data_P98 # _chem_comp.id P98 _chem_comp.name "2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H23 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2013-12-06 _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 393.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P98 _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 3WI2 _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 P98 C25 C25 C 0 1 Y N N 19.489 3.555 63.076 4.585 -3.958 0.022 C25 P98 1 P98 C15 C15 C 0 1 Y N N 26.306 5.340 53.537 -8.473 -0.965 0.036 C15 P98 2 P98 C14 C14 C 0 1 Y N N 26.519 4.715 54.749 -8.458 0.429 0.038 C14 P98 3 P98 C24 C24 C 0 1 Y N N 20.145 2.820 62.116 3.917 -3.427 -1.066 C24 P98 4 P98 C26 C26 C 0 1 Y N N 18.231 4.039 62.812 4.904 -3.154 1.101 C26 P98 5 P98 C16 C16 C 0 1 Y N N 25.081 5.887 53.212 -7.312 -1.676 0.028 C16 P98 6 P98 C9 C9 C 0 1 Y N N 22.846 6.323 53.819 -4.860 -1.695 0.015 C9 P98 7 P98 C13 C13 C 0 1 Y N N 25.485 4.643 55.654 -7.285 1.118 0.028 C13 P98 8 P98 C4 C4 C 0 1 Y N N 16.728 3.537 56.193 1.271 2.804 -0.012 C4 P98 9 P98 C23 C23 C 0 1 Y N N 19.543 2.559 60.897 3.572 -2.090 -1.081 C23 P98 10 P98 C27 C27 C 0 1 Y N N 17.612 3.773 61.614 4.561 -1.816 1.092 C27 P98 11 P98 C1 C1 C 0 1 Y N N 17.765 4.366 55.824 0.029 2.236 -0.006 C1 P98 12 P98 C10 C10 C 0 1 Y N N 21.838 6.221 54.755 -3.703 -0.969 0.010 C10 P98 13 P98 C3 C3 C 0 1 Y N N 18.916 4.184 57.952 0.996 0.031 -0.003 C3 P98 14 P98 C11 C11 C 0 1 Y N N 24.069 5.788 54.140 -6.082 -0.997 0.023 C11 P98 15 P98 C12 C12 C 0 1 Y N N 24.242 5.174 55.373 -6.065 0.420 0.014 C12 P98 16 P98 C17 C17 C 0 1 Y N N 16.795 3.038 57.483 2.409 1.992 -0.018 C17 P98 17 P98 C18 C18 C 0 1 Y N N 17.864 3.365 58.299 2.264 0.595 -0.013 C18 P98 18 P98 C22 C22 C 0 1 Y N N 18.272 3.029 60.660 3.895 -1.279 -0.002 C22 P98 19 P98 C2 C2 C 0 1 Y N N 18.828 4.678 56.665 -0.118 0.851 -0.006 C2 P98 20 P98 C7 C7 C 0 1 Y N N 22.076 5.605 55.961 -3.757 0.423 0.012 C7 P98 21 P98 C20 C20 C 0 1 Y N N 16.442 2.026 59.327 4.407 1.135 -0.031 C20 P98 22 P98 C29 C29 C 0 1 N N N 15.797 -0.227 59.775 6.465 1.691 -1.299 C29 P98 23 P98 C30 C30 C 0 1 N N N 14.526 1.569 60.918 6.479 1.721 1.200 C30 P98 24 P98 C6 C6 C 0 1 N N N 20.968 5.508 56.944 -2.469 1.207 0.006 C6 P98 25 P98 C28 C28 C 0 1 N N N 15.881 1.165 60.389 5.910 1.024 -0.038 C28 P98 26 P98 N8 N8 N 0 1 Y N N 23.258 5.083 56.290 -4.897 1.070 0.009 N8 P98 27 P98 N21 N21 N 0 1 Y N N 15.921 2.196 58.131 3.743 2.253 -0.029 N21 P98 28 P98 N19 N19 N 0 1 Y N N 17.623 2.714 59.462 3.546 0.078 -0.014 N19 P98 29 P98 O5 O5 O 0 1 N N N 19.794 5.531 56.150 -1.362 0.303 -0.001 O5 P98 30 P98 H1 H1 H 0 1 N N N 19.959 3.750 64.029 4.854 -5.004 0.032 H1 P98 31 P98 H2 H2 H 0 1 N N N 27.117 5.403 52.826 -9.418 -1.487 0.044 H2 P98 32 P98 H3 H3 H 0 1 N N N 27.483 4.289 54.984 -9.392 0.970 0.048 H3 P98 33 P98 H4 H4 H 0 1 N N N 21.138 2.444 62.315 3.666 -4.059 -1.906 H4 P98 34 P98 H5 H5 H 0 1 N N N 17.722 4.636 63.555 5.421 -3.572 1.951 H5 P98 35 P98 H6 H6 H 0 1 N N N 24.922 6.376 52.262 -7.337 -2.756 0.027 H6 P98 36 P98 H7 H7 H 0 1 N N N 22.679 6.806 52.868 -4.838 -2.775 0.013 H7 P98 37 P98 H8 H8 H 0 1 N N N 25.650 4.160 56.606 -7.291 2.198 0.029 H8 P98 38 P98 H9 H9 H 0 1 N N N 15.918 3.293 55.522 1.373 3.879 -0.015 H9 P98 39 P98 H10 H10 H 0 1 N N N 20.065 1.993 60.140 3.050 -1.676 -1.931 H10 P98 40 P98 H11 H11 H 0 1 N N N 16.616 4.144 61.422 4.810 -1.189 1.935 H11 P98 41 P98 H12 H12 H 0 1 N N N 17.752 4.795 54.833 -0.848 2.867 -0.000 H12 P98 42 P98 H13 H13 H 0 1 N N N 20.860 6.626 54.540 -2.748 -1.473 0.004 H13 P98 43 P98 H14 H14 H 0 1 N N N 19.731 4.417 58.621 0.879 -1.043 0.001 H14 P98 44 P98 H15 H15 H 0 1 N N N 15.384 -0.930 60.514 6.178 2.743 -1.310 H15 P98 45 P98 H16 H16 H 0 1 N N N 15.143 -0.199 58.891 7.552 1.611 -1.304 H16 P98 46 P98 H17 H17 H 0 1 N N N 16.803 -0.557 59.477 6.060 1.195 -2.181 H17 P98 47 P98 H18 H18 H 0 1 N N N 14.211 0.861 61.699 6.084 1.246 2.098 H18 P98 48 P98 H19 H19 H 0 1 N N N 14.586 2.581 61.344 7.566 1.641 1.195 H19 P98 49 P98 H20 H20 H 0 1 N N N 13.794 1.559 60.097 6.192 2.773 1.189 H20 P98 50 P98 H21 H21 H 0 1 N N N 21.034 4.570 57.515 -2.430 1.835 -0.884 H21 P98 51 P98 H22 H22 H 0 1 N N N 20.986 6.362 57.638 -2.421 1.833 0.896 H22 P98 52 P98 H23 H23 H 0 1 N N N 16.588 1.130 61.231 6.197 -0.027 -0.027 H23 P98 53 # 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 P98 C16 C15 DOUB Y N 1 P98 C16 C11 SING Y N 2 P98 C15 C14 SING Y N 3 P98 C9 C11 DOUB Y N 4 P98 C9 C10 SING Y N 5 P98 C11 C12 SING Y N 6 P98 C14 C13 DOUB Y N 7 P98 C10 C7 DOUB Y N 8 P98 C12 C13 SING Y N 9 P98 C12 N8 DOUB Y N 10 P98 C1 C4 DOUB Y N 11 P98 C1 C2 SING Y N 12 P98 C7 N8 SING Y N 13 P98 C7 C6 SING N N 14 P98 O5 C2 SING N N 15 P98 O5 C6 SING N N 16 P98 C4 C17 SING Y N 17 P98 C2 C3 DOUB Y N 18 P98 C17 N21 SING Y N 19 P98 C17 C18 DOUB Y N 20 P98 C3 C18 SING Y N 21 P98 N21 C20 DOUB Y N 22 P98 C18 N19 SING Y N 23 P98 C20 N19 SING Y N 24 P98 C20 C28 SING N N 25 P98 N19 C22 SING N N 26 P98 C29 C28 SING N N 27 P98 C28 C30 SING N N 28 P98 C22 C23 DOUB Y N 29 P98 C22 C27 SING Y N 30 P98 C23 C24 SING Y N 31 P98 C27 C26 DOUB Y N 32 P98 C24 C25 DOUB Y N 33 P98 C26 C25 SING Y N 34 P98 C25 H1 SING N N 35 P98 C15 H2 SING N N 36 P98 C14 H3 SING N N 37 P98 C24 H4 SING N N 38 P98 C26 H5 SING N N 39 P98 C16 H6 SING N N 40 P98 C9 H7 SING N N 41 P98 C13 H8 SING N N 42 P98 C4 H9 SING N N 43 P98 C23 H10 SING N N 44 P98 C27 H11 SING N N 45 P98 C1 H12 SING N N 46 P98 C10 H13 SING N N 47 P98 C3 H14 SING N N 48 P98 C29 H15 SING N N 49 P98 C29 H16 SING N N 50 P98 C29 H17 SING N N 51 P98 C30 H18 SING N N 52 P98 C30 H19 SING N N 53 P98 C30 H20 SING N N 54 P98 C6 H21 SING N N 55 P98 C6 H22 SING N N 56 P98 C28 H23 SING N N 57 # 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 P98 SMILES ACDLabs 12.01 "n4c3ccc(OCc1nc2c(cc1)cccc2)cc3n(c4C(C)C)c5ccccc5" P98 InChI InChI 1.03 "InChI=1S/C26H23N3O/c1-18(2)26-28-24-15-14-22(16-25(24)29(26)21-9-4-3-5-10-21)30-17-20-13-12-19-8-6-7-11-23(19)27-20/h3-16,18H,17H2,1-2H3" P98 InChIKey InChI 1.03 DUSPRZSUFQRSKK-UHFFFAOYSA-N P98 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5" P98 SMILES CACTVS 3.385 "CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5" P98 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5ccccc5n4" P98 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5ccccc5n4" # 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 P98 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline" P98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3-phenyl-2-propan-2-yl-benzimidazol-5-yl)oxymethyl]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P98 "Create component" 2013-09-19 PDBJ P98 "Initial release" 2013-12-11 RCSB #