data_918 # _chem_comp.id 918 _chem_comp.name "5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-31 _chem_comp.pdbx_modified_date 2017-02-17 _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 394.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 918 _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 5M8G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 918 C4 C1 C 0 1 Y N N 16.763 64.519 42.909 -0.417 0.871 0.145 C4 918 1 918 C5 C2 C 0 1 Y N N 16.663 63.503 43.856 0.510 1.893 0.342 C5 918 2 918 C6 C3 C 0 1 Y N N 17.146 63.785 45.130 1.865 1.569 0.336 C6 918 3 918 N1 N1 N 0 1 Y N N 17.685 64.959 45.426 2.227 0.304 0.144 N1 918 4 918 N3 N2 N 0 1 Y N N 17.320 65.676 43.256 0.023 -0.374 -0.041 N3 918 5 918 FAZ F1 F 0 1 N N N 15.990 67.364 41.481 -3.464 -2.113 -0.424 FAZ 918 6 918 CAO C4 C 0 1 N N N 15.073 66.494 41.408 -2.347 -1.287 -0.259 CAO 918 7 918 FBA F2 F 0 1 N N N 14.586 66.305 42.581 -1.611 -1.715 0.852 FBA 918 8 918 FBB F3 F 0 1 N N N 14.129 67.015 40.662 -1.545 -1.352 -1.403 FBB 918 9 918 CAN C5 C 0 1 Y N N 15.566 65.282 40.856 -2.801 0.134 -0.044 CAN 918 10 918 CAM C6 C 0 1 Y N N 15.278 64.958 39.533 -4.144 0.452 -0.026 CAM 918 11 918 CAL C7 C 0 1 Y N N 15.735 63.787 38.964 -4.526 1.776 0.175 CAL 918 12 918 NAP N3 N 0 1 N N N 15.456 63.502 37.708 -5.874 2.104 0.194 NAP 918 13 918 NAK N4 N 0 1 Y N N 16.469 62.938 39.658 -3.619 2.727 0.349 NAK 918 14 918 CAJ C8 C 0 1 Y N N 16.787 63.211 40.967 -2.329 2.464 0.338 CAJ 918 15 918 CAH C9 C 0 1 Y N N 16.340 64.366 41.587 -1.870 1.162 0.149 CAH 918 16 918 NAI N5 N 0 1 N N N 17.108 62.925 46.103 2.823 2.553 0.528 NAI 918 17 918 CAV C10 C 0 1 N N N 17.502 63.304 47.448 4.182 1.982 0.482 CAV 918 18 918 CAW C11 C 0 1 N N N 16.982 62.194 48.302 4.957 2.737 -0.619 CAW 918 19 918 CAX C12 C 0 1 N N N 17.104 61.003 47.389 4.175 4.071 -0.745 CAX 918 20 918 CAY C13 C 0 1 N N N 16.678 61.538 46.059 2.718 3.603 -0.507 CAY 918 21 918 C2 C14 C 0 1 Y N N 17.764 65.915 44.499 1.319 -0.642 -0.041 C2 918 22 918 NAG N6 N 0 1 N N N 18.311 67.106 44.802 1.737 -1.947 -0.238 NAG 918 23 918 CAQ C15 C 0 1 N N N 18.914 67.320 46.148 0.588 -2.846 -0.423 CAQ 918 24 918 CAR C16 C 0 1 N N N 19.901 68.452 46.169 1.095 -4.264 -0.696 CAR 918 25 918 OAS O1 O 0 1 N N N 19.457 69.539 45.397 1.939 -4.679 0.381 OAS 918 26 918 CAT C17 C 0 1 N N N 19.407 69.199 44.031 3.069 -3.826 0.589 CAT 918 27 918 CAU C18 C 0 1 N N N 18.341 68.165 43.768 2.581 -2.404 0.876 CAU 918 28 918 H1 H1 H 0 1 N N N 16.232 62.543 43.613 0.185 2.912 0.496 H1 918 29 918 H2 H2 H 0 1 N N N 14.684 65.638 38.940 -4.889 -0.316 -0.167 H2 918 30 918 H3 H3 H 0 1 N N N 15.874 62.627 37.464 -6.543 1.413 0.068 H3 918 31 918 H4 H4 H 0 1 N N N 14.465 63.442 37.592 -6.148 3.024 0.334 H4 918 32 918 H5 H5 H 0 1 N N N 17.396 62.513 41.522 -1.619 3.265 0.483 H5 918 33 918 H6 H6 H 0 1 N N N 18.596 63.380 47.528 4.675 2.122 1.444 H6 918 34 918 H7 H7 H 0 1 N N N 17.046 64.264 47.733 4.130 0.921 0.239 H7 918 35 918 H8 H8 H 0 1 N N N 15.935 62.370 48.590 5.985 2.920 -0.309 H8 918 36 918 H9 H9 H 0 1 N N N 17.595 62.067 49.207 4.932 2.181 -1.556 H9 918 37 918 H10 H10 H 0 1 N N N 16.442 60.188 47.715 4.488 4.780 0.021 H10 918 38 918 H11 H11 H 0 1 N N N 18.142 60.640 47.353 4.291 4.498 -1.741 H11 918 39 918 H12 H12 H 0 1 N N N 15.587 61.467 45.937 2.296 3.192 -1.424 H12 918 40 918 H13 H13 H 0 1 N N N 17.174 60.997 45.240 2.108 4.431 -0.147 H13 918 41 918 H14 H14 H 0 1 N N N 18.108 67.543 46.863 -0.023 -2.846 0.480 H14 918 42 918 H15 H15 H 0 1 N N N 19.430 66.398 46.453 -0.010 -2.504 -1.268 H15 918 43 918 H16 H16 H 0 1 N N N 20.861 68.096 45.766 0.248 -4.945 -0.777 H16 918 44 918 H17 H17 H 0 1 N N N 20.040 68.785 47.208 1.661 -4.275 -1.628 H17 918 45 918 H18 H18 H 0 1 N N N 20.383 68.794 43.725 3.648 -4.190 1.438 H18 918 46 918 H19 H19 H 0 1 N N N 19.184 70.102 43.444 3.693 -3.825 -0.304 H19 918 47 918 H20 H20 H 0 1 N N N 17.362 68.665 43.747 3.439 -1.739 0.978 H20 918 48 918 H21 H21 H 0 1 N N N 18.535 67.699 42.791 2.002 -2.397 1.799 H21 918 49 # 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 918 NAP CAL SING N N 1 918 CAL CAM DOUB Y N 2 918 CAL NAK SING Y N 3 918 CAM CAN SING Y N 4 918 NAK CAJ DOUB Y N 5 918 FBB CAO SING N N 6 918 CAN CAO SING N N 7 918 CAN CAH DOUB Y N 8 918 CAJ CAH SING Y N 9 918 CAO FAZ SING N N 10 918 CAO FBA SING N N 11 918 CAH C4 SING N N 12 918 C4 N3 DOUB Y N 13 918 C4 C5 SING Y N 14 918 N3 C2 SING Y N 15 918 CAU CAT SING N N 16 918 CAU NAG SING N N 17 918 C5 C6 DOUB Y N 18 918 CAT OAS SING N N 19 918 C2 NAG SING N N 20 918 C2 N1 DOUB Y N 21 918 NAG CAQ SING N N 22 918 C6 N1 SING Y N 23 918 C6 NAI SING N N 24 918 OAS CAR SING N N 25 918 CAY NAI SING N N 26 918 CAY CAX SING N N 27 918 NAI CAV SING N N 28 918 CAQ CAR SING N N 29 918 CAX CAW SING N N 30 918 CAV CAW SING N N 31 918 C5 H1 SING N N 32 918 CAM H2 SING N N 33 918 NAP H3 SING N N 34 918 NAP H4 SING N N 35 918 CAJ H5 SING N N 36 918 CAV H6 SING N N 37 918 CAV H7 SING N N 38 918 CAW H8 SING N N 39 918 CAW H9 SING N N 40 918 CAX H10 SING N N 41 918 CAX H11 SING N N 42 918 CAY H12 SING N N 43 918 CAY H13 SING N N 44 918 CAQ H14 SING N N 45 918 CAQ H15 SING N N 46 918 CAR H16 SING N N 47 918 CAR H17 SING N N 48 918 CAT H18 SING N N 49 918 CAT H19 SING N N 50 918 CAU H20 SING N N 51 918 CAU H21 SING N N 52 # 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 918 InChI InChI 1.03 "InChI=1S/C18H21F3N6O/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-3-1-2-4-26)25-17(24-14)27-5-7-28-8-6-27/h9-11H,1-8H2,(H2,22,23)" 918 InChIKey InChI 1.03 LAOJHMTYUJTJTR-UHFFFAOYSA-N 918 SMILES_CANONICAL CACTVS 3.385 "Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F" 918 SMILES CACTVS 3.385 "Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F" 918 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F" 918 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCCC4)C(F)(F)F" # 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 918 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-morpholin-4-yl-6-pyrrolidin-1-yl-pyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 918 "Create component" 2016-10-31 EBI 918 "Initial release" 2017-02-22 RCSB #