data_0OE # _chem_comp.id 0OE _chem_comp.name "4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 Cl N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-03 _chem_comp.pdbx_modified_date 2012-04-20 _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 522.985 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0OE _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 4E91 _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 0OE N1 N1 N 0 1 Y N N -20.465 46.790 38.267 4.464 1.935 -1.741 N1 0OE 1 0OE N2 N2 N 0 1 Y N N -19.996 47.232 39.436 4.584 1.018 -2.791 N2 0OE 2 0OE C3 C3 C 0 1 Y N N -18.763 46.687 39.792 3.510 0.278 -2.840 C3 0OE 3 0OE C4 C4 C 0 1 Y N N -18.439 45.841 38.749 2.638 0.689 -1.812 C4 0OE 4 0OE C5 C5 C 0 1 Y N N -19.519 45.909 37.806 3.264 1.729 -1.132 C5 0OE 5 0OE C6 C6 C 0 1 Y N N -19.658 45.173 36.498 2.726 2.473 0.025 C6 0OE 6 0OE C7 C7 C 0 1 Y N N -18.703 45.284 35.482 2.810 3.866 0.063 C7 0OE 7 0OE C8 C8 C 0 1 Y N N -18.899 44.592 34.287 2.305 4.556 1.147 C8 0OE 8 0OE C9 C9 C 0 1 Y N N -20.023 43.811 34.101 1.715 3.868 2.194 C9 0OE 9 0OE C10 C10 C 0 1 Y N N -20.975 43.701 35.104 1.630 2.487 2.162 C10 0OE 10 0OE C11 C11 C 0 1 Y N N -20.793 44.385 36.297 2.126 1.787 1.082 C11 0OE 11 0OE C12 C12 C 0 1 Y N N -17.195 44.991 38.650 1.310 0.119 -1.510 C12 0OE 12 0OE N13 N13 N 0 1 Y N N -17.210 43.597 38.742 1.032 -1.218 -1.407 N13 0OE 13 0OE C14 C14 C 0 1 Y N N -15.876 43.165 38.614 -0.314 -1.335 -1.115 C14 0OE 14 0OE C15 C15 C 0 1 Y N N -15.136 44.352 38.454 -0.816 -0.022 -1.051 C15 0OE 15 0OE N16 N16 N 0 1 Y N N -15.957 45.476 38.472 0.221 0.817 -1.295 N16 0OE 16 0OE C17 C17 C 0 1 Y N N -15.302 41.915 38.630 -1.159 -2.416 -0.900 C17 0OE 17 0OE C18 C18 C 0 1 Y N N -13.909 41.895 38.464 -2.481 -2.210 -0.624 C18 0OE 18 0OE C19 C19 C 0 1 Y N N -13.140 43.059 38.319 -2.997 -0.911 -0.557 C19 0OE 19 0OE C20 C20 C 0 1 Y N N -13.747 44.314 38.292 -2.168 0.183 -0.766 C20 0OE 20 0OE C21 C21 C 0 1 Y N N -11.654 42.884 38.110 -4.434 -0.702 -0.257 C21 0OE 21 0OE C22 C22 C 0 1 Y N N -10.969 41.868 38.754 -5.268 -1.801 -0.044 C22 0OE 22 0OE C23 C23 C 0 1 Y N N -9.610 41.683 38.509 -6.602 -1.608 0.233 C23 0OE 23 0OE C24 C24 C 0 1 Y N N -8.938 42.535 37.635 -7.122 -0.312 0.302 C24 0OE 24 0OE C25 C25 C 0 1 Y N N -9.636 43.542 36.974 -6.285 0.787 0.088 C25 0OE 25 0OE C26 C26 C 0 1 Y N N -10.996 43.720 37.216 -4.950 0.592 -0.184 C26 0OE 26 0OE C27 C27 C 0 1 N N N -7.492 42.336 37.340 -8.552 -0.105 0.599 C27 0OE 27 0OE O28 O28 O 0 1 N N N -6.922 41.311 37.797 -9.052 1.145 0.664 O28 0OE 28 0OE O29 O29 O 0 1 N N N -6.899 43.147 36.576 -9.279 -1.060 0.784 O29 0OE 29 0OE CL CL CL 0 0 N N N -17.751 44.691 32.996 2.408 6.288 1.197 CL 0OE 30 0OE C31 C31 C 0 1 N N N -18.388 42.732 38.955 1.983 -2.319 -1.574 C31 0OE 31 0OE C32 C32 C 0 1 N N N -18.437 42.365 40.418 2.647 -2.629 -0.231 C32 0OE 32 0OE C33 C33 C 0 1 N N N -19.792 41.855 40.838 3.641 -3.779 -0.406 C33 0OE 33 0OE N34 N34 N 0 1 Y N N -20.794 42.874 40.590 4.277 -4.075 0.880 N34 0OE 34 0OE C35 C35 C 0 1 Y N N -21.879 42.778 39.712 5.409 -3.518 1.361 C35 0OE 35 0OE N36 N36 N 0 1 Y N N -22.614 43.912 39.699 5.662 -4.032 2.534 N36 0OE 36 0OE C37 C37 C 0 1 Y N N -21.984 44.759 40.602 4.710 -4.926 2.840 C37 0OE 37 0OE C38 C38 C 0 1 Y N N -20.842 44.145 41.171 3.831 -4.964 1.821 C38 0OE 38 0OE H1 H1 H 0 1 N N N -21.323 47.046 37.822 5.123 2.601 -1.488 H1 0OE 39 0OE H2 H2 H 0 1 N N N -18.188 46.883 40.685 3.321 -0.514 -3.549 H2 0OE 40 0OE H3 H3 H 0 1 N N N -17.825 45.898 35.621 3.270 4.403 -0.754 H3 0OE 41 0OE H4 H4 H 0 1 N N N -20.162 43.283 33.169 1.321 4.411 3.040 H4 0OE 42 0OE H5 H5 H 0 1 N N N -21.851 43.087 34.957 1.169 1.957 2.983 H5 0OE 43 0OE H6 H6 H 0 1 N N N -21.536 44.307 37.077 2.058 0.709 1.059 H6 0OE 44 0OE H7 H7 H 0 1 N N N -15.882 41.014 38.761 -0.770 -3.422 -0.950 H7 0OE 45 0OE H8 H8 H 0 1 N N N -13.406 40.940 38.447 -3.132 -3.055 -0.458 H8 0OE 46 0OE H9 H9 H 0 1 N N N -13.171 45.217 38.152 -2.567 1.185 -0.714 H9 0OE 47 0OE H10 H10 H 0 1 N N N -11.487 41.220 39.445 -4.867 -2.802 -0.097 H10 0OE 48 0OE H11 H11 H 0 1 N N N -9.078 40.880 38.996 -7.248 -2.458 0.398 H11 0OE 49 0OE H12 H12 H 0 1 N N N -9.123 44.185 36.274 -6.684 1.789 0.145 H12 0OE 50 0OE H13 H13 H 0 1 N N N -11.538 44.506 36.710 -4.303 1.441 -0.349 H13 0OE 51 0OE H14 H14 H 0 1 N N N -6.029 41.275 37.476 -9.995 1.231 0.862 H14 0OE 52 0OE H15 H15 H 0 1 N N N -19.304 43.273 38.675 1.456 -3.204 -1.931 H15 0OE 53 0OE H16 H16 H 0 1 N N N -18.298 41.822 38.344 2.746 -2.034 -2.299 H16 0OE 54 0OE H17 H17 H 0 1 N N N -17.689 41.581 40.611 3.175 -1.744 0.126 H17 0OE 55 0OE H18 H18 H 0 1 N N N -18.195 43.257 41.014 1.885 -2.914 0.494 H18 0OE 56 0OE H19 H19 H 0 1 N N N -20.038 40.952 40.261 3.114 -4.663 -0.763 H19 0OE 57 0OE H20 H20 H 0 1 N N N -19.775 41.612 41.911 4.403 -3.493 -1.131 H20 0OE 58 0OE H21 H21 H 0 1 N N N -22.102 41.904 39.117 6.006 -2.772 0.859 H21 0OE 59 0OE H22 H22 H 0 1 N N N -22.322 45.757 40.839 4.657 -5.511 3.746 H22 0OE 60 0OE H23 H23 H 0 1 N N N -20.159 44.566 41.894 2.945 -5.579 1.757 H23 0OE 61 # 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 0OE CL C8 SING N N 1 0OE C9 C8 DOUB Y N 2 0OE C9 C10 SING Y N 3 0OE C8 C7 SING Y N 4 0OE C10 C11 DOUB Y N 5 0OE C7 C6 DOUB Y N 6 0OE C11 C6 SING Y N 7 0OE C6 C5 SING N N 8 0OE O29 C27 DOUB N N 9 0OE C25 C26 DOUB Y N 10 0OE C25 C24 SING Y N 11 0OE C26 C21 SING Y N 12 0OE C27 C24 SING N N 13 0OE C27 O28 SING N N 14 0OE C24 C23 DOUB Y N 15 0OE C5 N1 SING Y N 16 0OE C5 C4 DOUB Y N 17 0OE C21 C19 SING N N 18 0OE C21 C22 DOUB Y N 19 0OE N1 N2 SING Y N 20 0OE C20 C19 DOUB Y N 21 0OE C20 C15 SING Y N 22 0OE C19 C18 SING Y N 23 0OE C15 N16 SING Y N 24 0OE C15 C14 DOUB Y N 25 0OE C18 C17 DOUB Y N 26 0OE N16 C12 DOUB Y N 27 0OE C23 C22 SING Y N 28 0OE C14 C17 SING Y N 29 0OE C14 N13 SING Y N 30 0OE C12 N13 SING Y N 31 0OE C12 C4 SING N N 32 0OE N13 C31 SING N N 33 0OE C4 C3 SING Y N 34 0OE C31 C32 SING N N 35 0OE N2 C3 DOUB Y N 36 0OE N36 C35 DOUB Y N 37 0OE N36 C37 SING Y N 38 0OE C35 N34 SING Y N 39 0OE C32 C33 SING N N 40 0OE N34 C33 SING N N 41 0OE N34 C38 SING Y N 42 0OE C37 C38 DOUB Y N 43 0OE N1 H1 SING N N 44 0OE C3 H2 SING N N 45 0OE C7 H3 SING N N 46 0OE C9 H4 SING N N 47 0OE C10 H5 SING N N 48 0OE C11 H6 SING N N 49 0OE C17 H7 SING N N 50 0OE C18 H8 SING N N 51 0OE C20 H9 SING N N 52 0OE C22 H10 SING N N 53 0OE C23 H11 SING N N 54 0OE C25 H12 SING N N 55 0OE C26 H13 SING N N 56 0OE O28 H14 SING N N 57 0OE C31 H15 SING N N 58 0OE C31 H16 SING N N 59 0OE C32 H17 SING N N 60 0OE C32 H18 SING N N 61 0OE C33 H19 SING N N 62 0OE C33 H20 SING N N 63 0OE C35 H21 SING N N 64 0OE C37 H22 SING N N 65 0OE C38 H23 SING N N 66 # 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 0OE SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6" 0OE InChI InChI 1.03 "InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)" 0OE InChIKey InChI 1.03 LGXPZODGTPYYBU-UHFFFAOYSA-N 0OE SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6" 0OE SMILES CACTVS 3.370 "OC(=O)c1ccc(cc1)c2ccc3n(CCCn4ccnc4)c(nc3c2)c5cn[nH]c5c6cccc(Cl)c6" 0OE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)C(=O)O" 0OE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)c2c(cn[nH]2)c3nc4cc(ccc4n3CCCn5ccnc5)c6ccc(cc6)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 0OE "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid" 0OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]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 0OE "Create component" 2012-04-03 RCSB #