data_37M # _chem_comp.id 37M _chem_comp.name "2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C63 H64 N2 O15" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-01 _chem_comp.pdbx_modified_date 2014-11-21 _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 1089.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4TW8 _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 37M CCR C1 C 0 1 N N N 6.751 -22.977 60.256 10.484 0.764 -0.460 CCR 37M 1 37M CCU C2 C 0 1 N N N 6.296 -23.747 59.187 10.209 -0.555 -0.880 CCU 37M 2 37M CBA C3 C 0 1 N N N 7.099 -24.772 58.668 11.212 -1.543 -0.824 CBA 37M 3 37M CAY C4 C 0 1 N N N 6.642 -25.547 57.601 10.941 -2.809 -1.229 CAY 37M 4 37M CCS C5 C 0 1 N N N 5.383 -25.295 57.045 9.657 -3.141 -1.708 CCS 37M 5 37M OAJ O1 O 0 1 N N N 4.978 -25.976 56.104 9.420 -4.286 -2.073 OAJ 37M 6 37M CBF C6 C 0 1 N N N 4.575 -24.275 57.551 8.651 -2.169 -1.769 CBF 37M 7 37M CCT C7 C 0 1 N N N 5.033 -23.507 58.621 8.915 -0.878 -1.359 CCT 37M 8 37M OBZ O2 O 0 1 N N N 4.254 -22.500 59.130 7.943 0.056 -1.420 OBZ 37M 9 37M CCW C8 C 0 1 Y N N 4.615 -21.853 60.285 8.142 1.332 -1.034 CCW 37M 10 37M CCV C9 C 0 1 Y N N 5.870 -22.085 60.853 9.399 1.744 -0.544 CCV 37M 11 37M CAZ C10 C 0 1 Y N N 6.224 -21.417 62.024 9.597 3.072 -0.141 CAZ 37M 12 37M CAX C11 C 0 1 Y N N 5.323 -20.527 62.612 8.571 3.966 -0.229 CAX 37M 13 37M CCF C12 C 0 1 Y N N 4.071 -20.302 62.028 7.327 3.567 -0.718 CCF 37M 14 37M OAL O3 O 0 1 N N N 3.170 -19.433 62.580 6.316 4.469 -0.800 OAL 37M 15 37M CCP C13 C 0 1 Y N N 3.696 -20.965 60.850 7.112 2.257 -1.116 CCP 37M 16 37M CBL C14 C 0 1 N N N 2.446 -20.752 60.249 5.761 1.839 -1.639 CBL 37M 17 37M NBR N1 N 0 1 N N N 2.625 -19.912 59.049 4.928 1.377 -0.526 NBR 37M 18 37M CCB C15 C 0 1 N N N 1.724 -19.805 58.057 3.671 0.951 -0.757 CCB 37M 19 37M OAG O4 O 0 1 N N N 0.638 -20.382 58.030 3.229 0.951 -1.886 OAG 37M 20 37M CBM C16 C 0 1 N N N 2.142 -18.870 56.918 2.814 0.475 0.388 CBM 37M 21 37M OBX O5 O 0 1 N N N 2.024 -19.539 55.654 1.534 0.079 -0.108 OBX 37M 22 37M CCG C17 C 0 1 Y N N 3.196 -20.034 55.161 0.634 -0.379 0.802 CCG 37M 23 37M CBC C18 C 0 1 Y N N 4.444 -19.579 55.612 -0.628 -0.780 0.390 CBC 37M 24 37M CAR C19 C 0 1 Y N N 3.138 -21.016 54.178 0.979 -0.450 2.144 CAR 37M 25 37M CAQ C20 C 0 1 Y N N 4.324 -21.534 53.661 0.064 -0.921 3.066 CAQ 37M 26 37M CAT C21 C 0 1 Y N N 5.567 -21.081 54.112 -1.193 -1.321 2.653 CAT 37M 27 37M CCH C22 C 0 1 Y N N 5.641 -20.103 55.109 -1.541 -1.245 1.317 CCH 37M 28 37M CCY C23 C 0 1 N N R 6.886 -19.595 55.574 -2.912 -1.682 0.870 CCY 37M 29 37M CBP C24 C 0 1 N N N 7.811 -20.620 56.306 -2.949 -3.207 0.754 CBP 37M 30 37M CBK C25 C 0 1 N N N 7.536 -20.724 57.828 -4.300 -3.642 0.182 CBK 37M 31 37M CCE C26 C 0 1 Y N N 8.398 -20.013 58.713 -4.336 -5.145 0.067 CCE 37M 32 37M CBB C27 C 0 1 Y N N 9.801 -19.944 58.600 -3.901 -5.759 -1.093 CBB 37M 33 37M CAS C28 C 0 1 Y N N 7.796 -19.359 59.788 -4.799 -5.905 1.124 CAS 37M 34 37M CAW C29 C 0 1 Y N N 8.538 -18.638 60.724 -4.834 -7.284 1.024 CAW 37M 35 37M CCJ C30 C 0 1 Y N N 9.927 -18.567 60.611 -4.405 -7.906 -0.137 CCJ 37M 36 37M OBS O6 O 0 1 N N N 10.716 -17.868 61.499 -4.439 -9.262 -0.237 OBS 37M 37 37M CAA C31 C 0 1 N N N 10.593 -18.301 62.892 -4.930 -9.983 0.895 CAA 37M 38 37M CCK C32 C 0 1 Y N N 10.566 -19.223 59.547 -3.933 -7.140 -1.199 CCK 37M 39 37M OBT O7 O 0 1 N N N 11.941 -19.106 59.473 -3.506 -7.746 -2.339 OBT 37M 40 37M CAB C33 C 0 1 N N N 12.693 -20.006 60.311 -3.036 -6.896 -3.388 CAB 37M 41 37M OBY O8 O 0 1 N N N 7.595 -19.009 54.446 -3.899 -1.246 1.841 OBY 37M 42 37M C C34 C 0 1 N N N 7.541 -17.639 54.367 -5.131 -0.978 1.380 C 37M 43 37M O O9 O 0 1 N N N 7.286 -16.908 55.324 -5.376 -1.102 0.204 O 37M 44 37M CA C35 C 0 1 N N S 7.856 -17.078 53.111 -6.208 -0.520 2.330 CA 37M 45 37M CB C36 C 0 1 N N N 7.115 -15.750 52.906 -7.434 -1.428 2.191 CB 37M 46 37M CBI C37 C 0 1 N N N 5.633 -16.023 52.668 -8.572 -0.878 3.054 CBI 37M 47 37M CBJ C38 C 0 1 N N N 5.468 -16.791 51.371 -8.951 0.523 2.568 CBJ 37M 48 37M CBQ C39 C 0 1 N N N 6.209 -18.130 51.437 -7.742 1.453 2.710 CBQ 37M 49 37M N N2 N 0 1 N N N 7.599 -18.010 51.974 -6.598 0.859 2.005 N 37M 50 37M CCD C40 C 0 1 N N N 8.642 -18.716 51.475 -5.923 1.563 1.075 CCD 37M 51 37M OAI O10 O 0 1 N N N 9.785 -18.624 51.922 -5.023 1.039 0.453 OAI 37M 52 37M CDA C41 C 0 1 N N S 8.366 -19.678 50.304 -6.287 3.000 0.807 CDA 37M 53 37M CCX C42 C 0 1 N N S 9.620 -19.789 49.385 -5.072 3.737 0.241 CCX 37M 54 37M CBN C43 C 0 1 N N N 9.438 -20.834 48.259 -5.478 5.160 -0.150 CBN 37M 55 37M CBH C44 C 0 1 N N N 10.672 -20.847 47.358 -4.207 5.957 -0.467 CBH 37M 56 37M CBG C45 C 0 1 N N N 10.880 -19.475 46.709 -3.413 6.137 0.828 CBG 37M 57 37M CAM C46 C 0 1 N N N 10.586 -18.410 47.574 -3.262 4.819 1.529 CAM 37M 58 37M CAN C47 C 0 1 N N N 9.973 -18.547 48.826 -3.988 3.779 1.278 CAN 37M 59 37M CCI C48 C 0 1 Y N N 7.987 -20.934 50.804 -7.417 3.056 -0.188 CCI 37M 60 37M CBE C49 C 0 1 Y N N 8.844 -21.678 51.626 -8.615 3.650 0.161 CBE 37M 61 37M CBD C50 C 0 1 Y N N 6.732 -21.444 50.464 -7.251 2.517 -1.450 CBD 37M 62 37M CCL C51 C 0 1 Y N N 6.332 -22.695 50.935 -8.288 2.566 -2.369 CCL 37M 63 37M OBU O11 O 0 1 N N N 5.114 -23.244 50.640 -8.124 2.034 -3.610 OBU 37M 64 37M CAC C52 C 0 1 N N N 4.984 -23.598 49.254 -6.856 1.442 -3.900 CAC 37M 65 37M CCQ C53 C 0 1 Y N N 7.190 -23.423 51.764 -9.496 3.157 -2.020 CCQ 37M 66 37M OBW O12 O 0 1 N N N 6.804 -24.652 52.225 -10.517 3.207 -2.919 OBW 37M 67 37M CAE C54 C 0 1 N N N 6.155 -24.608 53.500 -11.431 2.109 -2.925 CAE 37M 68 37M CCM C55 C 0 1 Y N N 8.448 -22.926 52.111 -9.657 3.703 -0.752 CCM 37M 69 37M OBV O13 O 0 1 N N N 9.240 -23.710 52.911 -10.836 4.288 -0.407 OBV 37M 70 37M CAD C56 C 0 1 N N N 9.636 -23.084 54.141 -10.931 4.827 0.913 CAD 37M 71 37M H2 H2 H 0 1 N N N 8.073 -24.962 59.094 12.197 -1.292 -0.458 H2 37M 72 37M H3 H3 H 0 1 N N N 7.259 -26.340 57.205 11.712 -3.564 -1.185 H3 37M 73 37M H4 H4 H 0 1 N N N 3.605 -24.083 57.118 7.669 -2.429 -2.138 H4 37M 74 37M H5 H5 H 0 1 N N N 7.191 -21.587 62.474 10.558 3.385 0.239 H5 37M 75 37M H7 H7 H 0 1 N N N 5.593 -20.010 63.521 8.723 4.990 0.082 H7 37M 76 37M H8 H8 H 0 1 N N N 3.539 -19.051 63.368 6.278 4.941 -1.643 H8 37M 77 37M H10 H10 H 0 1 N N N 1.778 -20.243 60.959 5.281 2.689 -2.124 H10 37M 78 37M H11 H11 H 0 1 N N N 2.006 -21.718 59.960 5.885 1.031 -2.360 H11 37M 79 37M H12 H12 H 0 1 N N N 3.473 -19.388 58.968 5.282 1.377 0.377 H12 37M 80 37M H13 H13 H 0 1 N N N 3.187 -18.560 57.068 3.295 -0.374 0.873 H13 37M 81 37M H14 H14 H 0 1 N N N 1.492 -17.982 56.921 2.690 1.283 1.109 H14 37M 82 37M H15 H15 H 0 1 N N N 4.482 -18.806 56.365 -0.897 -0.729 -0.655 H15 37M 83 37M H16 H16 H 0 1 N N N 2.184 -21.373 53.819 1.961 -0.138 2.467 H16 37M 84 37M H17 H17 H 0 1 N N N 4.282 -22.298 52.899 0.333 -0.982 4.110 H17 37M 85 37M H18 H18 H 0 1 N N N 6.474 -21.488 53.689 -1.906 -1.689 3.376 H18 37M 86 37M H19 H19 H 0 1 N N N 6.680 -18.790 56.295 -3.136 -1.238 -0.100 H19 37M 87 37M H20 H20 H 0 1 N N N 7.657 -21.612 55.856 -2.150 -3.541 0.092 H20 37M 88 37M H21 H21 H 0 1 N N N 8.857 -20.310 56.161 -2.813 -3.650 1.740 H21 37M 89 37M H22 H22 H 0 1 N N N 6.514 -20.357 58.002 -5.099 -3.309 0.843 H22 37M 90 37M H23 H23 H 0 1 N N N 7.594 -21.788 58.099 -4.436 -3.200 -0.805 H23 37M 91 37M H24 H24 H 0 1 N N N 10.297 -20.446 57.783 -3.536 -5.162 -1.916 H24 37M 92 37M H25 H25 H 0 1 N N N 6.723 -19.412 59.899 -5.134 -5.422 2.030 H25 37M 93 37M H26 H26 H 0 1 N N N 8.037 -18.134 61.537 -5.196 -7.877 1.852 H26 37M 94 37M H27 H27 H 0 1 N N N 11.254 -17.692 63.526 -5.956 -9.679 1.103 H27 37M 95 37M H28 H28 H 0 1 N N N 9.552 -18.177 63.224 -4.904 -11.052 0.683 H28 37M 96 37M H29 H29 H 0 1 N N N 10.881 -19.360 62.974 -4.305 -9.769 1.762 H29 37M 97 37M H30 H30 H 0 1 N N N 13.769 -19.825 60.172 -3.836 -6.223 -3.696 H30 37M 98 37M H31 H31 H 0 1 N N N 12.426 -19.835 61.364 -2.188 -6.313 -3.031 H31 37M 99 37M H32 H32 H 0 1 N N N 12.458 -21.045 60.037 -2.727 -7.505 -4.238 H32 37M 100 37M H33 H33 H 0 1 N N N 8.931 -16.844 53.101 -5.835 -0.563 3.353 H33 37M 101 37M H34 H34 H 0 1 N N N 7.536 -15.227 52.035 -7.749 -1.457 1.148 H34 37M 102 37M H35 H35 H 0 1 N N N 7.233 -15.123 53.802 -7.180 -2.435 2.523 H35 37M 103 37M H36 H36 H 0 1 N N N 5.089 -15.069 52.602 -9.438 -1.536 2.976 H36 37M 104 37M H37 H37 H 0 1 N N N 5.230 -16.618 53.501 -8.247 -0.826 4.093 H37 37M 105 37M H38 H38 H 0 1 N N N 5.876 -16.193 50.543 -9.251 0.475 1.521 H38 37M 106 37M H39 H39 H 0 1 N N N 4.398 -16.978 51.196 -9.777 0.906 3.166 H39 37M 107 37M H40 H40 H 0 1 N N N 5.641 -18.812 52.087 -7.975 2.425 2.275 H40 37M 108 37M H41 H41 H 0 1 N N N 6.262 -18.550 50.422 -7.496 1.573 3.765 H41 37M 109 37M H42 H42 H 0 1 N N N 7.547 -19.255 49.704 -6.599 3.475 1.738 H42 37M 110 37M H43 H43 H 0 1 N N N 10.449 -20.140 50.018 -4.708 3.210 -0.641 H43 37M 111 37M H44 H44 H 0 1 N N N 8.552 -20.575 47.661 -6.120 5.128 -1.031 H44 37M 112 37M H45 H45 H 0 1 N N N 9.301 -21.830 48.705 -6.012 5.629 0.676 H45 37M 113 37M H46 H46 H 0 1 N N N 10.537 -21.603 46.570 -3.604 5.413 -1.194 H46 37M 114 37M H47 H47 H 0 1 N N N 11.557 -21.100 47.960 -4.478 6.932 -0.873 H47 37M 115 37M H48 H48 H 0 1 N N N 11.931 -19.392 46.394 -2.426 6.537 0.594 H48 37M 116 37M H49 H49 H 0 1 N N N 10.226 -19.401 45.827 -3.938 6.835 1.480 H49 37M 117 37M H50 H50 H 0 1 N N N 10.851 -17.414 47.252 -2.501 4.734 2.291 H50 37M 118 37M H51 H51 H 0 1 N N N 9.760 -17.652 49.392 -3.800 2.881 1.848 H51 37M 119 37M H52 H52 H 0 1 N N N 9.816 -21.284 51.886 -8.740 4.074 1.147 H52 37M 120 37M H53 H53 H 0 1 N N N 6.069 -20.868 49.835 -6.312 2.057 -1.721 H53 37M 121 37M H54 H54 H 0 1 N N N 3.989 -24.032 49.078 -6.859 1.058 -4.920 H54 37M 122 37M H55 H55 H 0 1 N N N 5.106 -22.698 48.633 -6.072 2.192 -3.796 H55 37M 123 37M H56 H56 H 0 1 N N N 5.757 -24.334 48.990 -6.670 0.623 -3.204 H56 37M 124 37M H57 H57 H 0 1 N N N 5.875 -25.627 53.805 -10.891 1.188 -3.145 H57 37M 125 37M H58 H58 H 0 1 N N N 6.840 -24.178 54.245 -11.906 2.026 -1.947 H58 37M 126 37M H59 H59 H 0 1 N N N 5.251 -23.985 53.430 -12.193 2.274 -3.686 H59 37M 127 37M H60 H60 H 0 1 N N N 10.265 -23.776 54.720 -11.919 5.263 1.057 H60 37M 128 37M H61 H61 H 0 1 N N N 10.205 -22.169 53.920 -10.774 4.033 1.642 H61 37M 129 37M H62 H62 H 0 1 N N N 8.741 -22.826 54.726 -10.171 5.598 1.046 H62 37M 130 37M C1 C57 C 0 1 Y N N ? ? ? 13.930 2.241 -0.258 C1 37M 131 37M C2 C58 C 0 1 Y N N ? ? ? 14.325 1.852 1.011 C2 37M 132 37M C3 C59 C 0 1 Y N N ? ? ? 13.478 1.109 1.811 C3 37M 133 37M C4 C60 C 0 1 Y N N ? ? ? 12.218 0.745 1.343 C4 37M 134 37M C5 C61 C 0 1 Y N N ? ? ? 11.815 1.141 0.051 C5 37M 135 37M C6 C62 C 0 1 Y N N ? ? ? 12.683 1.896 -0.739 C6 37M 136 37M C7 C63 C 0 1 N N N ? ? ? 11.309 -0.050 2.194 C7 37M 137 37M O2 O14 O 0 1 N N N ? ? ? 10.211 -0.364 1.781 O2 37M 138 37M O1 O15 O 0 1 N N N ? ? ? 11.698 -0.426 3.427 O1 37M 139 37M H64 H64 H 0 1 N N N ? ? ? 14.601 2.822 -0.874 H64 37M 140 37M H65 H65 H 0 1 N N N ? ? ? 15.301 2.132 1.378 H65 37M 141 37M H66 H66 H 0 1 N N N ? ? ? 13.793 0.809 2.799 H66 37M 142 37M H67 H67 H 0 1 N N N ? ? ? 12.380 2.207 -1.729 H67 37M 143 37M H68 H68 H 0 1 N N N ? ? ? 11.069 -0.945 3.947 H68 37M 144 # 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 37M CBG CBH SING N N 1 37M CBG CAM SING N N 2 37M CBH CBN SING N N 3 37M CAM CAN DOUB N N 4 37M CBN CCX SING N N 5 37M CAN CCX SING N N 6 37M CAC OBU SING N N 7 37M CCX CDA SING N N 8 37M CDA CCI SING N N 9 37M CDA CCD SING N N 10 37M CBD CCI SING Y N 11 37M CBD CCL DOUB Y N 12 37M OBU CCL SING N N 13 37M CCI CBE DOUB Y N 14 37M CCL CCQ SING Y N 15 37M CBJ CBQ SING N N 16 37M CBJ CBI SING N N 17 37M CBQ N SING N N 18 37M CCD OAI DOUB N N 19 37M CCD N SING N N 20 37M CBE CCM SING Y N 21 37M CCQ CCM DOUB Y N 22 37M CCQ OBW SING N N 23 37M N CA SING N N 24 37M CCM OBV SING N N 25 37M OBW CAE SING N N 26 37M CBI CB SING N N 27 37M CB CA SING N N 28 37M OBV CAD SING N N 29 37M CA C SING N N 30 37M CAQ CAT DOUB Y N 31 37M CAQ CAR SING Y N 32 37M CAT CCH SING Y N 33 37M CAR CCG DOUB Y N 34 37M C OBY SING N N 35 37M C O DOUB N N 36 37M OBY CCY SING N N 37 37M CCH CCY SING N N 38 37M CCH CBC DOUB Y N 39 37M CCG CBC SING Y N 40 37M CCG OBX SING N N 41 37M CCY CBP SING N N 42 37M OBX CBM SING N N 43 37M OAJ CCS DOUB N N 44 37M CBP CBK SING N N 45 37M CBM CCB SING N N 46 37M CCS CBF SING N N 47 37M CCS CAY SING N N 48 37M CBF CCT DOUB N N 49 37M CAY CBA DOUB N N 50 37M CBK CCE SING N N 51 37M OAG CCB DOUB N N 52 37M CCB NBR SING N N 53 37M CBB CCE SING Y N 54 37M CBB CCK DOUB Y N 55 37M CCT OBZ SING N N 56 37M CCT CCU SING N N 57 37M CBA CCU SING N N 58 37M CCE CAS DOUB Y N 59 37M NBR CBL SING N N 60 37M OBZ CCW SING N N 61 37M CCU CCR DOUB N N 62 37M OBT CCK SING N N 63 37M OBT CAB SING N N 64 37M CCK CCJ SING Y N 65 37M CAS CAW SING Y N 66 37M CBL CCP SING N N 67 37M CCR CCV SING N N 68 37M CCW CCP DOUB Y N 69 37M CCW CCV SING Y N 70 37M CCJ CAW DOUB Y N 71 37M CCJ OBS SING N N 72 37M CCP CCF SING Y N 73 37M CCV CAZ DOUB Y N 74 37M OBS CAA SING N N 75 37M CAZ CAX SING Y N 76 37M CCF OAL SING N N 77 37M CCF CAX DOUB Y N 78 37M CBA H2 SING N N 79 37M CAY H3 SING N N 80 37M CBF H4 SING N N 81 37M CAZ H5 SING N N 82 37M CAX H7 SING N N 83 37M OAL H8 SING N N 84 37M CBL H10 SING N N 85 37M CBL H11 SING N N 86 37M NBR H12 SING N N 87 37M CBM H13 SING N N 88 37M CBM H14 SING N N 89 37M CBC H15 SING N N 90 37M CAR H16 SING N N 91 37M CAQ H17 SING N N 92 37M CAT H18 SING N N 93 37M CCY H19 SING N N 94 37M CBP H20 SING N N 95 37M CBP H21 SING N N 96 37M CBK H22 SING N N 97 37M CBK H23 SING N N 98 37M CBB H24 SING N N 99 37M CAS H25 SING N N 100 37M CAW H26 SING N N 101 37M CAA H27 SING N N 102 37M CAA H28 SING N N 103 37M CAA H29 SING N N 104 37M CAB H30 SING N N 105 37M CAB H31 SING N N 106 37M CAB H32 SING N N 107 37M CA H33 SING N N 108 37M CB H34 SING N N 109 37M CB H35 SING N N 110 37M CBI H36 SING N N 111 37M CBI H37 SING N N 112 37M CBJ H38 SING N N 113 37M CBJ H39 SING N N 114 37M CBQ H40 SING N N 115 37M CBQ H41 SING N N 116 37M CDA H42 SING N N 117 37M CCX H43 SING N N 118 37M CBN H44 SING N N 119 37M CBN H45 SING N N 120 37M CBH H46 SING N N 121 37M CBH H47 SING N N 122 37M CBG H48 SING N N 123 37M CBG H49 SING N N 124 37M CAM H50 SING N N 125 37M CAN H51 SING N N 126 37M CBE H52 SING N N 127 37M CBD H53 SING N N 128 37M CAC H54 SING N N 129 37M CAC H55 SING N N 130 37M CAC H56 SING N N 131 37M CAE H57 SING N N 132 37M CAE H58 SING N N 133 37M CAE H59 SING N N 134 37M CAD H60 SING N N 135 37M CAD H61 SING N N 136 37M CAD H62 SING N N 137 37M C1 C2 SING Y N 138 37M C2 C3 DOUB Y N 139 37M C3 C4 SING Y N 140 37M C4 C5 DOUB Y N 141 37M C5 C6 SING Y N 142 37M C6 C1 DOUB Y N 143 37M CCR C5 SING N N 144 37M C4 C7 SING N N 145 37M C7 O2 DOUB N N 146 37M C7 O1 SING N N 147 37M C1 H64 SING N N 148 37M C2 H65 SING N N 149 37M C3 H66 SING N N 150 37M C6 H67 SING N N 151 37M O1 H68 SING N N 152 # 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 37M SMILES ACDLabs 12.01 "O=C(N1CCCCC1C(=O)OC(c6cc(OCC(=O)NCc5c(O)ccc2c5OC=4C(=C2c3ccccc3C(=O)O)C=CC(=O)C=4)ccc6)CCc7ccc(OC)c(OC)c7)C(c8cc(OC)c(OC)c(OC)c8)C9C=CCCC9" 37M InChI InChI 1.03 ;InChI=1S/C63H64N2O15/c1-73-51-28-22-37(30-53(51)74-2)21-27-50(80-63(72)48-20-11-12-29-65(48)61(69)57(38-14-7-6-8-15-38)40-32-54(75-3)60(77-5)55(33-40)76-4)39-16-13-17-42(31-39)78-36-56(68)64-35-47-49(67)26-25-46-58(43-18-9-10-19-44(43)62(70)71)45-24-23-41(66)34-52(45)79-59(46)47/h7,9-10,13-14,16-19,22-26,28,30-34,38,48,50,57,67H,6,8,11-12,15,20-21,27,29,35-36H2,1-5H3,(H,64,68)(H,70,71)/t38-,48+,50-,57+/m1/s1 ; 37M InChIKey InChI 1.03 VYEGSGNDADHBPR-OQAOPSLVSA-N 37M SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC" 37M SMILES CACTVS 3.385 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC" 37M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)NCc3c(ccc4c3OC5=CC(=O)C=CC5=C4c6ccccc6C(=O)O)O)OC(=O)[C@@H]7CCCCN7C(=O)[C@H](c8cc(c(c(c8)OC)OC)OC)[C@H]9CCCC=C9" 37M SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)NCc3c(ccc4c3OC5=CC(=O)C=CC5=C4c6ccccc6C(=O)O)O)OC(=O)C7CCCCN7C(=O)C(c8cc(c(c(c8)OC)OC)OC)C9CCCC=C9" # 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 37M "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid" 37M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[[2-[3-[(1R)-1-[(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoylamino]methyl]-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 37M "Create component" 2014-07-01 EBI 37M "Modify descriptor" 2014-09-05 RCSB 37M "Initial release" 2014-11-26 RCSB #