data_P37 # _chem_comp.id P37 _chem_comp.name "N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 449.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P37 _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 3GFE _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 P37 N1 N1 N 0 1 N N N 6.492 28.126 27.722 -4.439 -2.353 -0.176 N1 P37 1 P37 N3 N3 N 0 1 Y N N 0.513 35.545 30.448 1.173 0.041 1.892 N3 P37 2 P37 C4 C4 C 0 1 N N N 6.906 27.662 25.264 -5.179 -4.793 0.062 C4 P37 3 P37 C5 C5 C 0 1 Y N N 5.657 30.053 28.969 -3.554 -0.089 0.117 C5 P37 4 P37 C6 C6 C 0 1 Y N N -2.461 34.592 30.438 3.370 -1.709 0.075 C6 P37 5 P37 C7 C7 C 0 1 Y N N -3.810 34.805 30.676 4.571 -2.384 -0.042 C7 P37 6 P37 C8 C8 C 0 1 Y N N -4.202 35.445 31.844 5.725 -1.845 0.502 C8 P37 7 P37 C10 C10 C 0 1 Y N N -1.886 35.653 32.540 4.481 0.049 1.283 C10 P37 8 P37 C13 C13 C 0 1 Y N N 1.663 33.742 30.753 0.399 1.555 0.494 C13 P37 9 P37 C15 C15 C 0 1 N N N 0.963 31.318 31.965 1.435 2.606 -1.849 C15 P37 10 P37 C17 C17 C 0 1 N N N 2.596 32.702 30.822 -0.354 2.573 -0.242 C17 P37 11 P37 C20 C20 C 0 1 Y N N 4.688 31.044 29.120 -2.496 0.805 -0.044 C20 P37 12 P37 C21 C21 C 0 1 Y N N 6.711 29.979 29.888 -4.746 0.345 0.700 C21 P37 13 P37 C22 C22 C 0 1 Y N N 6.784 30.886 30.950 -4.875 1.655 1.113 C22 P37 14 P37 C24 C24 C 0 1 N N N 5.891 32.860 32.268 -3.975 3.971 1.408 C24 P37 15 P37 C3 C3 C 0 1 N N N 7.951 26.882 26.060 -5.481 -4.362 -1.375 C3 P37 16 P37 C2 C2 C 0 1 N N N 6.559 27.117 26.652 -4.302 -3.742 -0.622 C2 P37 17 P37 C1 C1 C 0 1 N N N 5.555 29.075 27.775 -3.415 -1.491 -0.333 C1 P37 18 P37 O1 O1 O 0 1 N N N 4.663 29.207 26.934 -2.378 -1.866 -0.844 O1 P37 19 P37 C23 C23 C 0 1 Y N N 5.801 31.870 31.101 -3.826 2.542 0.953 C23 P37 20 P37 C19 C19 C 0 1 Y N N 4.751 31.951 30.182 -2.635 2.119 0.375 C19 P37 21 P37 N5 N5 N 0 1 N N N 3.814 32.898 30.304 -1.578 3.020 0.216 N5 P37 22 P37 C16 C16 C 0 1 N N N 2.243 31.492 31.433 0.195 3.076 -1.409 C16 P37 23 P37 O2 O2 O 0 1 N N N 0.659 30.250 32.497 1.910 3.057 -2.879 O2 P37 24 P37 N4 N4 N 0 1 N N N 0.018 32.364 31.892 2.118 1.672 -1.167 N4 P37 25 P37 C18 C18 C 0 1 N N N -1.337 32.142 32.470 3.415 1.219 -1.677 C18 P37 26 P37 C12 C12 C 0 1 Y N N 0.385 33.587 31.275 1.631 1.134 -0.005 C12 P37 27 P37 C14 C14 C 0 1 Y N N 1.703 34.974 30.245 0.160 0.837 1.685 C14 P37 28 P37 N2 N2 N 0 1 Y N N -0.224 34.755 31.049 2.105 0.199 0.860 N2 P37 29 P37 C11 C11 C 0 1 Y N N -1.496 35.011 31.360 3.322 -0.488 0.740 C11 P37 30 P37 C9 C9 C 0 1 Y N N -3.247 35.867 32.775 5.678 -0.630 1.164 C9 P37 31 P37 F2 F2 F 0 1 N N N -5.519 35.640 32.053 6.897 -2.507 0.387 F2 P37 32 P37 F1 F1 F 0 1 N N N -2.093 33.966 29.301 2.245 -2.232 -0.460 F1 P37 33 P37 HN1 HN1 H 0 1 N N N 7.183 28.099 28.445 -5.268 -2.053 0.229 HN1 P37 34 P37 H4 H4 H 0 1 N N N 6.917 28.692 24.877 -5.858 -4.451 0.843 H4 P37 35 P37 H4A H4A H 0 1 N N N 6.469 27.597 24.257 -4.753 -5.785 0.210 H4A P37 36 P37 H7 H7 H 0 1 N N N -4.549 34.476 29.960 4.609 -3.332 -0.558 H7 P37 37 P37 H10 H10 H 0 1 N N N -1.147 35.978 33.258 4.446 0.997 1.799 H10 P37 38 P37 H20 H20 H 0 1 N N N 3.879 31.112 28.408 -1.571 0.475 -0.494 H20 P37 39 P37 H21 H21 H 0 1 N N N 7.470 29.219 29.776 -5.568 -0.345 0.826 H21 P37 40 P37 H22 H22 H 0 1 N N N 7.600 30.827 31.655 -5.798 1.989 1.563 H22 P37 41 P37 H24 H24 H 0 1 N N N 5.913 32.306 33.218 -3.652 4.057 2.445 H24 P37 42 P37 H24A H24A H 0 0 N N N 6.809 33.458 32.171 -3.362 4.617 0.781 H24A P37 43 P37 H24B H24B H 0 0 N N N 5.016 33.526 32.252 -5.020 4.271 1.327 H24B P37 44 P37 H3 H3 H 0 1 N N N 8.485 25.949 25.826 -5.253 -5.070 -2.172 H3 P37 45 P37 H3A H3A H 0 1 N N N 8.988 27.054 26.385 -6.358 -3.736 -1.539 H3A P37 46 P37 H2 H2 H 0 1 N N N 5.768 26.473 27.063 -3.298 -4.043 -0.922 H2 P37 47 P37 H16 H16 H 0 1 N N N 2.964 30.690 31.493 -0.333 3.828 -1.976 H16 P37 48 P37 H18 H18 H 0 1 N N N -1.264 32.087 33.566 3.656 1.762 -2.590 H18 P37 49 P37 H18A H18A H 0 0 N N N -1.997 32.976 32.188 4.185 1.406 -0.929 H18A P37 50 P37 H18B H18B H 0 0 N N N -1.751 31.199 32.083 3.368 0.151 -1.891 H18B P37 51 P37 H14 H14 H 0 1 N N N 2.550 35.431 29.755 -0.711 0.930 2.317 H14 P37 52 P37 H9 H9 H 0 1 N N N -3.564 36.361 33.681 6.580 -0.212 1.587 H9 P37 53 P37 H211 H211 H 0 0 N N N 4.040 33.818 29.985 -1.704 3.958 0.428 H211 P37 54 # 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 P37 N1 C2 SING N N 1 P37 N1 C1 SING N N 2 P37 N1 HN1 SING N N 3 P37 N3 C14 DOUB Y N 4 P37 N3 N2 SING Y N 5 P37 C4 C3 SING N N 6 P37 C4 C2 SING N N 7 P37 C4 H4 SING N N 8 P37 C4 H4A SING N N 9 P37 C5 C20 DOUB Y N 10 P37 C5 C21 SING Y N 11 P37 C5 C1 SING N N 12 P37 C6 C7 DOUB Y N 13 P37 C6 C11 SING Y N 14 P37 C6 F1 SING N N 15 P37 C7 C8 SING Y N 16 P37 C7 H7 SING N N 17 P37 C8 C9 DOUB Y N 18 P37 C8 F2 SING N N 19 P37 C10 C11 DOUB Y N 20 P37 C10 C9 SING Y N 21 P37 C10 H10 SING N N 22 P37 C13 C17 SING N N 23 P37 C13 C12 DOUB Y N 24 P37 C13 C14 SING Y N 25 P37 C15 C16 SING N N 26 P37 C15 O2 DOUB N N 27 P37 C15 N4 SING N N 28 P37 C17 N5 SING N N 29 P37 C17 C16 DOUB N N 30 P37 C20 C19 SING Y N 31 P37 C20 H20 SING N N 32 P37 C21 C22 DOUB Y N 33 P37 C21 H21 SING N N 34 P37 C22 C23 SING Y N 35 P37 C22 H22 SING N N 36 P37 C24 C23 SING N N 37 P37 C24 H24 SING N N 38 P37 C24 H24A SING N N 39 P37 C24 H24B SING N N 40 P37 C3 C2 SING N N 41 P37 C3 H3 SING N N 42 P37 C3 H3A SING N N 43 P37 C2 H2 SING N N 44 P37 C1 O1 DOUB N N 45 P37 C23 C19 DOUB Y N 46 P37 C19 N5 SING N N 47 P37 C16 H16 SING N N 48 P37 N4 C18 SING N N 49 P37 N4 C12 SING N N 50 P37 C18 H18 SING N N 51 P37 C18 H18A SING N N 52 P37 C18 H18B SING N N 53 P37 C12 N2 SING Y N 54 P37 C14 H14 SING N N 55 P37 N2 C11 SING Y N 56 P37 C9 H9 SING N N 57 P37 N5 H211 SING N N 58 # 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 P37 SMILES ACDLabs 10.04 "O=C(NC1CC1)c2cc(c(cc2)C)NC=4c3cnn(c3N(C(=O)C=4)C)c5ccc(F)cc5F" P37 SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14" P37 SMILES CACTVS 3.341 "CN1C(=O)C=C(Nc2cc(ccc2C)C(=O)NC3CC3)c4cnn(c5ccc(F)cc5F)c14" P37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5" P37 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1NC2=CC(=O)N(c3c2cnn3c4ccc(cc4F)F)C)C(=O)NC5CC5" P37 InChI InChI 1.03 "InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)" P37 InChIKey InChI 1.03 WMEYCLAVMZKZCS-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 P37 "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide" P37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclopropyl-3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxo-pyrazolo[5,4-b]pyridin-4-yl]amino]-4-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P37 "Create component" 2009-03-12 RCSB P37 "Modify aromatic_flag" 2011-06-04 RCSB P37 "Modify descriptor" 2011-06-04 RCSB #