data_NT5 # _chem_comp.id NT5 _chem_comp.name "[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-12 _chem_comp.pdbx_modified_date 2019-12-27 _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 420.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NT5 _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 6TP6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NT5 C1 C1 C 0 1 N N N 24.617 -4.571 94.589 3.375 -3.025 1.161 C1 NT5 1 NT5 C10 C2 C 0 1 Y N N 27.153 4.599 96.357 -6.369 0.498 -0.683 C10 NT5 2 NT5 C11 C3 C 0 1 Y N N 26.109 4.068 95.598 -5.943 -0.785 -0.393 C11 NT5 3 NT5 C12 C4 C 0 1 N N N 26.711 -2.267 94.965 -0.012 -1.246 1.020 C12 NT5 4 NT5 C13 C5 C 0 1 N N N 25.299 -2.277 97.095 2.332 -0.548 1.122 C13 NT5 5 NT5 C14 C6 C 0 1 Y N N 26.407 -1.692 97.943 1.886 0.861 1.124 C14 NT5 6 NT5 C15 C7 C 0 1 Y N N 26.283 -0.348 98.313 1.066 1.335 2.147 C15 NT5 7 NT5 C16 C8 C 0 1 Y N N 27.254 0.275 99.089 0.652 2.652 2.144 C16 NT5 8 NT5 C17 C9 C 0 1 Y N N 28.362 -0.443 99.511 1.046 3.508 1.130 C17 NT5 9 NT5 C18 C10 C 0 1 Y N N 28.494 -1.779 99.150 1.858 3.055 0.109 C18 NT5 10 NT5 C19 C11 C 0 1 Y N N 27.540 -2.452 98.369 2.291 1.733 0.098 C19 NT5 11 NT5 C2 C12 C 0 1 N N R 24.351 -3.108 95.009 1.849 -2.945 1.230 C2 NT5 12 NT5 C20 C13 C 0 1 Y N N 27.786 -3.918 98.030 3.168 1.244 -0.993 C20 NT5 13 NT5 C21 C14 C 0 1 Y N N 26.946 -5.993 97.321 4.226 -0.518 -2.028 C21 NT5 14 NT5 C22 C15 C 0 1 Y N N 28.207 -6.565 97.398 4.742 0.360 -2.969 C22 NT5 15 NT5 C23 C16 C 0 1 Y N N 29.236 -5.725 97.811 4.429 1.707 -2.861 C23 NT5 16 NT5 C24 C17 C 0 1 N N N 27.101 1.731 99.480 -0.235 3.160 3.251 C24 NT5 17 NT5 C3 C18 C 0 1 N N N 23.993 -2.231 93.789 1.240 -3.735 0.068 C3 NT5 18 NT5 C4 C19 C 0 1 N N N 25.200 -1.847 92.929 -0.278 -3.537 0.061 C4 NT5 19 NT5 C5 C20 C 0 1 N N R 26.346 -1.322 93.800 -0.600 -2.054 -0.140 C5 NT5 20 NT5 C6 C21 C 0 1 N N N 26.098 0.120 94.290 -2.118 -1.862 -0.179 C6 NT5 21 NT5 C7 C22 C 0 1 Y N N 27.151 1.982 95.478 -3.729 -0.157 -0.555 C7 NT5 22 NT5 C8 C23 C 0 1 Y N N 28.228 2.450 96.234 -4.083 1.154 -0.847 C8 NT5 23 NT5 C9 C24 C 0 1 Y N N 28.228 3.774 96.678 -5.424 1.490 -0.919 C9 NT5 24 NT5 F1 F1 F 0 1 N N N 27.120 5.883 96.769 -7.688 0.783 -0.743 F1 NT5 25 NT5 N1 N1 N 0 1 Y N N 26.091 2.785 95.158 -4.656 -1.074 -0.337 N1 NT5 26 NT5 N2 N2 N 0 1 N N N 25.482 -2.518 95.755 1.423 -1.543 1.124 N2 NT5 27 NT5 N3 N3 N 0 1 Y N N 26.735 -4.692 97.633 3.452 -0.049 -1.065 N3 NT5 28 NT5 N4 N4 N 0 1 Y N N 29.054 -4.412 98.128 3.645 2.110 -1.877 N4 NT5 29 NT5 O1 O1 O 0 1 N N N 27.174 0.666 95.049 -2.417 -0.498 -0.483 O1 NT5 30 NT5 O2 O2 O 0 1 N N N 24.236 -2.536 97.671 3.520 -0.809 1.118 O2 NT5 31 NT5 H12 H1 H 0 1 N N N 24.869 -5.168 95.478 3.805 -2.512 2.021 H12 NT5 32 NT5 H11 H2 H 0 1 N N N 23.716 -4.985 94.112 3.685 -4.070 1.168 H11 NT5 33 NT5 H13 H3 H 0 1 N N N 25.455 -4.601 93.878 3.722 -2.550 0.243 H13 NT5 34 NT5 H111 H4 H 0 0 N N N 25.276 4.709 95.349 -6.672 -1.560 -0.208 H111 NT5 35 NT5 H122 H5 H 0 0 N N N 27.099 -3.216 94.568 -0.152 -0.181 0.832 H122 NT5 36 NT5 H121 H6 H 0 0 N N N 27.474 -1.796 95.602 -0.510 -1.521 1.950 H121 NT5 37 NT5 H151 H7 H 0 0 N N N 25.419 0.214 97.991 0.755 0.672 2.941 H151 NT5 38 NT5 H171 H8 H 0 0 N N N 29.119 0.033 100.117 0.716 4.536 1.138 H171 NT5 39 NT5 H181 H9 H 0 0 N N N 29.366 -2.322 99.484 2.162 3.729 -0.679 H181 NT5 40 NT5 H21 H10 H 0 1 N N N 23.474 -3.115 95.672 1.504 -3.361 2.177 H21 NT5 41 NT5 H211 H11 H 0 0 N N N 26.111 -6.600 97.004 4.451 -1.573 -2.084 H211 NT5 42 NT5 H221 H12 H 0 0 N N N 28.380 -7.602 97.152 5.378 0.004 -3.767 H221 NT5 43 NT5 H231 H13 H 0 0 N N N 30.232 -6.135 97.884 4.815 2.418 -3.578 H231 NT5 44 NT5 H241 H14 H 0 0 N N N 26.556 1.800 100.433 0.382 3.545 4.063 H241 NT5 45 NT5 H243 H15 H 0 0 N N N 28.096 2.187 99.593 -0.872 3.958 2.869 H243 NT5 46 NT5 H242 H16 H 0 0 N N N 26.540 2.264 98.698 -0.857 2.345 3.622 H242 NT5 47 NT5 H32 H17 H 0 1 N N N 23.518 -1.308 94.153 1.657 -3.376 -0.874 H32 NT5 48 NT5 H31 H18 H 0 1 N N N 23.281 -2.786 93.160 1.469 -4.794 0.187 H31 NT5 49 NT5 H42 H19 H 0 1 N N N 25.545 -2.733 92.376 -0.717 -4.117 -0.750 H42 NT5 50 NT5 H41 H20 H 0 1 N N N 24.901 -1.064 92.217 -0.692 -3.872 1.012 H41 NT5 51 NT5 H51 H21 H 0 1 N N N 27.233 -1.278 93.151 -0.165 -1.712 -1.079 H51 NT5 52 NT5 H61 H22 H 0 1 N N N 25.934 0.761 93.411 -2.546 -2.508 -0.945 H61 NT5 53 NT5 H62 H23 H 0 1 N N N 25.195 0.122 94.918 -2.541 -2.120 0.792 H62 NT5 54 NT5 H81 H24 H 0 1 N N N 29.052 1.795 96.473 -3.322 1.899 -1.025 H81 NT5 55 NT5 H91 H25 H 0 1 N N N 29.052 4.154 97.264 -5.728 2.499 -1.153 H91 NT5 56 # # 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 NT5 C4 C3 SING N N 1 NT5 C4 C5 SING N N 2 NT5 C3 C2 SING N N 3 NT5 C5 C6 SING N N 4 NT5 C5 C12 SING N N 5 NT5 C6 O1 SING N N 6 NT5 C1 C2 SING N N 7 NT5 C12 N2 SING N N 8 NT5 C2 N2 SING N N 9 NT5 O1 C7 SING N N 10 NT5 N1 C7 DOUB Y N 11 NT5 N1 C11 SING Y N 12 NT5 C7 C8 SING Y N 13 NT5 C11 C10 DOUB Y N 14 NT5 N2 C13 SING N N 15 NT5 C8 C9 DOUB Y N 16 NT5 C10 C9 SING Y N 17 NT5 C10 F1 SING N N 18 NT5 C13 O2 DOUB N N 19 NT5 C13 C14 SING N N 20 NT5 C21 C22 DOUB Y N 21 NT5 C21 N3 SING Y N 22 NT5 C22 C23 SING Y N 23 NT5 N3 C20 DOUB Y N 24 NT5 C23 N4 DOUB Y N 25 NT5 C14 C15 DOUB Y N 26 NT5 C14 C19 SING Y N 27 NT5 C20 N4 SING Y N 28 NT5 C20 C19 SING N N 29 NT5 C15 C16 SING Y N 30 NT5 C19 C18 DOUB Y N 31 NT5 C16 C24 SING N N 32 NT5 C16 C17 DOUB Y N 33 NT5 C18 C17 SING Y N 34 NT5 C1 H12 SING N N 35 NT5 C1 H11 SING N N 36 NT5 C1 H13 SING N N 37 NT5 C11 H111 SING N N 38 NT5 C12 H122 SING N N 39 NT5 C12 H121 SING N N 40 NT5 C15 H151 SING N N 41 NT5 C17 H171 SING N N 42 NT5 C18 H181 SING N N 43 NT5 C2 H21 SING N N 44 NT5 C21 H211 SING N N 45 NT5 C22 H221 SING N N 46 NT5 C23 H231 SING N N 47 NT5 C24 H241 SING N N 48 NT5 C24 H243 SING N N 49 NT5 C24 H242 SING N N 50 NT5 C3 H32 SING N N 51 NT5 C3 H31 SING N N 52 NT5 C4 H42 SING N N 53 NT5 C4 H41 SING N N 54 NT5 C5 H51 SING N N 55 NT5 C6 H61 SING N N 56 NT5 C6 H62 SING N N 57 NT5 C8 H81 SING N N 58 NT5 C9 H91 SING N N 59 # # 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 NT5 InChI InChI 1.03 "InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1" NT5 InChIKey InChI 1.03 NPFDWHQSDBWQLH-QZTJIDSGSA-N NT5 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4" NT5 SMILES CACTVS 3.385 "C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4" NT5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C(=O)N2C[C@@H](CC[C@H]2C)COc3ccc(cn3)F)c4ncccn4" NT5 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C(=O)N2CC(CCC2C)COc3ccc(cn3)F)c4ncccn4" # _pdbx_chem_comp_identifier.comp_id NT5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NT5 "Create component" 2019-12-12 PDBE NT5 "Initial release" 2020-01-01 RCSB ##