data_2LL # _chem_comp.id 2LL _chem_comp.name "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-27 _chem_comp.pdbx_modified_date 2013-12-13 _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 430.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2LL _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 4NR5 _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 2LL C25 C25 C 0 1 N N N -2.299 19.143 24.802 -5.637 -1.298 2.313 C25 2LL 1 2LL C24 C24 C 0 1 Y N N -2.827 19.782 26.063 -6.161 -0.466 1.171 C24 2LL 2 2LL O1 O1 O 0 1 Y N N -3.983 20.499 25.968 -7.430 -0.085 0.970 O1 2LL 3 2LL N3 N3 N 0 1 Y N N -4.374 21.049 27.185 -7.546 0.578 -0.034 N3 2LL 4 2LL C1 C1 C 0 1 Y N N -3.476 20.682 28.093 -6.409 0.741 -0.643 C1 2LL 5 2LL C C C 0 1 N N N -3.499 21.085 29.477 -6.168 1.507 -1.918 C 2LL 6 2LL C2 C2 C 0 1 Y N N -2.422 19.844 27.412 -5.436 0.057 0.139 C2 2LL 7 2LL C3 C3 C 0 1 Y N N -1.231 19.238 28.001 -3.977 -0.062 -0.111 C3 2LL 8 2LL C8 C8 C 0 1 Y N N -1.012 17.865 27.734 -3.173 1.067 -0.063 C8 2LL 9 2LL C7 C7 C 0 1 Y N N 0.159 17.343 28.307 -1.802 0.947 -0.299 C7 2LL 10 2LL N N N 0 1 Y N N 0.630 15.975 28.331 -0.776 1.835 -0.324 N 2LL 11 2LL C9 C9 C 0 1 Y N N 1.803 16.075 29.031 0.334 1.214 -0.596 C9 2LL 12 2LL C10 C10 C 0 1 N N N 2.747 14.919 29.357 1.686 1.870 -0.709 C10 2LL 13 2LL C11 C11 C 0 1 N N N 3.052 14.145 28.047 2.366 1.874 0.662 C11 2LL 14 2LL C12 C12 C 0 1 Y N N 3.854 14.945 27.013 3.718 2.530 0.550 C12 2LL 15 2LL C17 C17 C 0 1 Y N N 3.366 15.063 25.694 4.833 1.770 0.249 C17 2LL 16 2LL C16 C16 C 0 1 Y N N 4.167 15.675 24.674 6.072 2.373 0.141 C16 2LL 17 2LL C15 C15 C 0 1 Y N N 5.419 16.142 25.038 6.196 3.737 0.333 C15 2LL 18 2LL C14 C14 C 0 1 Y N N 5.872 16.032 26.342 5.082 4.497 0.633 C14 2LL 19 2LL C13 C13 C 0 1 Y N N 5.110 15.443 27.345 3.843 3.894 0.742 C13 2LL 20 2LL N1 N1 N 0 1 Y N N 2.081 17.365 29.435 0.097 -0.115 -0.765 N1 2LL 21 2LL C6 C6 C 0 1 Y N N 1.049 18.173 29.036 -1.257 -0.318 -0.581 C6 2LL 22 2LL C5 C5 C 0 1 Y N N 0.805 19.547 29.285 -2.079 -1.437 -0.625 C5 2LL 23 2LL C4 C4 C 0 1 Y N N -0.353 20.000 28.787 -3.418 -1.314 -0.388 C4 2LL 24 2LL C18 C18 C 0 1 N N N 3.311 17.895 29.926 1.093 -1.141 -1.082 C18 2LL 25 2LL C19 C19 C 0 1 N N N 3.322 17.931 31.383 1.663 -1.717 0.215 C19 2LL 26 2LL N2 N2 N 0 1 N N N 4.674 18.496 31.792 2.662 -2.746 -0.103 N2 2LL 27 2LL C23 C23 C 0 1 N N N 5.132 17.952 33.127 3.059 -3.486 1.104 C23 2LL 28 2LL C22 C22 C 0 1 N N N 6.297 18.785 33.788 4.054 -4.584 0.718 C22 2LL 29 2LL O O O 0 1 N N N 6.103 20.206 33.665 5.173 -3.995 0.052 O 2LL 30 2LL C21 C21 C 0 1 N N N 5.897 20.672 32.364 4.823 -3.266 -1.128 C21 2LL 31 2LL C20 C20 C 0 1 N N N 4.622 19.972 31.730 3.836 -2.155 -0.761 C20 2LL 32 2LL H1 H1 H 0 1 N N N -2.973 19.374 23.964 -5.347 -0.645 3.136 H1 2LL 33 2LL H2 H2 H 0 1 N N N -1.295 19.536 24.584 -6.416 -1.983 2.650 H2 2LL 34 2LL H3 H3 H 0 1 N N N -2.244 18.053 24.939 -4.771 -1.869 1.980 H3 2LL 35 2LL H4 H4 H 0 1 N N N -4.368 21.736 29.656 -5.941 2.547 -1.680 H4 2LL 36 2LL H5 H5 H 0 1 N N N -3.571 20.193 30.117 -5.328 1.066 -2.454 H5 2LL 37 2LL H6 H6 H 0 1 N N N -2.575 21.633 29.715 -7.060 1.464 -2.542 H6 2LL 38 2LL H7 H7 H 0 1 N N N -1.689 17.269 27.140 -3.605 2.033 0.155 H7 2LL 39 2LL H8 H8 H 0 1 N N N 2.270 14.245 30.084 2.301 1.317 -1.418 H8 2LL 40 2LL H9 H9 H 0 1 N N N 3.682 15.313 29.781 1.564 2.896 -1.056 H9 2LL 41 2LL H10 H10 H 0 1 N N N 2.096 13.852 27.589 1.751 2.427 1.372 H10 2LL 42 2LL H11 H11 H 0 1 N N N 3.626 13.243 28.306 2.488 0.848 1.010 H11 2LL 43 2LL H12 H12 H 0 1 N N N 2.382 14.690 25.451 4.736 0.705 0.099 H12 2LL 44 2LL H13 H13 H 0 1 N N N 3.807 15.768 23.660 6.943 1.779 -0.093 H13 2LL 45 2LL H14 H14 H 0 1 N N N 6.053 16.600 24.293 7.165 4.208 0.250 H14 2LL 46 2LL H15 H15 H 0 1 N N N 6.851 16.417 26.588 5.179 5.562 0.783 H15 2LL 47 2LL H16 H16 H 0 1 N N N 5.484 15.374 28.356 2.971 4.488 0.972 H16 2LL 48 2LL H17 H17 H 0 1 N N N 1.494 20.175 29.830 -1.657 -2.407 -0.843 H17 2LL 49 2LL H18 H18 H 0 1 N N N -0.630 21.021 29.005 -4.051 -2.188 -0.419 H18 2LL 50 2LL H19 H19 H 0 1 N N N 4.140 17.262 29.576 0.623 -1.938 -1.658 H19 2LL 51 2LL H20 H20 H 0 1 N N N 3.441 18.917 29.540 1.898 -0.697 -1.668 H20 2LL 52 2LL H21 H21 H 0 1 N N N 2.513 18.577 31.753 2.134 -0.920 0.791 H21 2LL 53 2LL H22 H22 H 0 1 N N N 3.196 16.916 31.789 0.858 -2.161 0.800 H22 2LL 54 2LL H24 H24 H 0 1 N N N 4.273 17.951 33.814 3.528 -2.803 1.812 H24 2LL 55 2LL H25 H25 H 0 1 N N N 5.484 16.920 32.979 2.178 -3.937 1.560 H25 2LL 56 2LL H26 H26 H 0 1 N N N 6.351 18.528 34.856 4.394 -5.099 1.617 H26 2LL 57 2LL H27 H27 H 0 1 N N N 7.244 18.515 33.298 3.568 -5.298 0.052 H27 2LL 58 2LL H28 H28 H 0 1 N N N 6.781 20.442 31.751 5.720 -2.828 -1.565 H28 2LL 59 2LL H29 H29 H 0 1 N N N 5.740 21.761 32.388 4.360 -3.941 -1.849 H29 2LL 60 2LL H30 H30 H 0 1 N N N 4.546 20.275 30.675 3.523 -1.633 -1.666 H30 2LL 61 2LL H31 H31 H 0 1 N N N 3.729 20.313 32.275 4.318 -1.450 -0.083 H31 2LL 62 # 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 2LL C16 C15 DOUB Y N 1 2LL C16 C17 SING Y N 2 2LL C25 C24 SING N N 3 2LL C15 C14 SING Y N 4 2LL C17 C12 DOUB Y N 5 2LL O1 C24 SING Y N 6 2LL O1 N3 SING Y N 7 2LL C24 C2 DOUB Y N 8 2LL C14 C13 DOUB Y N 9 2LL C12 C13 SING Y N 10 2LL C12 C11 SING N N 11 2LL N3 C1 DOUB Y N 12 2LL C2 C3 SING N N 13 2LL C2 C1 SING Y N 14 2LL C8 C3 DOUB Y N 15 2LL C8 C7 SING Y N 16 2LL C3 C4 SING Y N 17 2LL C11 C10 SING N N 18 2LL C1 C SING N N 19 2LL C7 N SING Y N 20 2LL C7 C6 DOUB Y N 21 2LL N C9 DOUB Y N 22 2LL C4 C5 DOUB Y N 23 2LL C9 C10 SING N N 24 2LL C9 N1 SING Y N 25 2LL C6 C5 SING Y N 26 2LL C6 N1 SING Y N 27 2LL N1 C18 SING N N 28 2LL C18 C19 SING N N 29 2LL C19 N2 SING N N 30 2LL C20 N2 SING N N 31 2LL C20 C21 SING N N 32 2LL N2 C23 SING N N 33 2LL C21 O SING N N 34 2LL C23 C22 SING N N 35 2LL O C22 SING N N 36 2LL C25 H1 SING N N 37 2LL C25 H2 SING N N 38 2LL C25 H3 SING N N 39 2LL C H4 SING N N 40 2LL C H5 SING N N 41 2LL C H6 SING N N 42 2LL C8 H7 SING N N 43 2LL C10 H8 SING N N 44 2LL C10 H9 SING N N 45 2LL C11 H10 SING N N 46 2LL C11 H11 SING N N 47 2LL C17 H12 SING N N 48 2LL C16 H13 SING N N 49 2LL C15 H14 SING N N 50 2LL C14 H15 SING N N 51 2LL C13 H16 SING N N 52 2LL C5 H17 SING N N 53 2LL C4 H18 SING N N 54 2LL C18 H19 SING N N 55 2LL C18 H20 SING N N 56 2LL C19 H21 SING N N 57 2LL C19 H22 SING N N 58 2LL C23 H24 SING N N 59 2LL C23 H25 SING N N 60 2LL C22 H26 SING N N 61 2LL C22 H27 SING N N 62 2LL C21 H28 SING N N 63 2LL C21 H29 SING N N 64 2LL C20 H30 SING N N 65 2LL C20 H31 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 2LL SMILES ACDLabs 12.01 "O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5" 2LL InChI InChI 1.03 "InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3" 2LL InChIKey InChI 1.03 ZVYCZICBBIUVHC-UHFFFAOYSA-N 2LL SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2" 2LL SMILES CACTVS 3.385 "Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2" 2LL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5" 2LL SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5" # 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 2LL "SYSTEMATIC NAME" ACDLabs 12.01 "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole" 2LL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]ethyl]morpholine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2LL "Create component" 2013-11-27 RCSB 2LL "Initial release" 2013-12-18 RCSB #