data_3SJ # _chem_comp.id 3SJ _chem_comp.name "1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-17 _chem_comp.pdbx_modified_date 2014-12-26 _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 422.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SJ _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 4WN1 _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 3SJ C31 C1 C 0 1 Y N N 27.066 5.197 54.144 8.840 0.586 0.254 C31 3SJ 1 3SJ C30 C2 C 0 1 Y N N 27.349 4.528 55.311 8.289 0.476 1.529 C30 3SJ 2 3SJ C32 C3 C 0 1 Y N N 25.776 5.562 53.853 8.066 0.442 -0.857 C32 3SJ 3 3SJ C25 C4 C 0 1 Y N N 23.516 5.639 54.411 5.862 0.021 -1.844 C25 3SJ 4 3SJ C19 C5 C 0 1 Y N N 21.859 3.250 58.246 1.754 -0.772 -1.221 C19 3SJ 5 3SJ C20 C6 C 0 1 Y N N 20.625 4.954 57.109 2.088 -0.722 1.169 C20 3SJ 6 3SJ C29 C7 C 0 1 Y N N 26.332 4.226 56.182 6.964 0.214 1.701 C29 3SJ 7 3SJ C21 C8 C 0 1 Y N N 20.735 2.886 58.954 0.414 -1.031 -1.025 C21 3SJ 8 3SJ C17 C9 C 0 1 Y N N 19.500 4.620 57.810 0.746 -0.970 1.359 C17 3SJ 9 3SJ C26 C10 C 0 1 Y N N 22.535 5.326 55.309 4.539 -0.234 -1.640 C26 3SJ 10 3SJ C4 C11 C 0 1 Y N N 14.678 1.391 59.691 -5.788 -1.464 0.256 C4 3SJ 11 3SJ C27 C12 C 0 1 Y N N 24.784 5.253 54.737 6.694 0.177 -0.718 C27 3SJ 12 3SJ C18 C13 C 0 1 Y N N 21.800 4.278 57.324 2.601 -0.615 -0.124 C18 3SJ 13 3SJ C3 C14 C 0 1 Y N N 15.938 1.892 59.944 -4.640 -0.816 -0.094 C3 3SJ 14 3SJ C28 C15 C 0 1 Y N N 25.035 4.585 55.917 6.133 0.052 0.578 C28 3SJ 15 3SJ C16 C16 C 0 1 Y N N 19.575 3.588 58.705 -0.094 -1.131 0.264 C16 3SJ 16 3SJ C22 C17 C 0 1 Y N N 22.869 4.648 56.461 4.041 -0.338 -0.331 C22 3SJ 17 3SJ C2 C18 C 0 1 Y N N 16.546 1.979 58.665 -3.650 -1.792 -0.311 C2 3SJ 18 3SJ C12 C19 C 0 1 N N N 17.673 3.044 61.251 -4.393 1.249 -1.501 C12 3SJ 19 3SJ C11 C20 C 0 1 N N N 18.374 3.375 62.338 -4.234 2.599 -1.597 C11 3SJ 20 3SJ C9 C21 C 0 1 N N N 16.108 1.711 62.361 -4.379 1.434 0.891 C9 3SJ 21 3SJ C8 C22 C 0 1 N N N 16.524 2.202 61.198 -4.467 0.654 -0.224 C8 3SJ 22 3SJ C10 C23 C 0 1 N N N 17.886 2.817 63.606 -4.142 3.368 -0.425 C10 3SJ 23 3SJ C7 C24 C 0 1 N N N 13.512 0.712 57.547 -6.477 -3.852 0.585 C7 3SJ 24 3SJ C14 C25 C 0 1 N N N 16.261 1.461 64.755 -4.119 3.595 1.995 C14 3SJ 25 3SJ C1 C26 C 0 1 N N N 17.879 2.437 58.317 -2.222 -1.530 -0.716 C1 3SJ 26 3SJ N24 N1 N 0 1 Y N N 24.091 4.257 56.794 4.829 -0.200 0.719 N24 3SJ 27 3SJ N6 N2 N 0 1 Y N N 15.744 1.575 57.673 -4.183 -2.967 -0.100 N6 3SJ 28 3SJ N5 N3 N 0 1 Y N N 14.620 1.230 58.326 -5.524 -2.787 0.263 N5 3SJ 29 3SJ N13 N4 N 0 1 N N N 16.759 2.023 63.532 -4.210 2.777 0.782 N13 3SJ 30 3SJ O23 O1 O 0 1 N N N 18.491 3.093 64.627 -4.000 4.578 -0.502 O23 3SJ 31 3SJ O15 O2 O 0 1 N N N 18.403 3.296 59.324 -1.416 -1.375 0.454 O15 3SJ 32 3SJ H1 H1 H 0 1 N N N 27.862 5.436 53.454 9.894 0.794 0.146 H1 3SJ 33 3SJ H2 H2 H 0 1 N N N 28.365 4.242 55.541 8.923 0.600 2.395 H2 3SJ 34 3SJ H3 H3 H 0 1 N N N 25.549 6.087 52.937 8.505 0.530 -1.840 H3 3SJ 35 3SJ H4 H4 H 0 1 N N N 23.300 6.164 53.492 6.262 0.101 -2.844 H4 3SJ 36 3SJ H5 H5 H 0 1 N N N 22.791 2.730 58.412 2.148 -0.695 -2.223 H5 3SJ 37 3SJ H6 H6 H 0 1 N N N 20.589 5.753 56.383 2.741 -0.601 2.021 H6 3SJ 38 3SJ H7 H7 H 0 1 N N N 26.558 3.695 57.095 6.553 0.131 2.696 H7 3SJ 39 3SJ H8 H8 H 0 1 N N N 20.761 2.083 59.675 -0.241 -1.156 -1.874 H8 3SJ 40 3SJ H9 H9 H 0 1 N N N 18.575 5.157 57.661 0.349 -1.053 2.360 H9 3SJ 41 3SJ H10 H10 H 0 1 N N N 21.510 5.607 55.118 3.875 -0.359 -2.483 H10 3SJ 42 3SJ H11 H11 H 0 1 N N N 13.903 1.172 60.410 -6.735 -1.001 0.490 H11 3SJ 43 3SJ H12 H12 H 0 1 N N N 18.012 3.458 60.313 -4.465 0.642 -2.392 H12 3SJ 44 3SJ H13 H13 H 0 1 N N N 19.244 4.012 62.288 -4.179 3.073 -2.566 H13 3SJ 45 3SJ H14 H14 H 0 1 N N N 15.248 1.059 62.387 -4.432 0.979 1.869 H14 3SJ 46 3SJ H15 H15 H 0 1 N N N 13.792 0.685 56.483 -6.439 -4.062 1.653 H15 3SJ 47 3SJ H16 H16 H 0 1 N N N 13.268 -0.305 57.888 -7.483 -3.533 0.312 H16 3SJ 48 3SJ H17 H17 H 0 1 N N N 12.635 1.363 57.679 -6.218 -4.752 0.027 H17 3SJ 49 3SJ H18 H18 H 0 1 N N N 16.883 1.802 65.596 -3.077 3.670 2.304 H18 3SJ 50 3SJ H19 H19 H 0 1 N N N 15.222 1.787 64.912 -4.511 4.591 1.791 H19 3SJ 51 3SJ H20 H20 H 0 1 N N N 16.296 0.363 64.695 -4.702 3.131 2.790 H20 3SJ 52 3SJ H21 H21 H 0 1 N N N 18.541 1.566 58.207 -1.851 -2.368 -1.304 H21 3SJ 53 3SJ H22 H22 H 0 1 N N N 17.834 2.985 57.365 -2.175 -0.618 -1.312 H22 3SJ 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 3SJ C32 C31 DOUB Y N 1 3SJ C32 C27 SING Y N 2 3SJ C31 C30 SING Y N 3 3SJ C25 C27 DOUB Y N 4 3SJ C25 C26 SING Y N 5 3SJ C27 C28 SING Y N 6 3SJ C26 C22 DOUB Y N 7 3SJ C30 C29 DOUB Y N 8 3SJ C28 C29 SING Y N 9 3SJ C28 N24 DOUB Y N 10 3SJ C22 N24 SING Y N 11 3SJ C22 C18 SING N N 12 3SJ C20 C18 DOUB Y N 13 3SJ C20 C17 SING Y N 14 3SJ C18 C19 SING Y N 15 3SJ C7 N5 SING N N 16 3SJ N6 N5 SING Y N 17 3SJ N6 C2 DOUB Y N 18 3SJ C17 C16 DOUB Y N 19 3SJ C19 C21 DOUB Y N 20 3SJ C1 C2 SING N N 21 3SJ C1 O15 SING N N 22 3SJ N5 C4 SING Y N 23 3SJ C2 C3 SING Y N 24 3SJ C16 C21 SING Y N 25 3SJ C16 O15 SING N N 26 3SJ C4 C3 DOUB Y N 27 3SJ C3 C8 SING N N 28 3SJ C8 C12 SING N N 29 3SJ C8 C9 DOUB N N 30 3SJ C12 C11 DOUB N N 31 3SJ C11 C10 SING N N 32 3SJ C9 N13 SING N N 33 3SJ N13 C10 SING N N 34 3SJ N13 C14 SING N N 35 3SJ C10 O23 DOUB N N 36 3SJ C31 H1 SING N N 37 3SJ C30 H2 SING N N 38 3SJ C32 H3 SING N N 39 3SJ C25 H4 SING N N 40 3SJ C19 H5 SING N N 41 3SJ C20 H6 SING N N 42 3SJ C29 H7 SING N N 43 3SJ C21 H8 SING N N 44 3SJ C17 H9 SING N N 45 3SJ C26 H10 SING N N 46 3SJ C4 H11 SING N N 47 3SJ C12 H12 SING N N 48 3SJ C11 H13 SING N N 49 3SJ C9 H14 SING N N 50 3SJ C7 H15 SING N N 51 3SJ C7 H16 SING N N 52 3SJ C7 H17 SING N N 53 3SJ C14 H18 SING N N 54 3SJ C14 H19 SING N N 55 3SJ C14 H20 SING N N 56 3SJ C1 H21 SING N N 57 3SJ C1 H22 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 3SJ SMILES ACDLabs 12.01 "O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C" 3SJ InChI InChI 1.03 "InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3" 3SJ InChIKey InChI 1.03 IQTLAXYGYBJURZ-UHFFFAOYSA-N 3SJ SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5" 3SJ SMILES CACTVS 3.385 "Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5" 3SJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C" 3SJ SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C" # 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 3SJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one" 3SJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-methyl-5-[1-methyl-3-[(4-quinolin-2-ylphenoxy)methyl]pyrazol-4-yl]pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3SJ "Create component" 2014-10-17 RCSB 3SJ "Initial release" 2014-12-31 RCSB #