data_B0X # _chem_comp.id B0X _chem_comp.name "3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-28 _chem_comp.pdbx_modified_date 2019-03-22 _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 403.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0X _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 6IZM _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 B0X C1 C1 C 0 1 Y N N 8.876 48.037 57.618 4.703 -0.509 0.039 C1 B0X 1 B0X C2 C2 C 0 1 Y N N 7.534 48.383 57.581 5.656 0.481 -0.134 C2 B0X 2 B0X C3 C3 C 0 1 Y N N 7.143 49.644 57.149 7.007 0.183 0.051 C3 B0X 3 B0X C4 C4 C 0 1 Y N N 8.093 50.570 56.755 7.388 -1.111 0.410 C4 B0X 4 B0X C5 C5 C 0 1 Y N N 9.437 50.233 56.789 6.430 -2.089 0.580 C5 B0X 5 B0X C6 C6 C 0 1 Y N N 9.833 48.973 57.219 5.092 -1.791 0.401 C6 B0X 6 B0X C7 C7 C 0 1 Y N N 12.178 47.840 61.243 -0.797 -0.279 -1.198 C7 B0X 7 B0X C8 C8 C 0 1 Y N N 11.145 46.995 61.763 -0.948 0.068 0.155 C8 B0X 8 B0X N9 N1 N 0 1 Y N N 10.470 46.467 60.670 0.242 -0.267 0.770 N9 B0X 9 B0X C10 C9 C 0 1 Y N N 11.072 46.968 59.589 1.058 -0.790 -0.186 C10 B0X 10 B0X N11 N2 N 0 1 Y N N 12.086 47.785 59.860 0.449 -0.802 -1.335 N11 B0X 11 B0X C12 C10 C 0 1 Y N N 11.844 47.533 63.993 -3.170 0.841 -0.301 C12 B0X 12 B0X C13 C11 C 0 1 Y N N 10.988 46.852 63.116 -2.139 0.629 0.597 C13 B0X 13 B0X C14 C12 C 0 1 Y N N 13.016 48.507 62.094 -1.851 -0.056 -2.088 C14 B0X 14 B0X C15 C13 C 0 1 Y N N 12.858 48.362 63.480 -3.017 0.496 -1.641 C15 B0X 15 B0X C16 C14 C 0 1 Y N N 14.486 45.239 66.319 -6.520 -1.502 -0.181 C16 B0X 16 B0X C17 C15 C 0 1 Y N N 14.848 45.881 67.497 -7.719 -0.894 0.137 C17 B0X 17 B0X N18 N3 N 0 1 Y N N 14.208 46.967 67.960 -7.770 0.391 0.430 N18 B0X 18 B0X C19 C16 C 0 1 Y N N 13.175 47.438 67.242 -6.690 1.146 0.432 C19 B0X 19 B0X C20 C17 C 0 1 Y N N 12.758 46.847 66.057 -5.449 0.607 0.124 C20 B0X 20 B0X C21 C18 C 0 1 Y N N 13.424 45.729 65.589 -5.358 -0.747 -0.185 C21 B0X 21 B0X O22 O1 O 0 1 N N N 11.681 47.384 65.363 -4.337 1.389 0.128 O22 B0X 22 B0X C23 C19 C 0 1 N N N 9.330 45.543 60.779 0.567 -0.091 2.188 C23 B0X 23 B0X C24 C20 C 0 1 N N N 10.644 46.645 58.171 2.459 -1.291 0.055 C24 B0X 24 B0X O25 O2 O 0 1 N N N 9.235 46.761 58.055 3.387 -0.223 -0.140 O25 B0X 25 B0X C26 C21 C 0 1 N N N 5.727 49.993 57.112 8.030 1.233 -0.132 C26 B0X 26 B0X O27 O3 O 0 1 N N N 5.376 51.111 56.893 7.696 2.359 -0.444 O27 B0X 27 B0X O28 O4 O 0 1 N N N 4.880 48.965 57.325 9.333 0.943 0.048 O28 B0X 28 B0X C29 C22 C 0 1 N N N 16.003 45.356 68.302 -8.986 -1.709 0.148 C29 B0X 29 B0X C30 C23 C 0 1 N N N 12.459 48.650 67.758 -6.803 2.609 0.774 C30 B0X 30 B0X H1 H1 H 0 1 N N N 6.787 47.667 57.890 5.355 1.480 -0.412 H1 B0X 31 B0X H2 H2 H 0 1 N N N 7.788 51.551 56.422 8.433 -1.348 0.551 H2 B0X 32 B0X H3 H3 H 0 1 N N N 10.180 50.953 56.480 6.726 -3.091 0.857 H3 B0X 33 B0X H4 H4 H 0 1 N N N 10.882 48.717 57.245 4.346 -2.561 0.536 H4 B0X 34 B0X H5 H5 H 0 1 N N N 10.207 46.216 63.506 -2.260 0.897 1.636 H5 B0X 35 B0X H6 H6 H 0 1 N N N 13.796 49.142 61.700 -1.743 -0.320 -3.130 H6 B0X 36 B0X H7 H7 H 0 1 N N N 13.517 48.888 64.155 -3.828 0.666 -2.333 H7 B0X 37 B0X H8 H8 H 0 1 N N N 15.029 44.369 65.980 -6.487 -2.555 -0.420 H8 B0X 38 B0X H9 H9 H 0 1 N N N 13.119 45.250 64.671 -4.407 -1.196 -0.429 H9 B0X 39 B0X H10 H10 H 0 1 N N N 9.112 45.353 61.840 0.279 -0.986 2.740 H10 B0X 40 B0X H11 H11 H 0 1 N N N 8.448 45.991 60.298 1.638 0.075 2.297 H11 B0X 41 B0X H12 H12 H 0 1 N N N 9.578 44.595 60.280 0.024 0.768 2.581 H12 B0X 42 B0X H13 H13 H 0 1 N N N 10.947 45.617 57.923 2.541 -1.663 1.076 H13 B0X 43 B0X H14 H14 H 0 1 N N N 11.127 47.347 57.475 2.681 -2.098 -0.644 H14 B0X 44 B0X H15 H15 H 0 1 N N N 3.984 49.276 57.272 9.965 1.663 -0.083 H15 B0X 45 B0X H16 H16 H 0 1 N N N 16.145 45.985 69.193 -9.141 -2.127 1.143 H16 B0X 46 B0X H17 H17 H 0 1 N N N 15.793 44.322 68.612 -9.831 -1.072 -0.114 H17 B0X 47 B0X H18 H18 H 0 1 N N N 16.916 45.377 67.689 -8.904 -2.519 -0.577 H18 B0X 48 B0X H19 H19 H 0 1 N N N 12.924 48.978 68.699 -6.679 2.742 1.849 H19 B0X 49 B0X H20 H20 H 0 1 N N N 12.525 49.459 67.015 -6.028 3.167 0.248 H20 B0X 50 B0X H21 H21 H 0 1 N N N 11.402 48.403 67.938 -7.784 2.978 0.473 H21 B0X 51 # # 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 B0X C4 C5 DOUB Y N 1 B0X C4 C3 SING Y N 2 B0X C5 C6 SING Y N 3 B0X O27 C26 DOUB N N 4 B0X C26 C3 SING N N 5 B0X C26 O28 SING N N 6 B0X C3 C2 DOUB Y N 7 B0X C6 C1 DOUB Y N 8 B0X C2 C1 SING Y N 9 B0X C1 O25 SING N N 10 B0X O25 C24 SING N N 11 B0X C24 C10 SING N N 12 B0X C10 N11 DOUB Y N 13 B0X C10 N9 SING Y N 14 B0X N11 C7 SING Y N 15 B0X N9 C23 SING N N 16 B0X N9 C8 SING Y N 17 B0X C7 C8 DOUB Y N 18 B0X C7 C14 SING Y N 19 B0X C8 C13 SING Y N 20 B0X C14 C15 DOUB Y N 21 B0X C13 C12 DOUB Y N 22 B0X C15 C12 SING Y N 23 B0X C12 O22 SING N N 24 B0X O22 C20 SING N N 25 B0X C21 C20 DOUB Y N 26 B0X C21 C16 SING Y N 27 B0X C20 C19 SING Y N 28 B0X C16 C17 DOUB Y N 29 B0X C19 C30 SING N N 30 B0X C19 N18 DOUB Y N 31 B0X C17 N18 SING Y N 32 B0X C17 C29 SING N N 33 B0X C2 H1 SING N N 34 B0X C4 H2 SING N N 35 B0X C5 H3 SING N N 36 B0X C6 H4 SING N N 37 B0X C13 H5 SING N N 38 B0X C14 H6 SING N N 39 B0X C15 H7 SING N N 40 B0X C16 H8 SING N N 41 B0X C21 H9 SING N N 42 B0X C23 H10 SING N N 43 B0X C23 H11 SING N N 44 B0X C23 H12 SING N N 45 B0X C24 H13 SING N N 46 B0X C24 H14 SING N N 47 B0X O28 H15 SING N N 48 B0X C29 H16 SING N N 49 B0X C29 H17 SING N N 50 B0X C29 H18 SING N N 51 B0X C30 H19 SING N N 52 B0X C30 H20 SING N N 53 B0X C30 H21 SING N N 54 # # 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 B0X InChI InChI 1.03 "InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)" B0X InChIKey InChI 1.03 SWNQXLUHHMLVFL-UHFFFAOYSA-N B0X SMILES_CANONICAL CACTVS 3.385 "Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13" B0X SMILES CACTVS 3.385 "Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13" B0X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)C" B0X SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c(n3)COc4cccc(c4)C(=O)O)C" # _pdbx_chem_comp_identifier.comp_id B0X _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 "3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic 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 B0X "Create component" 2018-12-28 PDBJ B0X "Initial release" 2019-03-27 RCSB ##