data_N7R # _chem_comp.id N7R _chem_comp.name "N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 F5 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 566.523 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7R _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 3N7R _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 N7R F1 F1 F 0 1 N N N 30.891 14.341 92.034 -8.487 -2.357 -1.076 F1 N7R 1 N7R C2 C2 C 0 1 Y N N 30.659 13.604 90.962 -7.342 -2.464 -0.367 C2 N7R 2 N7R C3 C3 C 0 1 Y N N 30.763 14.200 89.749 -7.205 -3.462 0.582 C3 N7R 3 N7R C4 C4 C 0 1 Y N N 30.529 13.476 88.623 -6.033 -3.571 1.306 C4 N7R 4 N7R C5 C5 C 0 1 Y N N 30.188 12.162 88.720 -4.996 -2.684 1.084 C5 N7R 5 N7R C6 C6 C 0 1 Y N N 30.077 11.576 89.938 -5.130 -1.685 0.137 C6 N7R 6 N7R C7 C7 C 0 1 N N S 29.719 10.142 89.965 -3.999 -0.719 -0.104 C7 N7R 7 N7R C9 C9 C 0 1 N N N 30.914 9.484 89.345 -2.774 -1.488 -0.564 C9 N7R 8 N7R C10 C10 C 0 1 N N N 30.793 7.996 89.192 -1.624 -0.602 -1.007 C10 N7R 9 N7R C11 C11 C 0 1 N N R 29.740 7.642 88.174 -1.055 0.179 0.180 C11 N7R 10 N7R N13 N13 N 0 1 N N N 30.124 6.333 87.711 0.338 0.544 -0.094 N13 N7R 11 N7R C14 C14 C 0 1 N N N 29.642 5.899 86.562 1.189 0.768 0.927 C14 N7R 12 N7R O15 O15 O 0 1 N N N 28.881 6.579 85.946 0.780 0.760 2.072 O15 N7R 13 N7R N16 N16 N 0 1 N N N 29.995 4.715 86.101 2.492 1.003 0.678 N16 N7R 14 N7R C17 C17 C 0 1 N N N 29.480 4.271 84.835 2.980 1.132 -0.701 C17 N7R 15 N7R C18 C18 C 0 1 N N N 28.887 2.903 85.052 4.142 0.155 -0.907 C18 N7R 16 N7R C19 C19 C 0 1 N N N 30.020 2.057 85.537 5.208 0.404 0.162 C19 N7R 17 N7R C20 C20 C 0 1 N N N 30.304 2.496 86.950 4.609 0.158 1.549 C20 N7R 18 N7R C21 C21 C 0 1 N N N 30.926 3.877 86.827 3.452 1.140 1.783 C21 N7R 19 N7R N22 N22 N 0 1 N N N 29.579 0.687 85.501 6.336 -0.506 -0.051 N22 N7R 20 N7R C23 C23 C 0 1 N N N 30.199 -0.261 84.842 6.277 -1.852 -0.045 C23 N7R 21 N7R O24 O24 O 0 1 N N N 31.191 -0.107 84.196 5.269 -2.508 0.140 O24 N7R 22 N7R N25 N25 N 0 1 N N N 29.568 -1.406 85.004 7.502 -2.360 -0.276 N25 N7R 23 N7R C27 C27 C 0 1 Y N N 28.479 -1.193 85.799 8.393 -1.307 -0.439 C27 N7R 24 N7R N28 N28 N 0 1 Y N N 27.547 -1.988 86.236 9.693 -1.253 -0.681 N28 N7R 25 N7R C29 C29 C 0 1 Y N N 26.579 -1.554 86.990 10.327 -0.102 -0.796 C29 N7R 26 N7R C30 C30 C 0 1 Y N N 26.507 -0.237 87.343 9.658 1.100 -0.666 C30 N7R 27 N7R C31 C31 C 0 1 Y N N 27.473 0.629 86.900 8.294 1.095 -0.411 C31 N7R 28 N7R C32 C32 C 0 1 Y N N 28.480 0.139 86.114 7.652 -0.130 -0.301 C32 N7R 29 N7R C33 C33 C 0 1 N N N 28.460 7.592 88.922 -1.881 1.434 0.369 C33 N7R 30 N7R O34 O34 O 0 1 N N N 27.954 6.535 89.131 -1.409 2.516 0.091 O34 N7R 31 N7R N35 N35 N 0 1 N N N 27.905 8.710 89.323 -3.126 1.353 0.841 N35 N7R 32 N7R C36 C36 C 0 1 N N N 26.676 8.707 90.072 -3.919 2.572 1.014 C36 N7R 33 N7R C37 C37 C 0 1 N N N 27.189 8.348 91.447 -4.696 2.862 -0.272 C37 N7R 34 N7R F38 F38 F 0 1 N N N 28.196 7.449 91.220 -3.798 3.036 -1.330 F38 N7R 35 N7R F39 F39 F 0 1 N N N 27.709 9.419 92.155 -5.547 1.788 -0.554 F39 N7R 36 N7R F40 F40 F 0 1 N N N 26.218 7.747 92.209 -5.454 4.027 -0.106 F40 N7R 37 N7R C41 C41 C 0 1 N N N 28.531 9.988 89.052 -3.707 0.046 1.189 C41 N7R 38 N7R C42 C42 C 0 1 Y N N 30.319 12.285 91.075 -6.300 -1.577 -0.593 C42 N7R 39 N7R F43 F43 F 0 1 N N N 30.213 11.688 92.269 -6.430 -0.605 -1.523 F43 N7R 40 N7R H3 H3 H 0 1 N N N 31.030 15.244 89.678 -8.014 -4.155 0.756 H3 N7R 41 N7R H4 H4 H 0 1 N N N 30.614 13.943 87.653 -5.927 -4.350 2.047 H4 N7R 42 N7R H5 H5 H 0 1 N N N 30.005 11.585 87.826 -4.081 -2.770 1.651 H5 N7R 43 N7R H7 H7 H 0 1 N N N 29.479 9.732 90.957 -4.291 -0.012 -0.880 H7 N7R 44 N7R H9 H9 H 0 1 N N N 31.055 9.916 88.343 -2.432 -2.120 0.255 H9 N7R 45 N7R H9A H9A H 0 1 N N N 31.783 9.687 89.988 -3.059 -2.128 -1.400 H9A N7R 46 N7R H10 H10 H 0 1 N N N 31.761 7.591 88.861 -0.839 -1.222 -1.438 H10 N7R 47 N7R H10A H10A H 0 0 N N N 30.514 7.558 90.162 -1.982 0.100 -1.760 H10A N7R 48 N7R H11 H11 H 0 1 N N N 29.639 8.339 87.329 -1.106 -0.433 1.080 H11 N7R 49 N7R HN13 HN13 H 0 0 N N N 30.744 5.764 88.250 0.647 0.623 -1.010 HN13 N7R 50 N7R H17 H17 H 0 1 N N N 28.709 4.967 84.472 2.175 0.894 -1.397 H17 N7R 51 N7R H17A H17A H 0 0 N N N 30.289 4.222 84.091 3.325 2.151 -0.873 H17A N7R 52 N7R H18 H18 H 0 1 N N N 28.077 2.939 85.796 3.776 -0.868 -0.824 H18 N7R 53 N7R H18A H18A H 0 0 N N N 28.470 2.503 84.116 4.575 0.308 -1.895 H18A N7R 54 N7R H19 H19 H 0 1 N N N 30.929 2.155 84.926 5.556 1.435 0.095 H19 N7R 55 N7R H20 H20 H 0 1 N N N 29.377 2.535 87.541 4.239 -0.865 1.609 H20 N7R 56 N7R H20A H20A H 0 0 N N N 30.995 1.798 87.445 5.376 0.312 2.309 H20A N7R 57 N7R H21 H21 H 0 1 N N N 31.880 3.814 86.284 3.835 2.161 1.809 H21 N7R 58 N7R H21A H21A H 0 0 N N N 31.113 4.297 87.826 2.958 0.908 2.727 H21A N7R 59 N7R HN25 HN25 H 0 0 N N N 29.841 -2.284 84.611 7.724 -3.303 -0.320 HN25 N7R 60 N7R H29 H29 H 0 1 N N N 25.825 -2.243 87.340 11.389 -0.100 -0.994 H29 N7R 61 N7R H30 H30 H 0 1 N N N 25.698 0.118 87.964 10.191 2.034 -0.761 H30 N7R 62 N7R H31 H31 H 0 1 N N N 27.440 1.675 87.166 7.747 2.020 -0.305 H31 N7R 63 N7R H36 H36 H 0 1 N N N 26.168 9.683 90.053 -4.619 2.437 1.839 H36 N7R 64 N7R H36A H36A H 0 0 N N N 25.950 7.975 89.688 -3.256 3.409 1.234 H36A N7R 65 N7R H41 H41 H 0 1 N N N 27.813 10.801 89.235 -4.633 0.194 1.743 H41 N7R 66 N7R H41A H41A H 0 0 N N N 28.860 10.027 88.003 -3.000 -0.520 1.796 H41A N7R 67 # 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 N7R C2 F1 SING N N 1 N7R C3 C2 DOUB Y N 2 N7R C2 C42 SING Y N 3 N7R C4 C3 SING Y N 4 N7R C3 H3 SING N N 5 N7R C4 C5 DOUB Y N 6 N7R C4 H4 SING N N 7 N7R C5 C6 SING Y N 8 N7R C5 H5 SING N N 9 N7R C6 C7 SING N N 10 N7R C6 C42 DOUB Y N 11 N7R C41 C7 SING N N 12 N7R C9 C7 SING N N 13 N7R C7 H7 SING N N 14 N7R C10 C9 SING N N 15 N7R C9 H9 SING N N 16 N7R C9 H9A SING N N 17 N7R C11 C10 SING N N 18 N7R C10 H10 SING N N 19 N7R C10 H10A SING N N 20 N7R N13 C11 SING N N 21 N7R C11 C33 SING N N 22 N7R C11 H11 SING N N 23 N7R C14 N13 SING N N 24 N7R N13 HN13 SING N N 25 N7R O15 C14 DOUB N N 26 N7R N16 C14 SING N N 27 N7R C17 N16 SING N N 28 N7R N16 C21 SING N N 29 N7R C17 C18 SING N N 30 N7R C17 H17 SING N N 31 N7R C17 H17A SING N N 32 N7R C18 C19 SING N N 33 N7R C18 H18 SING N N 34 N7R C18 H18A SING N N 35 N7R N22 C19 SING N N 36 N7R C19 C20 SING N N 37 N7R C19 H19 SING N N 38 N7R C21 C20 SING N N 39 N7R C20 H20 SING N N 40 N7R C20 H20A SING N N 41 N7R C21 H21 SING N N 42 N7R C21 H21A SING N N 43 N7R C23 N22 SING N N 44 N7R N22 C32 SING N N 45 N7R O24 C23 DOUB N N 46 N7R C23 N25 SING N N 47 N7R N25 C27 SING N N 48 N7R N25 HN25 SING N N 49 N7R C27 C32 DOUB Y N 50 N7R C27 N28 SING Y N 51 N7R N28 C29 DOUB Y N 52 N7R C29 C30 SING Y N 53 N7R C29 H29 SING N N 54 N7R C31 C30 DOUB Y N 55 N7R C30 H30 SING N N 56 N7R C32 C31 SING Y N 57 N7R C31 H31 SING N N 58 N7R C33 O34 DOUB N N 59 N7R C33 N35 SING N N 60 N7R C41 N35 SING N N 61 N7R N35 C36 SING N N 62 N7R C36 C37 SING N N 63 N7R C36 H36 SING N N 64 N7R C36 H36A SING N N 65 N7R F38 C37 SING N N 66 N7R C37 F39 SING N N 67 N7R C37 F40 SING N N 68 N7R C41 H41 SING N N 69 N7R C41 H41A SING N N 70 N7R C42 F43 SING N N 71 # 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 N7R SMILES ACDLabs 12.01 "O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5" N7R SMILES_CANONICAL CACTVS 3.370 "Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CC[C@@H](CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)c1F" N7R SMILES CACTVS 3.370 "Fc1cccc([CH]2CC[CH](NC(=O)N3CC[CH](CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)c1F" N7R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)F)F)[C@@H]2CC[C@H](C(=O)N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccnc5NC4=O" N7R SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)F)F)C2CCC(C(=O)N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccnc5NC4=O" N7R InChI InChI 1.03 "InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1" N7R InChIKey InChI 1.03 CGDZXLJGHVKVIE-DNVCBOLYSA-N # 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 N7R "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide" N7R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N7R "Create component" 2010-06-11 RCSB N7R "Modify aromatic_flag" 2011-06-04 RCSB N7R "Modify descriptor" 2011-06-04 RCSB #