data_5X4 # _chem_comp.id 5X4 _chem_comp.name "~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-17 _chem_comp.pdbx_modified_date 2016-07-22 _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 472.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5X4 _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 5FEE _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 5X4 C11 C1 C 0 1 N N N -53.006 1.531 -21.084 -1.730 -0.925 -0.032 C11 5X4 1 5X4 C12 C2 C 0 1 Y N N -53.274 1.232 -22.526 -2.837 0.051 0.044 C12 5X4 2 5X4 C13 C3 C 0 1 Y N N -54.389 1.684 -23.232 -2.571 1.393 0.321 C13 5X4 3 5X4 C14 C4 C 0 1 Y N N -54.597 1.354 -24.571 -3.609 2.299 0.390 C14 5X4 4 5X4 C15 C5 C 0 1 Y N N -53.706 0.539 -25.249 -4.912 1.879 0.186 C15 5X4 5 5X4 C16 C6 C 0 1 Y N N -52.594 0.060 -24.554 -5.182 0.550 -0.089 C16 5X4 6 5X4 C17 C7 C 0 1 N N N -51.599 -0.846 -25.260 -6.604 0.103 -0.310 C17 5X4 7 5X4 C21 C8 C 0 1 Y N N -52.398 0.399 -23.222 -4.153 -0.364 -0.167 C21 5X4 8 5X4 C24 C9 C 0 1 N N R -49.939 -0.741 -18.915 2.456 0.178 0.601 C24 5X4 9 5X4 C25 C10 C 0 1 N N N -49.054 -0.175 -20.015 1.997 0.607 1.931 C25 5X4 10 5X4 C26 C11 C 0 1 N N N -48.085 -1.221 -20.533 2.575 1.941 2.395 C26 5X4 11 5X4 C27 C12 C 0 1 N N N -48.718 -2.213 -21.508 1.736 3.068 1.845 C27 5X4 12 5X4 C28 C13 C 0 1 N N N -49.319 -3.479 -20.824 2.306 3.542 0.496 C28 5X4 13 5X4 C30 C14 C 0 1 N N N -49.980 -4.109 -18.522 3.917 2.534 -1.017 C30 5X4 14 5X4 C01 C15 C 0 1 N N N -48.966 -0.696 -15.811 4.974 -1.581 0.510 C01 5X4 15 5X4 C02 C16 C 0 1 Y N N -50.097 0.294 -15.790 3.951 -2.647 0.213 C02 5X4 16 5X4 C03 C17 C 0 1 Y N N -50.422 0.912 -14.580 4.351 -3.952 0.010 C03 5X4 17 5X4 C04 C18 C 0 1 Y N N -51.466 1.851 -14.480 3.416 -4.939 -0.264 C04 5X4 18 5X4 C05 C19 C 0 1 Y N N -52.205 2.194 -15.593 2.076 -4.631 -0.337 C05 5X4 19 5X4 C06 C20 C 0 1 Y N N -51.905 1.585 -16.830 1.654 -3.315 -0.134 C06 5X4 20 5X4 C07 C21 C 0 1 Y N N -50.861 0.642 -16.938 2.605 -2.320 0.149 C07 5X4 21 5X4 N08 N1 N 0 1 Y N N -50.845 0.256 -18.332 1.895 -1.141 0.297 N08 5X4 22 5X4 C09 C22 C 0 1 Y N N -51.863 0.974 -18.975 0.576 -1.436 0.108 C09 5X4 23 5X4 N10 N2 N 0 1 N N N -52.134 0.810 -20.317 -0.460 -0.521 0.173 N10 5X4 24 5X4 F18 F1 F 0 1 N N N -50.493 -0.218 -25.707 -6.943 -0.863 0.644 F18 5X4 25 5X4 F19 F2 F 0 1 N N N -51.136 -1.805 -24.452 -7.463 1.201 -0.188 F19 5X4 26 5X4 F20 F3 F 0 1 N N N -52.066 -1.563 -26.328 -6.727 -0.445 -1.592 F20 5X4 27 5X4 O22 O1 O 0 1 N N N -53.615 2.443 -20.537 -1.964 -2.093 -0.273 O22 5X4 28 5X4 N23 N3 N 0 1 Y N N -52.517 1.767 -18.107 0.436 -2.713 -0.140 N23 5X4 29 5X4 N29 N4 N 0 1 N N N -50.041 -3.180 -19.571 2.755 2.416 -0.345 N29 5X4 30 5X4 C31 C23 C 0 1 N N N -49.210 -5.384 -18.683 4.730 3.798 -0.901 C31 5X4 31 5X4 C32 C24 C 0 1 N N N -50.047 -6.628 -18.952 5.992 3.673 -1.756 C32 5X4 32 5X4 O33 O2 O 0 1 N N N -50.575 -3.846 -17.469 4.309 1.623 -1.716 O33 5X4 33 5X4 C34 C25 C 0 1 N N N -50.789 -1.948 -19.393 1.995 1.191 -0.476 C34 5X4 34 5X4 H1 H1 H 0 1 N N N -55.112 2.307 -22.727 -1.555 1.721 0.481 H1 5X4 35 5X4 H2 H2 H 0 1 N N N -55.465 1.739 -25.086 -3.405 3.337 0.605 H2 5X4 36 5X4 H3 H3 H 0 1 N N N -53.867 0.281 -26.285 -5.721 2.592 0.241 H3 5X4 37 5X4 H4 H4 H 0 1 N N N -51.536 0.003 -22.706 -4.366 -1.401 -0.382 H4 5X4 38 5X4 H5 H5 H 0 1 N N N -49.277 -1.108 -18.117 3.544 0.117 0.597 H5 5X4 39 5X4 H6 H6 H 0 1 N N N -48.483 0.676 -19.614 0.910 0.689 1.912 H6 5X4 40 5X4 H7 H7 H 0 1 N N N -49.689 0.168 -20.845 2.273 -0.158 2.656 H7 5X4 41 5X4 H8 H8 H 0 1 N N N -47.688 -1.783 -19.674 2.568 1.981 3.484 H8 5X4 42 5X4 H9 H9 H 0 1 N N N -47.260 -0.706 -21.047 3.598 2.039 2.034 H9 5X4 43 5X4 H10 H10 H 0 1 N N N -47.946 -2.539 -22.220 0.712 2.721 1.703 H10 5X4 44 5X4 H11 H11 H 0 1 N N N -49.524 -1.698 -22.051 1.739 3.898 2.551 H11 5X4 45 5X4 H12 H12 H 0 1 N N N -50.020 -3.955 -21.525 1.536 4.098 -0.038 H12 5X4 46 5X4 H13 H13 H 0 1 N N N -48.498 -4.175 -20.596 3.152 4.204 0.683 H13 5X4 47 5X4 H14 H14 H 0 1 N N N -48.023 -0.172 -16.028 5.226 -1.053 -0.410 H14 5X4 48 5X4 H15 H15 H 0 1 N N N -48.893 -1.190 -14.831 4.565 -0.876 1.233 H15 5X4 49 5X4 H16 H16 H 0 1 N N N -49.154 -1.450 -16.589 5.872 -2.043 0.920 H16 5X4 50 5X4 H17 H17 H 0 1 N N N -49.856 0.662 -13.695 5.399 -4.206 0.064 H17 5X4 51 5X4 H18 H18 H 0 1 N N N -51.690 2.306 -13.526 3.741 -5.957 -0.421 H18 5X4 52 5X4 H19 H19 H 0 1 N N N -53.002 2.919 -15.519 1.354 -5.405 -0.551 H19 5X4 53 5X4 H20 H20 H 0 1 N N N -51.635 0.079 -20.783 -0.273 0.411 0.366 H20 5X4 54 5X4 H21 H21 H 0 1 N N N -48.639 -5.554 -17.758 4.137 4.644 -1.248 H21 5X4 55 5X4 H22 H22 H 0 1 N N N -48.514 -5.255 -19.525 5.011 3.954 0.141 H22 5X4 56 5X4 H23 H23 H 0 1 N N N -49.385 -7.501 -19.053 6.584 2.827 -1.408 H23 5X4 57 5X4 H24 H24 H 0 1 N N N -50.742 -6.790 -18.115 5.711 3.516 -2.798 H24 5X4 58 5X4 H25 H25 H 0 1 N N N -50.618 -6.492 -19.882 6.580 4.587 -1.672 H25 5X4 59 5X4 H26 H26 H 0 1 N N N -51.249 -1.684 -20.356 2.161 0.765 -1.465 H26 5X4 60 5X4 H27 H27 H 0 1 N N N -51.577 -2.130 -18.647 0.935 1.407 -0.347 H27 5X4 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 5X4 F20 C17 SING N N 1 5X4 F18 C17 SING N N 2 5X4 C17 C16 SING N N 3 5X4 C17 F19 SING N N 4 5X4 C15 C14 DOUB Y N 5 5X4 C15 C16 SING Y N 6 5X4 C14 C13 SING Y N 7 5X4 C16 C21 DOUB Y N 8 5X4 C13 C12 DOUB Y N 9 5X4 C21 C12 SING Y N 10 5X4 C12 C11 SING N N 11 5X4 C27 C28 SING N N 12 5X4 C27 C26 SING N N 13 5X4 C11 O22 DOUB N N 14 5X4 C11 N10 SING N N 15 5X4 C28 N29 SING N N 16 5X4 C26 C25 SING N N 17 5X4 N10 C09 SING N N 18 5X4 C25 C24 SING N N 19 5X4 N29 C34 SING N N 20 5X4 N29 C30 SING N N 21 5X4 C34 C24 SING N N 22 5X4 C09 N08 SING Y N 23 5X4 C09 N23 DOUB Y N 24 5X4 C32 C31 SING N N 25 5X4 C24 N08 SING N N 26 5X4 C31 C30 SING N N 27 5X4 C30 O33 DOUB N N 28 5X4 N08 C07 SING Y N 29 5X4 N23 C06 SING Y N 30 5X4 C07 C06 DOUB Y N 31 5X4 C07 C02 SING Y N 32 5X4 C06 C05 SING Y N 33 5X4 C01 C02 SING N N 34 5X4 C02 C03 DOUB Y N 35 5X4 C05 C04 DOUB Y N 36 5X4 C03 C04 SING Y N 37 5X4 C13 H1 SING N N 38 5X4 C14 H2 SING N N 39 5X4 C15 H3 SING N N 40 5X4 C21 H4 SING N N 41 5X4 C24 H5 SING N N 42 5X4 C25 H6 SING N N 43 5X4 C25 H7 SING N N 44 5X4 C26 H8 SING N N 45 5X4 C26 H9 SING N N 46 5X4 C27 H10 SING N N 47 5X4 C27 H11 SING N N 48 5X4 C28 H12 SING N N 49 5X4 C28 H13 SING N N 50 5X4 C01 H14 SING N N 51 5X4 C01 H15 SING N N 52 5X4 C01 H16 SING N N 53 5X4 C03 H17 SING N N 54 5X4 C04 H18 SING N N 55 5X4 C05 H19 SING N N 56 5X4 N10 H20 SING N N 57 5X4 C31 H21 SING N N 58 5X4 C31 H22 SING N N 59 5X4 C32 H23 SING N N 60 5X4 C32 H24 SING N N 61 5X4 C32 H25 SING N N 62 5X4 C34 H26 SING N N 63 5X4 C34 H27 SING N N 64 # 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 5X4 InChI InChI 1.03 "InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1" 5X4 InChIKey InChI 1.03 DFNLNAPTJYVZSV-LJQANCHMSA-N 5X4 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24" 5X4 SMILES CACTVS 3.385 "CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24" 5X4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)N1CCCC[C@H](C1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F)C" 5X4 SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)N1CCCCC(C1)n2c3c(cccc3nc2NC(=O)c4cccc(c4)C(F)(F)F)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 5X4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5X4 "Create component" 2015-12-17 RCSB 5X4 "Initial release" 2016-07-27 RCSB #