data_490 # _chem_comp.id 490 _chem_comp.name "1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-15 _chem_comp.pdbx_modified_date 2015-06-12 _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 425.482 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 490 _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 4XY2 _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 490 C4 C1 C 0 1 Y N N 15.296 1.931 62.286 5.462 -1.871 -0.079 C4 490 1 490 C7 C2 C 0 1 N N N 15.703 2.238 64.715 5.862 -4.296 -0.574 C7 490 2 490 C8 C3 C 0 1 N N N 15.451 2.180 59.826 4.385 0.368 0.460 C8 490 3 490 C10 C4 C 0 1 N N N 14.435 1.733 57.255 4.408 3.072 0.906 C10 490 4 490 C17 C5 C 0 1 Y N N 20.331 2.998 58.547 -0.739 -0.327 -1.901 C17 490 5 490 C20 C6 C 0 1 Y N N 21.082 3.514 57.500 -2.052 0.093 -1.849 C20 490 6 490 C21 C7 C 0 1 Y N N 19.492 5.200 58.965 -0.745 -0.658 0.483 C21 490 7 490 C22 C8 C 0 1 Y N N 21.905 5.344 55.995 -4.131 0.588 -0.567 C22 490 8 490 C24 C9 C 0 1 Y N N 22.173 6.522 53.883 -5.830 2.197 -1.128 C24 490 9 490 C26 C10 C 0 1 Y N N 24.030 5.472 54.820 -6.424 0.262 0.160 C26 490 10 490 C25 C11 C 0 1 Y N N 21.399 6.095 54.958 -4.513 1.774 -1.181 C25 490 11 490 C19 C12 C 0 1 Y N N 20.262 5.689 57.906 -2.059 -0.244 0.541 C19 490 12 490 C23 C13 C 0 1 Y N N 23.522 6.213 53.770 -6.782 1.449 -0.466 C23 490 13 490 C29 C14 C 0 1 Y N N 25.268 4.277 56.240 -6.224 -1.645 1.254 C29 490 14 490 C18 C15 C 0 1 Y N N 21.081 4.859 57.139 -2.721 0.137 -0.626 C18 490 15 490 C3 C16 C 0 1 Y N N 15.857 2.463 61.164 4.375 -1.095 0.197 C3 490 16 490 C27 C17 C 0 1 Y N N 23.262 5.048 55.895 -5.093 -0.181 0.116 C27 490 17 490 C16 C18 C 0 1 Y N N 19.516 3.852 59.277 -0.084 -0.705 -0.737 C16 490 18 490 C2 C19 C 0 1 Y N N 16.856 3.365 61.636 3.242 -1.931 0.188 C2 490 19 490 C12 C20 C 0 1 N N N 14.094 1.771 59.600 4.219 0.852 1.774 C12 490 20 490 C11 C21 C 0 1 N N N 13.536 1.553 58.413 4.232 2.197 1.993 C11 490 21 490 C9 C22 C 0 1 N N N 16.243 2.343 58.763 4.558 1.247 -0.568 C9 490 22 490 C31 C23 C 0 1 N N N 26.482 5.147 54.234 -8.546 -0.662 1.207 C31 490 23 490 C14 C24 C 0 1 N N N 16.650 2.319 56.403 4.752 3.510 -1.459 C14 490 24 490 C1 C25 C 0 1 N N N 17.747 4.189 60.800 1.821 -1.498 0.444 C1 490 25 490 N28 N1 N 0 1 Y N N 24.059 4.332 56.757 -5.040 -1.349 0.801 N28 490 26 490 N6 N2 N 0 1 Y N N 16.940 3.390 62.973 3.637 -3.147 -0.082 N6 490 27 490 N5 N3 N 0 1 Y N N 15.978 2.511 63.316 5.026 -3.136 -0.254 N5 490 28 490 N30 N4 N 0 1 Y N N 25.289 4.962 55.061 -7.116 -0.685 0.888 N30 490 29 490 N13 N5 N 0 1 N N N 15.764 2.105 57.504 4.569 2.584 -0.338 N13 490 30 490 O32 O1 O 0 1 N N N 13.956 1.536 56.164 4.416 4.278 1.092 O32 490 31 490 O15 O2 O 0 1 N N N 18.762 3.290 60.323 1.208 -1.124 -0.791 O15 490 32 490 H1 H1 H 0 1 N N N 14.492 1.212 62.347 6.485 -1.533 -0.151 H1 490 33 490 H2 H2 H 0 1 N N N 16.376 2.838 65.345 6.199 -4.767 0.350 H2 490 34 490 H3 H3 H 0 1 N N N 14.659 2.499 64.941 5.282 -5.012 -1.156 H3 490 35 490 H4 H4 H 0 1 N N N 15.866 1.169 64.919 6.726 -3.972 -1.153 H4 490 36 490 H5 H5 H 0 1 N N N 20.380 1.947 58.790 -0.222 -0.366 -2.848 H5 490 37 490 H6 H6 H 0 1 N N N 21.702 2.835 56.934 -2.561 0.387 -2.755 H6 490 38 490 H7 H7 H 0 1 N N N 18.877 5.876 59.541 -0.233 -0.953 1.387 H7 490 39 490 H8 H8 H 0 1 N N N 21.708 7.115 53.109 -6.115 3.121 -1.608 H8 490 40 490 H9 H9 H 0 1 N N N 20.354 6.365 54.980 -3.778 2.369 -1.702 H9 490 41 490 H10 H10 H 0 1 N N N 20.222 6.743 57.674 -2.573 -0.207 1.490 H10 490 42 490 H11 H11 H 0 1 N N N 24.125 6.526 52.930 -7.807 1.789 -0.431 H11 490 43 490 H12 H12 H 0 1 N N N 26.112 3.768 56.681 -6.463 -2.523 1.834 H12 490 44 490 H13 H13 H 0 1 N N N 13.471 1.628 60.471 4.084 0.166 2.597 H13 490 45 490 H14 H14 H 0 1 N N N 12.501 1.265 58.304 4.107 2.588 2.992 H14 490 46 490 H15 H15 H 0 1 N N N 17.265 2.664 58.898 4.689 0.876 -1.574 H15 490 47 490 H16 H16 H 0 1 N N N 27.331 4.617 54.690 -9.102 -1.173 0.421 H16 490 48 490 H17 H17 H 0 1 N N N 26.296 4.744 53.228 -8.714 -1.167 2.158 H17 490 49 490 H18 H18 H 0 1 N N N 26.715 6.220 54.162 -8.885 0.372 1.279 H18 490 50 490 H19 H19 H 0 1 N N N 17.643 2.602 56.781 4.728 4.535 -1.091 H19 490 51 490 H20 H20 H 0 1 N N N 16.732 1.394 55.813 5.712 3.317 -1.937 H20 490 52 490 H21 H21 H 0 1 N N N 16.256 3.125 55.767 3.950 3.365 -2.183 H21 490 53 490 H22 H22 H 0 1 N N N 18.197 4.996 61.397 1.265 -2.322 0.890 H22 490 54 490 H23 H23 H 0 1 N N N 17.190 4.623 59.957 1.818 -0.646 1.124 H23 490 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 490 C23 C24 SING Y N 1 490 C23 C26 DOUB Y N 2 490 C24 C25 DOUB Y N 3 490 C31 N30 SING N N 4 490 C26 N30 SING Y N 5 490 C26 C27 SING Y N 6 490 C25 C22 SING Y N 7 490 N30 C29 SING Y N 8 490 C27 C22 DOUB Y N 9 490 C27 N28 SING Y N 10 490 C22 C18 SING N N 11 490 O32 C10 DOUB N N 12 490 C29 N28 DOUB Y N 13 490 C14 N13 SING N N 14 490 C18 C20 DOUB Y N 15 490 C18 C19 SING Y N 16 490 C10 N13 SING N N 17 490 C10 C11 SING N N 18 490 C20 C17 SING Y N 19 490 N13 C9 SING N N 20 490 C19 C21 DOUB Y N 21 490 C11 C12 DOUB N N 22 490 C17 C16 DOUB Y N 23 490 C9 C8 DOUB N N 24 490 C21 C16 SING Y N 25 490 C16 O15 SING N N 26 490 C12 C8 SING N N 27 490 C8 C3 SING N N 28 490 O15 C1 SING N N 29 490 C1 C2 SING N N 30 490 C3 C2 SING Y N 31 490 C3 C4 DOUB Y N 32 490 C2 N6 DOUB Y N 33 490 C4 N5 SING Y N 34 490 N6 N5 SING Y N 35 490 N5 C7 SING N N 36 490 C4 H1 SING N N 37 490 C7 H2 SING N N 38 490 C7 H3 SING N N 39 490 C7 H4 SING N N 40 490 C17 H5 SING N N 41 490 C20 H6 SING N N 42 490 C21 H7 SING N N 43 490 C24 H8 SING N N 44 490 C25 H9 SING N N 45 490 C19 H10 SING N N 46 490 C23 H11 SING N N 47 490 C29 H12 SING N N 48 490 C12 H13 SING N N 49 490 C11 H14 SING N N 50 490 C9 H15 SING N N 51 490 C31 H16 SING N N 52 490 C31 H17 SING N N 53 490 C31 H18 SING N N 54 490 C14 H19 SING N N 55 490 C14 H20 SING N N 56 490 C14 H21 SING N N 57 490 C1 H22 SING N N 58 490 C1 H23 SING N N 59 # 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 490 SMILES ACDLabs 12.01 "O=C5C=CC(c1cn(nc1COc4ccc(c3cccc2n(cnc23)C)cc4)C)=CN5C" 490 InChI InChI 1.03 "InChI=1S/C25H23N5O2/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2/h4-14,16H,15H2,1-3H3" 490 InChIKey InChI 1.03 NFDOFMKFLYRKFC-UHFFFAOYSA-N 490 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5" 490 SMILES CACTVS 3.385 "Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5" 490 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C" 490 SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)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 490 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one" 490 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]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 490 "Create component" 2015-02-15 RCSB 490 "Initial release" 2015-06-17 RCSB #