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 2011-06-04 _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 Y 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 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" 750 InChI InChI 1.03 ;InChI=1S/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 ; 750 InChIKey InChI 1.03 KRMYDWCAHQJBOD-HEVIKAOCSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 750 "Create component" 2003-01-07 RCSB 750 "Modify aromatic_flag" 2011-06-04 RCSB 750 "Modify descriptor" 2011-06-04 RCSB #