.692 -0.396 2.556 H16 C9R 54 C9R H17 H17 H 0 1 N N N 10.552 1.754 1.073 -8.880 -1.172 -1.787 H17 C9R 55 # # 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 C9R C35 O34 SING N N 1 C9R N32 N31 SING Y N 2 C9R N32 C33 DOUB Y N 3 C9R N31 C30 SING Y N 4 C9R C33 O34 SING N N 5 C9R C33 C29 SING Y N 6 C9R C30 C29 DOUB Y N 7 C9R C30 N36 SING Y N 8 C9R C29 C28 SING Y N 9 C9R N36 C37 DOUB Y N 10 C9R C28 C27 DOUB Y N 11 C9R C37 C27 SING Y N 12 C9R C27 C26 SING N N 13 C9R C26 N25 SING Y N 14 C9R C26 C38 DOUB Y N 15 C9R N25 N24 DOUB Y N 16 C9R C38 N23 SING Y N 17 C9R N24 N23 SING Y N 18 C9R N23 C22 SING N N 19 C9R F21 C20 SING N N 20 C9R C22 C20 DOUB Y N 21 C9R C22 C02 SING Y N 22 C9R F01 C02 SING N N 23 C9R C20 C19 SING Y N 24 C9R C02 C03 DOUB Y N 25 C9R C19 C18 DOUB Y N 26 C9R C03 N04 SING N N 27 C9R C03 C18 SING Y N 28 C9R N04 S05 SING N N 29 C9R C07 C08 DOUB Y N 30 C9R C07 C06 SING Y N 31 C9R C08 C09 SING Y N 32 C9R S05 C06 SING N N 33 C9R S05 O16 DOUB N N 34 C9R S05 O17 DOUB N N 35 C9R C06 C11 DOUB Y N 36 C9R C09 C10 DOUB Y N 37 C9R C11 C10 SING Y N 38 C9R C11 C12 SING Y N 39 C9R C10 C15 SING Y N 40 C9R C12 C13 DOUB Y N 41 C9R C15 C14 DOUB Y N 42 C9R C13 C14 SING Y N 43 C9R C13 H1 SING N N 44 C9R C15 H2 SING N N 45 C9R C28 H3 SING N N 46 C9R C07 H4 SING N N 47 C9R C08 H5 SING N N 48 C9R C09 H6 SING N N 49 C9R C12 H7 SING N N 50 C9R C14 H8 SING N N 51 C9R C18 H9 SING N N 52 C9R C19 H10 SING N N 53 C9R C35 H11 SING N N 54 C9R C35 H12 SING N N 55 C9R C35 H13 SING N N 56 C9R C37 H14 SING N N 57 C9R C38 H15 SING N N 58 C9R N04 H16 SING N N 59 C9R N31 H17 SING N N 60 # # 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 C9R InChI InChI 1.03 "InChI=1S/C25H17F2N7O3S/c1-37-25-17-11-15(12-28-24(17)30-31-25)20-13-34(33-29-20)23-18(26)9-10-19(22(23)27)32-38(35,36)21-8-4-6-14-5-2-3-7-16(14)21/h2-13,32H,1H3,(H,28,30,31)" C9R InChIKey InChI 1.03 RCRNSDSDZVDENT-UHFFFAOYSA-N C9R SMILES_CANONICAL CACTVS 3.385 "COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F" C9R SMILES CACTVS 3.385 "COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc6ccccc56)c4F" C9R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc6c5cccc6)F" C9R SMILES "OpenEye OEToolkits" 2.0.6 "COc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc6c5cccc6)F" # _pdbx_chem_comp_identifier.comp_id C9R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C9R "Create component" 2019-04-22 PDBJ C9R "Initial release" 2020-04-22 RCSB ##