data_AM7 # _chem_comp.id AM7 _chem_comp.name "2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H35 F N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 610.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AM7 _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 2RFN _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 AM7 N1 N1 N 0 1 N N N 58.279 9.630 127.180 -10.871 -0.397 -0.652 N1 AM7 1 AM7 N3 N3 N 0 1 N N N 63.465 17.074 111.459 7.776 0.246 -0.125 N3 AM7 2 AM7 C4 C4 C 0 1 N N N 58.117 10.336 128.484 -11.756 -1.417 -1.234 C4 AM7 3 AM7 C5 C5 C 0 1 Y N N 64.590 16.785 108.271 10.409 -0.025 -0.368 C5 AM7 4 AM7 C6 C6 C 0 1 Y N N 65.761 16.471 108.957 10.888 0.860 0.579 C6 AM7 5 AM7 C7 C7 C 0 1 Y N N 66.852 15.953 108.254 11.568 1.996 0.181 C7 AM7 6 AM7 C8 C8 C 0 1 Y N N 66.771 15.743 106.877 11.769 2.246 -1.163 C8 AM7 7 AM7 C10 C10 C 0 1 Y N N 64.507 16.580 106.894 10.615 0.222 -1.712 C10 AM7 8 AM7 C13 C13 C 0 1 N N N 63.011 16.603 110.280 8.193 -0.958 0.159 C13 AM7 9 AM7 C15 C15 C 0 1 Y N N 61.514 13.616 116.424 1.417 0.570 0.554 C15 AM7 10 AM7 C17 C17 C 0 1 Y N N 62.109 13.359 114.073 3.410 0.295 -0.754 C17 AM7 11 AM7 C20 C20 C 0 1 Y N N 61.494 15.006 116.280 2.117 0.231 1.704 C20 AM7 12 AM7 C21 C21 C 0 1 Y N N 61.592 12.435 119.912 -2.186 0.184 0.262 C21 AM7 13 AM7 C22 C22 C 0 1 Y N N 60.257 12.054 120.054 -2.682 1.466 0.540 C22 AM7 14 AM7 C24 C24 C 0 1 Y N N 60.668 11.488 122.366 -4.915 0.668 0.143 C24 AM7 15 AM7 C26 C26 C 0 1 Y N N 62.451 12.351 121.010 -3.082 -0.859 -0.079 C26 AM7 16 AM7 C28 C28 C 0 1 Y N N 63.400 13.298 118.628 -0.387 -1.383 0.026 C28 AM7 17 AM7 C1 C1 C 0 1 N N N 57.065 9.014 126.551 -11.314 -0.033 0.701 C1 AM7 18 AM7 C2 C2 C 0 1 N N N 55.830 8.887 127.480 -12.751 0.494 0.637 C2 AM7 19 AM7 O1 O1 O 0 1 N N N 55.799 9.872 128.542 -13.591 -0.498 0.041 O1 AM7 20 AM7 C3 C3 C 0 1 N N N 56.989 9.736 129.330 -13.188 -0.877 -1.278 C3 AM7 21 AM7 C33 C33 C 0 1 N N N 58.859 10.596 126.217 -9.475 -0.855 -0.644 C33 AM7 22 AM7 C32 C32 C 0 1 N N N 60.240 10.109 125.781 -8.558 0.312 -0.269 C32 AM7 23 AM7 C31 C31 C 0 1 N N N 60.921 11.025 124.747 -7.105 -0.165 -0.261 C31 AM7 24 AM7 O3 O3 O 0 1 N N N 60.162 10.995 123.527 -6.248 0.924 0.089 O3 AM7 25 AM7 C25 C25 C 0 1 Y N N 61.995 11.869 122.229 -4.459 -0.589 -0.132 C25 AM7 26 AM7 C23 C23 C 0 1 Y N N 59.791 11.570 121.280 -4.025 1.699 0.479 C23 AM7 27 AM7 O2 O2 O 0 1 N N N 58.477 11.187 121.469 -4.506 2.941 0.749 O2 AM7 28 AM7 C35 C35 C 0 1 N N N 57.820 10.447 120.425 -3.550 3.948 1.087 C35 AM7 29 AM7 N4 N4 N 0 1 Y N N 63.726 12.730 120.911 -2.611 -2.083 -0.345 N4 AM7 30 AM7 C27 C27 C 0 1 Y N N 64.212 13.185 119.765 -1.327 -2.352 -0.300 C27 AM7 31 AM7 C29 C29 C 0 1 Y N N 62.062 12.923 118.688 -0.801 -0.093 0.309 C29 AM7 32 AM7 O4 O4 O 0 1 N N N 61.208 13.011 117.610 0.094 0.874 0.630 O4 AM7 33 AM7 C16 C16 C 0 1 Y N N 61.805 12.816 115.316 2.067 0.603 -0.674 C16 AM7 34 AM7 F1 F1 F 0 1 N N N 61.819 11.484 115.458 1.383 0.938 -1.791 F1 AM7 35 AM7 C19 C19 C 0 1 Y N N 61.798 15.554 115.024 3.459 -0.077 1.630 C19 AM7 36 AM7 C18 C18 C 0 1 Y N N 62.111 14.746 113.919 4.114 -0.049 0.399 C18 AM7 37 AM7 C11 C11 C 0 1 N N N 62.395 15.332 112.672 5.556 -0.382 0.318 C11 AM7 38 AM7 C12 C12 C 0 1 N N N 61.888 14.798 111.468 6.022 -1.689 0.625 C12 AM7 39 AM7 O5 O5 O 0 1 N N N 61.187 13.777 111.453 5.244 -2.565 0.962 O5 AM7 40 AM7 N2 N2 N 0 1 N N N 62.194 15.441 110.245 7.346 -1.937 0.534 N2 AM7 41 AM7 C34 C34 C 0 1 N N N 61.668 14.879 108.957 7.862 -3.273 0.842 C34 AM7 42 AM7 C14 C14 C 0 1 N N N 63.181 16.482 112.613 6.484 0.573 -0.059 C14 AM7 43 AM7 C30 C30 C 0 1 N N N 63.379 17.366 109.006 9.666 -1.263 0.065 C30 AM7 44 AM7 C9 C9 C 0 1 Y N N 65.590 16.054 106.203 11.290 1.361 -2.110 C9 AM7 45 AM7 H41 1H4 H 0 1 N N N 59.059 10.254 129.046 -11.425 -1.653 -2.245 H41 AM7 46 AM7 H42 2H4 H 0 1 N N N 57.862 11.385 128.273 -11.726 -2.317 -0.621 H42 AM7 47 AM7 H6 H6 H 0 1 N N N 65.825 16.627 110.024 10.730 0.665 1.629 H6 AM7 48 AM7 H7 H7 H 0 1 N N N 67.764 15.714 108.780 11.942 2.688 0.921 H7 AM7 49 AM7 H8 H8 H 0 1 N N N 67.616 15.343 106.337 12.301 3.134 -1.474 H8 AM7 50 AM7 H10 H10 H 0 1 N N N 63.599 16.831 106.365 10.241 -0.470 -2.452 H10 AM7 51 AM7 H17 H17 H 0 1 N N N 62.341 12.716 113.237 3.915 0.321 -1.709 H17 AM7 52 AM7 H20 H20 H 0 1 N N N 61.250 15.644 117.116 1.610 0.210 2.657 H20 AM7 53 AM7 H22 H22 H 0 1 N N N 59.582 12.133 119.215 -2.004 2.265 0.801 H22 AM7 54 AM7 H28 H28 H 0 1 N N N 63.814 13.676 117.705 0.664 -1.633 0.052 H28 AM7 55 AM7 H11 1H1 H 0 1 N N N 56.776 9.646 125.698 -11.277 -0.911 1.345 H11 AM7 56 AM7 H12 2H1 H 0 1 N N N 57.349 7.988 126.274 -10.660 0.742 1.102 H12 AM7 57 AM7 H21 1H2 H 0 1 N N N 54.926 9.017 126.867 -13.104 0.711 1.645 H21 AM7 58 AM7 H22A 2H2 H 0 0 N N N 55.883 7.897 127.957 -12.779 1.403 0.037 H22A AM7 59 AM7 H31 1H3 H 0 1 N N N 57.190 8.678 129.553 -13.229 -0.007 -1.934 H31 AM7 60 AM7 H32 2H3 H 0 1 N N N 56.893 10.249 130.299 -13.857 -1.650 -1.655 H32 AM7 61 AM7 H331 1H33 H 0 0 N N N 58.951 11.582 126.696 -9.360 -1.656 0.086 H331 AM7 62 AM7 H332 2H33 H 0 0 N N N 58.203 10.678 125.338 -9.208 -1.224 -1.634 H332 AM7 63 AM7 H321 1H32 H 0 0 N N N 60.124 9.112 125.330 -8.673 1.113 -0.999 H321 AM7 64 AM7 H322 2H32 H 0 0 N N N 60.878 10.101 126.677 -8.826 0.681 0.720 H322 AM7 65 AM7 H311 1H31 H 0 0 N N N 61.944 10.670 124.555 -6.990 -0.966 0.470 H311 AM7 66 AM7 H312 2H31 H 0 0 N N N 60.965 12.054 125.133 -6.837 -0.534 -1.250 H312 AM7 67 AM7 H25 H25 H 0 1 N N N 62.671 11.791 123.068 -5.155 -1.373 -0.390 H25 AM7 68 AM7 H351 1H35 H 0 0 N N N 57.652 11.104 119.559 -4.065 4.889 1.277 H351 AM7 69 AM7 H352 2H35 H 0 0 N N N 58.452 9.598 120.124 -3.004 3.645 1.980 H352 AM7 70 AM7 H353 3H35 H 0 0 N N N 56.853 10.073 120.794 -2.851 4.077 0.260 H353 AM7 71 AM7 H27 H27 H 0 1 N N N 65.251 13.474 119.706 -0.992 -3.355 -0.518 H27 AM7 72 AM7 H19 H19 H 0 1 N N N 61.791 16.627 114.904 4.003 -0.339 2.526 H19 AM7 73 AM7 H341 1H34 H 0 0 N N N 61.539 15.692 108.227 8.109 -3.331 1.902 H341 AM7 74 AM7 H342 2H34 H 0 0 N N N 62.381 14.141 108.561 7.104 -4.019 0.605 H342 AM7 75 AM7 H343 3H34 H 0 0 N N N 60.698 14.393 109.138 8.757 -3.462 0.250 H343 AM7 76 AM7 H14 H14 H 0 1 N N N 63.569 16.902 113.529 6.165 1.576 -0.299 H14 AM7 77 AM7 H301 1H30 H 0 0 N N N 63.614 18.404 109.285 9.827 -2.057 -0.664 H301 AM7 78 AM7 H302 2H30 H 0 0 N N N 62.519 17.292 108.324 10.034 -1.584 1.040 H302 AM7 79 AM7 H9 H9 H 0 1 N N N 65.518 15.885 105.139 11.447 1.556 -3.161 H9 AM7 80 # 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 AM7 C9 C8 DOUB Y N 1 AM7 C9 C10 SING Y N 2 AM7 C8 C7 SING Y N 3 AM7 C10 C5 DOUB Y N 4 AM7 C7 C6 DOUB Y N 5 AM7 C5 C6 SING Y N 6 AM7 C5 C30 SING N N 7 AM7 C34 N2 SING N N 8 AM7 C30 C13 SING N N 9 AM7 N2 C13 SING N N 10 AM7 N2 C12 SING N N 11 AM7 C13 N3 DOUB N N 12 AM7 O5 C12 DOUB N N 13 AM7 N3 C14 SING N N 14 AM7 C12 C11 SING N N 15 AM7 C14 C11 DOUB N N 16 AM7 C11 C18 SING N N 17 AM7 C18 C17 DOUB Y N 18 AM7 C18 C19 SING Y N 19 AM7 C17 C16 SING Y N 20 AM7 C19 C20 DOUB Y N 21 AM7 C16 F1 SING N N 22 AM7 C16 C15 DOUB Y N 23 AM7 C20 C15 SING Y N 24 AM7 C15 O4 SING N N 25 AM7 O4 C29 SING N N 26 AM7 C28 C29 DOUB Y N 27 AM7 C28 C27 SING Y N 28 AM7 C29 C21 SING Y N 29 AM7 C27 N4 DOUB Y N 30 AM7 C21 C22 DOUB Y N 31 AM7 C21 C26 SING Y N 32 AM7 C22 C23 SING Y N 33 AM7 C35 O2 SING N N 34 AM7 N4 C26 SING Y N 35 AM7 C26 C25 DOUB Y N 36 AM7 C23 O2 SING N N 37 AM7 C23 C24 DOUB Y N 38 AM7 C25 C24 SING Y N 39 AM7 C24 O3 SING N N 40 AM7 O3 C31 SING N N 41 AM7 C31 C32 SING N N 42 AM7 C32 C33 SING N N 43 AM7 C33 N1 SING N N 44 AM7 C1 N1 SING N N 45 AM7 C1 C2 SING N N 46 AM7 N1 C4 SING N N 47 AM7 C2 O1 SING N N 48 AM7 C4 C3 SING N N 49 AM7 O1 C3 SING N N 50 AM7 C4 H41 SING N N 51 AM7 C4 H42 SING N N 52 AM7 C6 H6 SING N N 53 AM7 C7 H7 SING N N 54 AM7 C8 H8 SING N N 55 AM7 C10 H10 SING N N 56 AM7 C17 H17 SING N N 57 AM7 C20 H20 SING N N 58 AM7 C22 H22 SING N N 59 AM7 C28 H28 SING N N 60 AM7 C1 H11 SING N N 61 AM7 C1 H12 SING N N 62 AM7 C2 H21 SING N N 63 AM7 C2 H22A SING N N 64 AM7 C3 H31 SING N N 65 AM7 C3 H32 SING N N 66 AM7 C33 H331 SING N N 67 AM7 C33 H332 SING N N 68 AM7 C32 H321 SING N N 69 AM7 C32 H322 SING N N 70 AM7 C31 H311 SING N N 71 AM7 C31 H312 SING N N 72 AM7 C25 H25 SING N N 73 AM7 C35 H351 SING N N 74 AM7 C35 H352 SING N N 75 AM7 C35 H353 SING N N 76 AM7 C27 H27 SING N N 77 AM7 C19 H19 SING N N 78 AM7 C34 H341 SING N N 79 AM7 C34 H342 SING N N 80 AM7 C34 H343 SING N N 81 AM7 C14 H14 SING N N 82 AM7 C30 H301 SING N N 83 AM7 C30 H302 SING N N 84 AM7 C9 H9 SING N N 85 # 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 AM7 SMILES ACDLabs 10.04 "O=C1N(C(=NC=C1c5ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(F)c5)Cc6ccccc6)C" AM7 SMILES_CANONICAL CACTVS 3.341 "COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6" AM7 SMILES CACTVS 3.341 "COc1cc2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)ccnc2cc1OCCCN6CCOCC6" AM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6" AM7 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6" AM7 InChI InChI 1.03 "InChI=1S/C35H35FN4O5/c1-39-34(19-24-7-4-3-5-8-24)38-23-27(35(39)41)25-9-10-31(28(36)20-25)45-30-11-12-37-29-22-33(32(42-2)21-26(29)30)44-16-6-13-40-14-17-43-18-15-40/h3-5,7-12,20-23H,6,13-19H2,1-2H3" AM7 InChIKey InChI 1.03 PEGWVOKOYYAQEV-UHFFFAOYSA-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 AM7 "SYSTEMATIC NAME" ACDLabs 10.04 "2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one" AM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-phenyl]-3-methyl-2-(phenylmethyl)pyrimidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AM7 "Create component" 2007-10-03 RCSB AM7 "Modify aromatic_flag" 2011-06-04 RCSB AM7 "Modify descriptor" 2011-06-04 RCSB #