data_JED # _chem_comp.id JED _chem_comp.name "3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-02-08 _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 408.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JED _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 6MDA _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 JED C1 C1 C 0 1 Y N N 21.933 40.734 4.052 -0.680 0.943 -0.068 C1 JED 1 JED C2 C2 C 0 1 Y N N 23.199 40.156 4.302 -1.713 1.899 -0.140 C2 JED 2 JED C3 C3 C 0 1 Y N N 24.206 41.318 2.562 -3.321 0.239 -0.005 C3 JED 3 JED O1 O1 O 0 1 N N N 19.939 43.188 3.027 -0.011 -2.539 -0.678 O1 JED 4 JED O2 O2 O 0 1 N N N 20.033 41.761 1.298 0.961 -1.332 0.911 O2 JED 5 JED C11 C4 C 0 1 Y N N 27.739 40.947 1.087 -7.069 0.520 -0.015 C11 JED 6 JED C12 C5 C 0 1 Y N N 26.532 40.649 1.780 -5.734 0.866 -0.046 C12 JED 7 JED C13 C6 C 0 1 N N N 29.170 42.549 -0.298 -8.900 -1.180 0.130 C13 JED 8 JED C14 C7 C 0 1 Y N N 21.094 40.175 5.021 0.579 1.685 -0.130 C14 JED 9 JED C15 C8 C 0 1 Y N N 19.692 40.318 5.353 1.942 1.104 -0.089 C15 JED 10 JED C16 C9 C 0 1 Y N N 19.343 40.550 6.713 2.251 -0.010 -0.868 C16 JED 11 JED C17 C10 C 0 1 Y N N 18.014 40.872 7.036 3.522 -0.547 -0.826 C17 JED 12 JED C18 C11 C 0 1 Y N N 17.054 40.955 6.005 4.488 0.018 -0.012 C18 JED 13 JED C19 C12 C 0 1 Y N N 17.367 40.691 4.652 4.186 1.123 0.764 C19 JED 14 JED C20 C13 C 0 1 Y N N 18.701 40.342 4.333 2.920 1.672 0.725 C20 JED 15 JED C10 C14 C 0 1 Y N N 27.898 42.212 0.457 -7.440 -0.808 0.096 C10 JED 16 JED C4 C15 C 0 1 Y N N 22.965 41.903 2.194 -2.357 -0.769 0.082 C4 JED 17 JED C5 C16 C 0 1 Y N N 21.789 41.637 2.947 -1.009 -0.424 0.046 C5 JED 18 JED C6 C17 C 0 1 N N N 20.511 42.280 2.457 0.045 -1.458 0.124 C6 JED 19 JED C7 C18 C 0 1 Y N N 25.467 41.603 1.842 -4.757 -0.126 0.029 C7 JED 20 JED C8 C19 C 0 1 Y N N 25.666 42.876 1.224 -5.137 -1.463 0.135 C8 JED 21 JED C9 C20 C 0 1 Y N N 26.860 43.166 0.535 -6.475 -1.797 0.176 C9 JED 22 JED N1 N1 N 0 1 Y N N 24.304 40.457 3.589 -2.980 1.513 -0.106 N1 JED 23 JED N2 N2 N 0 1 Y N N 23.169 39.335 5.369 -1.107 3.125 -0.239 N2 JED 24 JED N3 N3 N 0 1 Y N N 21.887 39.394 5.820 0.281 2.959 -0.230 N3 JED 25 JED BR1 BR1 BR 0 0 N N N 15.292 41.424 6.485 6.227 -0.724 0.041 BR1 JED 26 JED H1 H1 H 0 1 N N N 19.163 43.432 2.536 0.701 -3.188 -0.590 H1 JED 27 JED H2 H2 H 0 1 N N N 28.532 40.215 1.040 -7.826 1.288 -0.072 H2 JED 28 JED H3 H3 H 0 1 N N N 26.418 39.691 2.265 -5.445 1.903 -0.129 H3 JED 29 JED H4 H4 H 0 1 N N N 29.893 43.012 0.389 -9.250 -1.185 1.162 H4 JED 30 JED H5 H5 H 0 1 N N N 29.601 41.629 -0.719 -9.473 -0.453 -0.445 H5 JED 31 JED H6 H6 H 0 1 N N N 28.938 43.251 -1.112 -9.033 -2.171 -0.303 H6 JED 32 JED H7 H7 H 0 1 N N N 20.091 40.479 7.488 1.498 -0.452 -1.504 H7 JED 33 JED H8 H8 H 0 1 N N N 17.730 41.054 8.062 3.763 -1.410 -1.430 H8 JED 34 JED H9 H9 H 0 1 N N N 16.610 40.754 3.884 4.943 1.560 1.399 H9 JED 35 JED H10 H10 H 0 1 N N N 18.966 40.094 3.316 2.686 2.535 1.331 H10 JED 36 JED H11 H11 H 0 1 N N N 22.914 42.555 1.335 -2.654 -1.804 0.165 H11 JED 37 JED H12 H12 H 0 1 N N N 24.891 43.626 1.286 -4.385 -2.236 0.194 H12 JED 38 JED H13 H13 H 0 1 N N N 26.983 44.129 0.061 -6.770 -2.832 0.263 H13 JED 39 JED H14 H14 H 0 1 N N N 23.924 38.799 5.747 -1.570 3.975 -0.305 H14 JED 40 # 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 JED C13 C10 SING N N 1 JED C10 C9 DOUB Y N 2 JED C10 C11 SING Y N 3 JED C9 C8 SING Y N 4 JED C11 C12 DOUB Y N 5 JED C8 C7 DOUB Y N 6 JED O2 C6 DOUB N N 7 JED C12 C7 SING Y N 8 JED C7 C3 SING N N 9 JED C4 C3 DOUB Y N 10 JED C4 C5 SING Y N 11 JED C6 C5 SING N N 12 JED C6 O1 SING N N 13 JED C3 N1 SING Y N 14 JED C5 C1 DOUB Y N 15 JED N1 C2 DOUB Y N 16 JED C1 C2 SING Y N 17 JED C1 C14 SING Y N 18 JED C2 N2 SING Y N 19 JED C20 C19 DOUB Y N 20 JED C20 C15 SING Y N 21 JED C19 C18 SING Y N 22 JED C14 C15 SING N N 23 JED C14 N3 DOUB Y N 24 JED C15 C16 DOUB Y N 25 JED N2 N3 SING Y N 26 JED C18 BR1 SING N N 27 JED C18 C17 DOUB Y N 28 JED C16 C17 SING Y N 29 JED O1 H1 SING N N 30 JED C11 H2 SING N N 31 JED C12 H3 SING N N 32 JED C13 H4 SING N N 33 JED C13 H5 SING N N 34 JED C13 H6 SING N N 35 JED C16 H7 SING N N 36 JED C17 H8 SING N N 37 JED C19 H9 SING N N 38 JED C20 H10 SING N N 39 JED C4 H11 SING N N 40 JED C8 H12 SING N N 41 JED C9 H13 SING N N 42 JED N2 H14 SING N N 43 # 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 JED SMILES ACDLabs 12.01 "c13c(nnc1c2ccc(Br)cc2)nc(cc3C(O)=O)c4ccc(C)cc4" JED InChI InChI 1.03 "InChI=1S/C20H14BrN3O2/c1-11-2-4-12(5-3-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)13-6-8-14(21)9-7-13/h2-10H,1H3,(H,25,26)(H,22,23,24)" JED InChIKey InChI 1.03 ZSKVLMBZFPQPHV-UHFFFAOYSA-N JED SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2" JED SMILES CACTVS 3.385 "Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2" JED SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)Br)C(=O)O" JED SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)Br)C(=O)O" # 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 JED "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid" JED "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-bromophenyl)-6-(4-methylphenyl)-1~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JED "Create component" 2018-09-05 RCSB JED "Initial release" 2019-02-13 RCSB #