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                    2008-10-14 
_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 N N 1  
AM7 C9  C10  SING N N 2  
AM7 C8  C7   SING N N 3  
AM7 C10 C5   DOUB N N 4  
AM7 C7  C6   DOUB N 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 Y N 9  
AM7 N2  C13  SING N N 10 
AM7 N2  C12  SING Y N 11 
AM7 C13 N3   DOUB N N 12 
AM7 O5  C12  DOUB Y 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 Y N 17 
AM7 C18 C17  DOUB N N 18 
AM7 C18 C19  SING Y N 19 
AM7 C17 C16  SING N N 20 
AM7 C19 C20  DOUB Y N 21 
AM7 C16 F1   SING Y N 22 
AM7 C16 C15  DOUB Y N 23 
AM7 C20 C15  SING N N 24 
AM7 C15 O4   SING N N 25 
AM7 O4  C29  SING Y N 26 
AM7 C28 C29  DOUB Y N 27 
AM7 C28 C27  SING Y N 28 
AM7 C29 C21  SING N N 29 
AM7 C27 N4   DOUB N N 30 
AM7 C21 C22  DOUB N N 31 
AM7 C21 C26  SING N N 32 
AM7 C22 C23  SING N N 33 
AM7 C35 O2   SING N N 34 
AM7 N4  C26  SING N N 35 
AM7 C26 C25  DOUB N N 36 
AM7 C23 O2   SING N N 37 
AM7 C23 C24  DOUB N N 38 
AM7 C25 C24  SING N 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 Y N 50 
AM7 C4  H41  SING N N 51 
AM7 C4  H42  SING N N 52 
AM7 C6  H6   SING Y 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 Y N 58 
AM7 C22 H22  SING Y N 59 
AM7 C28 H28  SING N N 60 
AM7 C1  H11  SING Y N 61 
AM7 C1  H12  SING N N 62 
AM7 C2  H21  SING N N 63 
AM7 C2  H22A SING Y N 64 
AM7 C3  H31  SING Y N 65 
AM7 C3  H32  SING N N 66 
AM7 C33 H331 SING Y N 67 
AM7 C33 H332 SING Y 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 Y N 83 
AM7 C30 H302 SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b PEGWVOKOYYAQEV-UHFFFAOYAS                                                                                                                                                                             
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                                                                                                                              
# 
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 
# 
