data_750
# 
_chem_comp.id                                    750 
_chem_comp.name                                  "5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H47 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-01-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        709.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     750 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1NL6 
_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 
750 C1   C1   C 0 1 N N N -34.884 -6.894  45.101 11.851 -3.524 0.789  C1   750 1  
750 O2   O2   O 0 1 N N N -34.984 -5.427  44.947 10.920 -4.591 0.972  O2   750 2  
750 C3   C3   C 0 1 N N N -33.755 -4.688  45.342 9.637  -4.000 1.178  C3   750 3  
750 C4   C4   C 0 1 N N N -32.485 -5.202  44.551 9.220  -3.224 -0.072 C4   750 4  
750 N5   N5   N 0 1 N N N -32.375 -6.730  44.659 10.165 -2.124 -0.304 N5   750 5  
750 C6   C6   C 0 1 N N N -33.652 -7.496  44.325 11.491 -2.735 -0.470 C6   750 6  
750 C7   C7   C 0 1 N N N -31.187 -7.318  43.899 9.810  -1.529 -1.600 C7   750 7  
750 C8   C8   C 0 1 N N N -30.236 -6.325  43.162 8.344  -1.093 -1.575 C8   750 8  
750 O9   O9   O 0 1 N N N -29.197 -7.152  42.512 8.174  -0.045 -0.619 O9   750 9  
750 C10  C10  C 0 1 Y N N -28.088 -6.777  41.710 6.859  0.299  -0.642 C10  750 10 
750 C11  C11  C 0 1 Y N N -27.869 -7.283  40.384 6.394  1.300  0.189  C11  750 11 
750 C12  C12  C 0 1 Y N N -26.703 -6.872  39.665 5.042  1.647  0.159  C12  750 12 
750 C13  C13  C 0 1 Y N N -25.757 -5.959  40.268 4.160  0.981  -0.712 C13  750 13 
750 C14  C14  C 0 1 Y N N -25.983 -5.447  41.594 4.649  -0.022 -1.540 C14  750 14 
750 C15  C15  C 0 1 Y N N -27.146 -5.862  42.307 5.984  -0.357 -1.504 C15  750 15 
750 C16  C16  C 0 1 Y N N -26.270 -7.204  38.391 4.227  2.629  0.874  C16  750 16 
750 C17  C17  C 0 1 Y N N -25.059 -6.508  38.183 2.962  2.482  0.404  C17  750 17 
750 O18  O18  O 0 1 Y N N -24.763 -5.760  39.342 2.933  1.511  -0.533 O18  750 18 
750 C19  C19  C 0 1 N N N -24.184 -6.486  36.940 1.799  3.267  0.844  C19  750 19 
750 O20  O20  O 0 1 N N N -23.173 -5.789  36.964 1.932  4.124  1.698  O20  750 20 
750 N21  N21  N 0 1 N N N -24.545 -7.183  35.819 0.587  3.039  0.301  N21  750 21 
750 C22  C22  C 0 1 N N S -23.762 -7.103  34.535 -0.571 3.821  0.739  C22  750 22 
750 C23  C23  C 0 1 N N N -24.331 -8.040  33.431 -0.629 5.132  -0.048 C23  750 23 
750 C24  C24  C 0 1 N N N -24.600 -9.545  33.663 0.592  5.988  0.297  C24  750 24 
750 C25  C25  C 0 1 N N N -25.443 -10.068 32.474 0.600  7.241  -0.581 C25  750 25 
750 C26  C26  C 0 1 N N N -23.300 -10.383 33.727 0.528  6.397  1.770  C26  750 26 
750 C27  C27  C 0 1 N N N -23.857 -5.604  34.083 -1.832 3.033  0.495  C27  750 27 
750 O28  O28  O 0 1 N N N -24.923 -4.960  34.274 -1.769 1.926  0.002  O28  750 28 
750 N29  N29  N 0 1 N N N -22.801 -5.005  33.496 -3.029 3.557  0.823  N29  750 29 
750 C30  C30  C 0 1 N N S -22.893 -3.584  33.057 -4.255 2.790  0.585  C30  750 30 
750 O32  O32  O 0 1 N N N -22.953 -2.111  31.169 -4.400 4.012  -1.401 O32  750 31 
750 C33  C33  C 0 1 N N N -21.506 -3.999  30.881 -5.514 1.934  -1.539 C33  750 32 
750 N34  N34  N 0 1 N N N -20.298 -3.152  31.194 -6.521 1.353  -0.627 N34  750 33 
750 C35  C35  C 0 1 N N N -19.517 -3.441  32.441 -7.237 2.201  0.297  C35  750 34 
750 C36  C36  C 0 1 N N N -20.291 -3.383  33.788 -6.483 2.317  1.622  C36  750 35 
750 C37  C37  C 0 1 N N N -21.747 -2.780  33.787 -5.342 3.258  1.562  C37  750 36 
750 C38  C38  C 0 1 N N N -19.955 -2.112  30.357 -6.771 0.029  -0.658 C38  750 37 
750 O39  O39  O 0 1 N N N -20.410 -2.113  29.195 -7.597 -0.449 0.091  O39  750 38 
750 C40  C40  C 0 1 N N N -19.058 -0.885  30.734 -6.024 -0.857 -1.621 C40  750 39 
750 C41  C41  C 0 1 Y N N -19.026 0.288   29.710 -6.486 -2.282 -1.455 C41  750 40 
750 C42  C42  C 0 1 Y N N -19.789 1.468   29.945 -7.549 -2.755 -2.203 C42  750 41 
750 C43  C43  C 0 1 Y N N -19.776 2.547   29.014 -7.979 -4.061 -2.056 C43  750 42 
750 C44  C44  C 0 1 Y N N -18.986 2.457   27.824 -7.348 -4.901 -1.160 C44  750 43 
750 C45  C45  C 0 1 Y N N -18.175 1.279   27.527 -6.277 -4.430 -0.404 C45  750 44 
750 C46  C46  C 0 1 Y N N -18.239 0.202   28.526 -5.845 -3.114 -0.560 C46  750 45 
750 C47  C47  C 0 1 Y N N -17.353 1.183   26.328 -5.595 -5.327 0.561  C47  750 46 
750 C48  C48  C 0 1 Y N N -16.357 0.106   26.136 -5.361 -6.658 0.221  C48  750 47 
750 C49  C49  C 0 1 Y N N -15.582 0.062   24.943 -4.724 -7.483 1.131  C49  750 48 
750 C50  C50  C 0 1 Y N N -15.780 1.074   23.937 -4.341 -6.950 2.354  C50  750 49 
750 C51  C51  C 0 1 Y N N -16.752 2.102   24.165 -4.605 -5.620 2.625  C51  750 50 
750 N52  N52  N 0 1 Y N N -17.473 2.114   25.312 -5.208 -4.855 1.739  N52  750 51 
750 C31  C31  C 0 1 N N N -22.826 -3.476  31.530 -4.696 2.994  -0.823 C31  750 52 
750 HC11 1HC1 H 0 0 N N N -35.833 -7.396  44.800 12.856 -3.933 0.686  HC11 750 53 
750 HC12 2HC1 H 0 0 N N N -34.862 -7.185  46.177 11.817 -2.861 1.654  HC12 750 54 
750 HC31 1HC3 H 0 0 N N N -33.592 -4.729  46.444 8.906  -4.783 1.379  HC31 750 55 
750 HC32 2HC3 H 0 0 N N N -33.888 -3.587  45.227 9.683  -3.321 2.029  HC32 750 56 
750 HC41 1HC4 H 0 0 N N N -31.551 -4.693  44.886 8.218  -2.818 0.071  HC41 750 57 
750 HC42 2HC4 H 0 0 N N N -32.488 -4.859  43.490 9.222  -3.893 -0.932 HC42 750 58 
750 HC61 1HC6 H 0 0 N N N -33.835 -7.534  43.226 11.476 -3.408 -1.328 HC61 750 59 
750 HC62 2HC6 H 0 0 N N N -33.539 -8.589  44.514 12.233 -1.954 -0.634 HC62 750 60 
750 HC71 1HC7 H 0 0 N N N -31.555 -8.081  43.174 9.957  -2.265 -2.390 HC71 750 61 
750 HC72 2HC7 H 0 0 N N N -30.588 -7.956  44.590 10.444 -0.662 -1.788 HC72 750 62 
750 HC81 1HC8 H 0 0 N N N -29.820 -5.533  43.828 7.717  -1.941 -1.300 HC81 750 63 
750 HC82 2HC8 H 0 0 N N N -30.767 -5.645  42.456 8.055  -0.733 -2.563 HC82 750 64 
750 H11  H11  H 0 1 N N N -28.589 -7.980  39.923 7.072  1.809  0.858  H11  750 65 
750 H14  H14  H 0 1 N N N -25.272 -4.744  42.059 3.981  -0.539 -2.213 H14  750 66 
750 H15  H15  H 0 1 N N N -27.318 -5.473  43.325 6.357  -1.138 -2.151 H15  750 67 
750 H16  H16  H 0 1 N N N -26.783 -7.882  37.688 4.564  3.328  1.626  H16  750 68 
750 H21  H21  H 0 1 N N N -25.383 -7.752  35.938 0.482  2.356  -0.380 H21  750 69 
750 H22  H22  H 0 1 N N N -22.710 -7.437  34.696 -0.480 4.040  1.803  H22  750 70 
750 H231 1H23 H 0 0 N N N -23.663 -7.953  32.542 -1.538 5.673  0.214  H231 750 71 
750 H232 2H23 H 0 0 N N N -25.279 -7.584  33.062 -0.630 4.915  -1.116 H232 750 72 
750 H24  H24  H 0 1 N N N -25.124 -9.650  34.642 1.501  5.413  0.118  H24  750 73 
750 H251 1H25 H 0 0 N N N -24.970 -9.861  31.486 1.470  7.851  -0.335 H251 750 74 
750 H252 2H25 H 0 0 N N N -25.637 -11.153 32.641 0.646  6.949  -1.630 H252 750 75 
750 H253 3H25 H 0 0 N N N -26.378 -9.482  32.317 -0.309 7.816  -0.402 H253 750 76 
750 H261 1H26 H 0 0 N N N -22.601 -9.979  34.496 0.522  5.504  2.395  H261 750 77 
750 H262 2H26 H 0 0 N N N -23.494 -11.468 33.894 1.398  7.007  2.015  H262 750 78 
750 H263 3H26 H 0 0 N N N -22.677 -10.224 32.816 -0.380 6.972  1.948  H263 750 79 
750 H29  H29  H 0 1 N N N -21.976 -5.596  33.390 -3.079 4.442  1.216  H29  750 80 
750 H30  H30  H 0 1 N N N -23.876 -3.142  33.340 -4.054 1.732  0.749  H30  750 81 
750 H331 1H33 H 0 0 N N N -21.324 -5.062  31.163 -4.850 1.144  -1.891 H331 750 82 
750 H332 2H33 H 0 0 N N N -21.629 -4.116  29.779 -6.020 2.385  -2.392 H332 750 83 
750 H351 1H35 H 0 0 N N N -18.632 -2.764  32.491 -8.224 1.777  0.481  H351 750 84 
750 H352 2H35 H 0 0 N N N -19.014 -4.431  32.344 -7.350 3.193  -0.140 H352 750 85 
750 H361 1H36 H 0 0 N N N -19.673 -2.839  34.540 -6.111 1.331  1.900  H361 750 86 
750 H362 2H36 H 0 0 N N N -20.321 -4.404  34.235 -7.177 2.656  2.392  H362 750 87 
750 H371 1H37 H 0 0 N N N -22.058 -2.580  34.839 -4.907 3.350  2.557  H371 750 88 
750 H372 2H37 H 0 0 N N N -21.711 -1.745  33.374 -5.706 4.235  1.246  H372 750 89 
750 H401 1H40 H 0 0 N N N -18.018 -1.229  30.944 -6.219 -0.529 -2.642 H401 750 90 
750 H402 2H40 H 0 0 N N N -19.351 -0.500  31.739 -4.955 -0.796 -1.417 H402 750 91 
750 H42  H42  H 0 1 N N N -20.398 1.547   30.861 -8.046 -2.102 -2.905 H42  750 92 
750 H43  H43  H 0 1 N N N -20.376 3.450   29.214 -8.809 -4.425 -2.642 H43  750 93 
750 H44  H44  H 0 1 N N N -19.002 3.310   27.124 -7.684 -5.921 -1.045 H44  750 94 
750 H46  H46  H 0 1 N N N -17.662 -0.726  28.378 -5.015 -2.744 0.023  H46  750 95 
750 H48  H48  H 0 1 N N N -16.189 -0.677  26.895 -5.673 -7.041 -0.740 H48  750 96 
750 H49  H49  H 0 1 N N N -14.841 -0.742  24.801 -4.530 -8.519 0.895  H49  750 97 
750 H50  H50  H 0 1 N N N -15.194 1.062   23.003 -3.843 -7.568 3.086  H50  750 98 
750 H51  H51  H 0 1 N N N -16.951 2.907   23.437 -4.308 -5.202 3.576  H51  750 99 
# 
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 
750 C1  O2   SING N N 1   
750 C1  C6   SING N N 2   
750 C1  HC11 SING N N 3   
750 C1  HC12 SING N N 4   
750 O2  C3   SING N N 5   
750 C3  C4   SING N N 6   
750 C3  HC31 SING N N 7   
750 C3  HC32 SING N N 8   
750 C4  N5   SING N N 9   
750 C4  HC41 SING N N 10  
750 C4  HC42 SING N N 11  
750 N5  C6   SING N N 12  
750 N5  C7   SING N N 13  
750 C6  HC61 SING N N 14  
750 C6  HC62 SING N N 15  
750 C7  C8   SING N N 16  
750 C7  HC71 SING N N 17  
750 C7  HC72 SING N N 18  
750 C8  O9   SING N N 19  
750 C8  HC81 SING N N 20  
750 C8  HC82 SING N N 21  
750 O9  C10  SING N N 22  
750 C10 C11  DOUB Y N 23  
750 C10 C15  SING Y N 24  
750 C11 C12  SING Y N 25  
750 C11 H11  SING N N 26  
750 C12 C13  DOUB Y N 27  
750 C12 C16  SING Y N 28  
750 C13 C14  SING Y N 29  
750 C13 O18  SING Y N 30  
750 C14 C15  DOUB Y N 31  
750 C14 H14  SING N N 32  
750 C15 H15  SING N N 33  
750 C16 C17  DOUB Y N 34  
750 C16 H16  SING N N 35  
750 C17 O18  SING Y N 36  
750 C17 C19  SING N N 37  
750 C19 O20  DOUB N N 38  
750 C19 N21  SING N N 39  
750 N21 C22  SING N N 40  
750 N21 H21  SING N N 41  
750 C22 C23  SING N N 42  
750 C22 C27  SING N N 43  
750 C22 H22  SING N N 44  
750 C23 C24  SING N N 45  
750 C23 H231 SING N N 46  
750 C23 H232 SING N N 47  
750 C24 C25  SING N N 48  
750 C24 C26  SING N N 49  
750 C24 H24  SING N N 50  
750 C25 H251 SING N N 51  
750 C25 H252 SING N N 52  
750 C25 H253 SING N N 53  
750 C26 H261 SING N N 54  
750 C26 H262 SING N N 55  
750 C26 H263 SING N N 56  
750 C27 O28  DOUB N N 57  
750 C27 N29  SING N N 58  
750 N29 C30  SING N N 59  
750 N29 H29  SING N N 60  
750 C30 C37  SING N N 61  
750 C30 C31  SING N N 62  
750 C30 H30  SING N N 63  
750 O32 C31  DOUB N N 64  
750 C33 N34  SING N N 65  
750 C33 C31  SING N N 66  
750 C33 H331 SING N N 67  
750 C33 H332 SING N N 68  
750 N34 C35  SING N N 69  
750 N34 C38  SING N N 70  
750 C35 C36  SING N N 71  
750 C35 H351 SING N N 72  
750 C35 H352 SING N N 73  
750 C36 C37  SING N N 74  
750 C36 H361 SING N N 75  
750 C36 H362 SING N N 76  
750 C37 H371 SING N N 77  
750 C37 H372 SING N N 78  
750 C38 O39  DOUB N N 79  
750 C38 C40  SING N N 80  
750 C40 C41  SING N N 81  
750 C40 H401 SING N N 82  
750 C40 H402 SING N N 83  
750 C41 C42  DOUB Y N 84  
750 C41 C46  SING Y N 85  
750 C42 C43  SING Y N 86  
750 C42 H42  SING N N 87  
750 C43 C44  DOUB Y N 88  
750 C43 H43  SING N N 89  
750 C44 C45  SING Y N 90  
750 C44 H44  SING N N 91  
750 C45 C46  DOUB Y N 92  
750 C45 C47  SING N N 93  
750 C46 H46  SING N N 94  
750 C47 C48  DOUB Y N 95  
750 C47 N52  SING Y N 96  
750 C48 C49  SING Y N 97  
750 C48 H48  SING N N 98  
750 C49 C50  DOUB Y N 99  
750 C49 H49  SING N N 100 
750 C50 C51  SING Y N 101 
750 C50 H50  SING N N 102 
750 C51 N52  DOUB Y N 103 
750 C51 H51  SING N N 104 
# 
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 
750 SMILES           ACDLabs              10.04 O=C3CN(C(=O)Cc2cccc(c1ncccc1)c2)CCCC3NC(=O)C(NC(=O)c6oc5c(cc(OCCN4CCOCC4)cc5)c6)CC(C)C 
750 InChI            InChI                1.02b 
;InChI=1/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1/f/h42-43H
;
750 InChIKey         InChI                1.02b KRMYDWCAHQJBOD-QFUMVAFADV 
750 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[C@H]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6 
750 SMILES           CACTVS               3.341 CC(C)C[CH](NC(=O)c1oc2ccc(OCCN3CCOCC3)cc2c1)C(=O)N[CH]4CCCN(CC4=O)C(=O)Cc5cccc(c5)c6ccccn6 
750 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6 
750 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)NC1CCCN(CC1=O)C(=O)Cc2cccc(c2)c3ccccn3)NC(=O)c4cc5cc(ccc5o4)OCCN6CCOCC6 
# 
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 
750 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide             
750 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethanoyl]azepan-4-yl]amino]pentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide 
# 
