data_37L # _chem_comp.id 37L _chem_comp.name "(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H47 N O11" _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 705.791 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 37L _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 4TW6 _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 37L CAD C1 C 0 1 N N N -12.026 8.626 -5.917 1.650 0.918 4.388 CAD 37L 1 37L OBE O1 O 0 1 N N N -13.233 7.851 -5.691 2.669 0.041 3.905 OBE 37L 2 37L CBS C2 C 0 1 Y N N -13.727 7.177 -6.748 3.195 0.320 2.682 CBS 37L 3 37L CAS C3 C 0 1 Y N N -13.127 7.142 -8.025 2.742 1.418 1.966 CAS 37L 4 37L CBU C4 C 0 1 Y N N -14.848 6.441 -6.594 4.190 -0.492 2.151 CBU 37L 5 37L OBG O2 O 0 1 N N N -15.476 6.417 -5.315 4.641 -1.567 2.853 OBG 37L 6 37L CAF C5 C 0 1 N N N -16.471 7.408 -5.263 3.946 -2.802 2.665 CAF 37L 7 37L CBT C6 C 0 1 Y N N -15.386 5.718 -7.589 4.724 -0.202 0.901 CBT 37L 8 37L OBF O3 O 0 1 N N N -16.550 4.974 -7.340 5.698 -0.994 0.376 OBF 37L 9 37L CAE C7 C 0 1 N N N -17.087 4.269 -8.413 6.200 -0.636 -0.913 CAE 37L 10 37L CAT C8 C 0 1 Y N N -14.773 5.662 -8.858 4.262 0.894 0.189 CAT 37L 11 37L CBP C9 C 0 1 Y N N -13.599 6.383 -9.034 3.280 1.706 0.725 CBP 37L 12 37L CBW C10 C 0 1 N N S -12.861 6.361 -10.379 2.781 2.896 -0.052 CBW 37L 13 37L CAW C11 C 0 1 N N N -13.766 6.990 -11.467 3.132 4.181 0.701 CAW 37L 14 37L CAK C12 C 0 1 N N N -13.089 7.026 -12.753 4.629 4.344 0.746 CAK 37L 15 37L CAA C13 C 0 1 N N N -12.958 8.088 -13.554 5.182 5.445 0.300 CAA 37L 16 37L CBL C14 C 0 1 N N N -12.561 4.884 -10.752 1.286 2.800 -0.212 CBL 37L 17 37L OAI O4 O 0 1 N N N -13.296 4.230 -11.459 0.681 1.873 0.282 OAI 37L 18 37L N N1 N 0 1 N N N -11.482 4.319 -10.182 0.620 3.746 -0.905 N 37L 19 37L CBB C15 C 0 1 N N N -10.681 4.946 -9.157 1.349 4.815 -1.602 CBB 37L 20 37L CAV C16 C 0 1 N N N -9.179 4.626 -9.303 0.903 4.840 -3.068 CAV 37L 21 37L CAU C17 C 0 1 N N N -8.937 3.147 -9.477 -0.620 4.972 -3.132 CAU 37L 22 37L CB C18 C 0 1 N N N -9.775 2.599 -10.592 -1.268 3.764 -2.451 CB 37L 23 37L CA C19 C 0 1 N N S -11.264 2.887 -10.411 -0.847 3.724 -0.983 CA 37L 24 37L C C20 C 0 1 N N N -11.741 1.998 -9.240 -1.369 2.464 -0.343 C 37L 25 37L O O5 O 0 1 N N N -11.429 0.843 -9.193 -1.845 2.503 0.767 O 37L 26 37L OBI O6 O 0 1 N N N -12.520 2.602 -8.400 -1.306 1.298 -1.005 OBI 37L 27 37L CBV C21 C 0 1 N N R -12.891 1.863 -7.142 -1.952 0.153 -0.388 CBV 37L 28 37L CBA C22 C 0 1 N N N -14.352 1.873 -7.012 -1.360 -1.136 -0.960 CBA 37L 29 37L CAY C23 C 0 1 N N N -14.886 0.783 -5.918 0.127 -1.214 -0.609 CAY 37L 30 37L CBM C24 C 0 1 Y N N -14.837 -0.578 -6.367 0.685 -2.533 -1.078 CBM 37L 31 37L CAQ C25 C 0 1 Y N N -15.939 -0.957 -7.185 0.777 -3.595 -0.199 CAQ 37L 32 37L CAO C26 C 0 1 Y N N -13.811 -1.462 -6.178 1.099 -2.679 -2.389 CAO 37L 33 37L CAP C27 C 0 1 Y N N -13.724 -2.729 -6.716 1.612 -3.887 -2.825 CAP 37L 34 37L CBQ C28 C 0 1 Y N N -14.766 -3.126 -7.551 1.712 -4.954 -1.947 CBQ 37L 35 37L OBC O7 O 0 1 N N N -14.687 -4.432 -8.141 2.217 -6.143 -2.374 OBC 37L 36 37L CAB C29 C 0 1 N N N -13.739 -5.364 -7.806 2.624 -6.221 -3.741 CAB 37L 37 37L CBR C30 C 0 1 Y N N -15.835 -2.231 -7.723 1.285 -4.810 -0.630 CBR 37L 38 37L OBD O8 O 0 1 N N N -17.019 -2.714 -8.424 1.382 -5.854 0.236 OBD 37L 39 37L CAC C31 C 0 1 N N N -18.115 -1.860 -8.235 0.925 -5.634 1.571 CAC 37L 40 37L CBO C32 C 0 1 Y N N -12.060 2.457 -6.017 -3.431 0.197 -0.674 CBO 37L 41 37L CAR C33 C 0 1 Y N N -11.105 1.726 -5.379 -4.336 -0.144 0.313 CAR 37L 42 37L CAN C34 C 0 1 Y N N -12.228 3.799 -5.739 -3.882 0.584 -1.922 CAN 37L 43 37L CAL C35 C 0 1 Y N N -11.460 4.375 -4.789 -5.239 0.626 -2.188 CAL 37L 44 37L CAM C36 C 0 1 Y N N -10.483 3.639 -4.166 -6.147 0.282 -1.206 CAM 37L 45 37L CBN C37 C 0 1 Y N N -10.333 2.275 -4.444 -5.697 -0.103 0.049 CBN 37L 46 37L OBH O9 O 0 1 N N N -9.354 1.487 -3.891 -6.589 -0.439 1.018 OBH 37L 47 37L CAX C38 C 0 1 N N N -8.438 2.114 -3.026 -7.974 -0.374 0.676 CAX 37L 48 37L CBJ C39 C 0 1 N N N -9.066 2.353 -1.760 -8.806 -0.778 1.866 CBJ 37L 49 37L OAJ O10 O 0 1 N N N -8.371 3.244 -1.165 -10.145 -0.791 1.776 OAJ 37L 50 37L OAG O11 O 0 1 N N N -10.146 1.837 -1.354 -8.267 -1.089 2.901 OAG 37L 51 37L H1 H1 H 0 1 N N N -11.729 9.124 -4.982 2.047 1.930 4.464 H1 37L 52 37L H2 H2 H 0 1 N N N -11.218 7.957 -6.249 0.806 0.910 3.698 H2 37L 53 37L H3 H3 H 0 1 N N N -12.216 9.384 -6.691 1.318 0.583 5.371 H3 37L 54 37L H4 H4 H 0 1 N N N -12.252 7.750 -8.201 1.969 2.049 2.378 H4 37L 55 37L H5 H5 H 0 1 N N N -16.956 7.390 -4.276 4.338 -3.548 3.356 H5 37L 56 37L H6 H6 H 0 1 N N N -16.014 8.395 -5.429 2.883 -2.653 2.855 H6 37L 57 37L H7 H7 H 0 1 N N N -17.221 7.215 -6.044 4.087 -3.145 1.640 H7 37L 58 37L H8 H8 H 0 1 N N N -17.990 3.733 -8.085 6.628 0.366 -0.871 H8 37L 59 37L H9 H9 H 0 1 N N N -17.350 4.971 -9.218 6.970 -1.348 -1.213 H9 37L 60 37L H10 H10 H 0 1 N N N -16.346 3.546 -8.784 5.386 -0.654 -1.638 H10 37L 61 37L H11 H11 H 0 1 N N N -15.200 5.081 -9.662 4.676 1.120 -0.783 H11 37L 62 37L H12 H12 H 0 1 N N N -11.920 6.925 -10.303 3.251 2.911 -1.035 H12 37L 63 37L H13 H13 H 0 1 N N N -14.026 8.016 -11.169 2.688 5.035 0.190 H13 37L 64 37L H14 H14 H 0 1 N N N -14.684 6.392 -11.561 2.742 4.124 1.718 H14 37L 65 37L H15 H15 H 0 1 N N N -12.648 6.102 -13.096 5.247 3.553 1.145 H15 37L 66 37L H16 H16 H 0 1 N N N -12.431 7.995 -14.492 4.564 6.236 -0.099 H16 37L 67 37L H17 H17 H 0 1 N N N -13.379 9.039 -13.263 6.255 5.562 0.332 H17 37L 68 37L H18 H18 H 0 1 N N N -10.817 6.036 -9.220 1.125 5.774 -1.136 H18 37L 69 37L H19 H19 H 0 1 N N N -11.024 4.590 -8.174 2.420 4.623 -1.547 H19 37L 70 37L H20 H20 H 0 1 N N N -8.652 4.970 -8.401 1.363 5.689 -3.574 H20 37L 71 37L H21 H21 H 0 1 N N N -8.785 5.157 -10.182 1.209 3.915 -3.557 H21 37L 72 37L H22 H22 H 0 1 N N N -9.195 2.627 -8.543 -0.927 5.885 -2.621 H22 37L 73 37L H23 H23 H 0 1 N N N -7.875 2.980 -9.708 -0.938 5.015 -4.174 H23 37L 74 37L H24 H24 H 0 1 N N N -9.631 1.509 -10.637 -2.353 3.845 -2.516 H24 37L 75 37L H25 H25 H 0 1 N N N -9.442 3.052 -11.537 -0.940 2.852 -2.949 H25 37L 76 37L H26 H26 H 0 1 N N N -11.796 2.576 -11.322 -1.248 4.594 -0.463 H26 37L 77 37L H27 H27 H 0 1 N N N -12.570 0.818 -7.267 -1.790 0.181 0.689 H27 37L 78 37L H28 H28 H 0 1 N N N -14.672 2.877 -6.696 -1.880 -1.995 -0.534 H28 37L 79 37L H29 H29 H 0 1 N N N -14.796 1.638 -7.991 -1.479 -1.141 -2.044 H29 37L 80 37L H30 H30 H 0 1 N N N -14.265 0.870 -5.014 0.659 -0.399 -1.099 H30 37L 81 37L H31 H31 H 0 1 N N N -15.930 1.027 -5.671 0.250 -1.131 0.471 H31 37L 82 37L H32 H32 H 0 1 N N N -16.783 -0.309 -7.370 0.454 -3.478 0.825 H32 37L 83 37L H33 H33 H 0 1 N N N -12.994 -1.138 -5.550 1.022 -1.848 -3.075 H33 37L 84 37L H34 H34 H 0 1 N N N -12.890 -3.381 -6.501 1.934 -3.999 -3.850 H34 37L 85 37L H35 H35 H 0 1 N N N -13.896 -6.277 -8.399 3.006 -7.220 -3.949 H35 37L 86 37L H36 H36 H 0 1 N N N -12.738 -4.960 -8.015 1.770 -6.017 -4.387 H36 37L 87 37L H37 H37 H 0 1 N N N -13.822 -5.603 -6.736 3.407 -5.486 -3.929 H37 37L 88 37L H38 H38 H 0 1 N N N -18.987 -2.256 -8.777 1.058 -6.544 2.156 H38 37L 89 37L H39 H39 H 0 1 N N N -18.349 -1.796 -7.162 1.498 -4.825 2.023 H39 37L 90 37L H40 H40 H 0 1 N N N -17.869 -0.858 -8.618 -0.132 -5.365 1.554 H40 37L 91 37L H41 H41 H 0 1 N N N -10.972 0.685 -5.635 -3.983 -0.443 1.289 H41 37L 92 37L H42 H42 H 0 1 N N N -12.964 4.381 -6.274 -3.174 0.855 -2.691 H42 37L 93 37L H43 H43 H 0 1 N N N -11.614 5.410 -4.521 -5.588 0.930 -3.164 H43 37L 94 37L H44 H44 H 0 1 N N N -9.824 4.116 -3.455 -7.206 0.315 -1.413 H44 37L 95 37L H45 H45 H 0 1 N N N -7.562 1.463 -2.884 -8.229 0.645 0.384 H45 37L 96 37L H46 H46 H 0 1 N N N -8.117 3.071 -3.463 -8.176 -1.051 -0.155 H46 37L 97 37L H47 H47 H 0 1 N N N -8.789 3.477 -0.345 -10.635 -1.057 2.566 H47 37L 98 # 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 37L CAA CAK DOUB N N 1 37L CAK CAW SING N N 2 37L CAW CBW SING N N 3 37L OAI CBL DOUB N N 4 37L CBL CBW SING N N 5 37L CBL N SING N N 6 37L CB CA SING N N 7 37L CB CAU SING N N 8 37L CA N SING N N 9 37L CA C SING N N 10 37L CBW CBP SING N N 11 37L N CBB SING N N 12 37L CAU CAV SING N N 13 37L CAV CBB SING N N 14 37L C O DOUB N N 15 37L C OBI SING N N 16 37L CBP CAT DOUB Y N 17 37L CBP CAS SING Y N 18 37L CAT CBT SING Y N 19 37L OBD CAC SING N N 20 37L OBD CBR SING N N 21 37L CAE OBF SING N N 22 37L OBI CBV SING N N 23 37L OBC CAB SING N N 24 37L OBC CBQ SING N N 25 37L CAS CBS DOUB Y N 26 37L CBR CBQ DOUB Y N 27 37L CBR CAQ SING Y N 28 37L CBT OBF SING N N 29 37L CBT CBU DOUB Y N 30 37L CBQ CAP SING Y N 31 37L CAQ CBM DOUB Y N 32 37L CBV CBA SING N N 33 37L CBV CBO SING N N 34 37L CBA CAY SING N N 35 37L CBS CBU SING Y N 36 37L CBS OBE SING N N 37 37L CAP CAO DOUB Y N 38 37L CBU OBG SING N N 39 37L CBM CAO SING Y N 40 37L CBM CAY SING N N 41 37L CBO CAN DOUB Y N 42 37L CBO CAR SING Y N 43 37L CAD OBE SING N N 44 37L CAN CAL SING Y N 45 37L CAR CBN DOUB Y N 46 37L OBG CAF SING N N 47 37L CAL CAM DOUB Y N 48 37L CBN CAM SING Y N 49 37L CBN OBH SING N N 50 37L OBH CAX SING N N 51 37L CAX CBJ SING N N 52 37L CBJ OAG DOUB N N 53 37L CBJ OAJ SING N N 54 37L CAD H1 SING N N 55 37L CAD H2 SING N N 56 37L CAD H3 SING N N 57 37L CAS H4 SING N N 58 37L CAF H5 SING N N 59 37L CAF H6 SING N N 60 37L CAF H7 SING N N 61 37L CAE H8 SING N N 62 37L CAE H9 SING N N 63 37L CAE H10 SING N N 64 37L CAT H11 SING N N 65 37L CBW H12 SING N N 66 37L CAW H13 SING N N 67 37L CAW H14 SING N N 68 37L CAK H15 SING N N 69 37L CAA H16 SING N N 70 37L CAA H17 SING N N 71 37L CBB H18 SING N N 72 37L CBB H19 SING N N 73 37L CAV H20 SING N N 74 37L CAV H21 SING N N 75 37L CAU H22 SING N N 76 37L CAU H23 SING N N 77 37L CB H24 SING N N 78 37L CB H25 SING N N 79 37L CA H26 SING N N 80 37L CBV H27 SING N N 81 37L CBA H28 SING N N 82 37L CBA H29 SING N N 83 37L CAY H30 SING N N 84 37L CAY H31 SING N N 85 37L CAQ H32 SING N N 86 37L CAO H33 SING N N 87 37L CAP H34 SING N N 88 37L CAB H35 SING N N 89 37L CAB H36 SING N N 90 37L CAB H37 SING N N 91 37L CAC H38 SING N N 92 37L CAC H39 SING N N 93 37L CAC H40 SING N N 94 37L CAR H41 SING N N 95 37L CAN H42 SING N N 96 37L CAL H43 SING N N 97 37L CAM H44 SING N N 98 37L CAX H45 SING N N 99 37L CAX H46 SING N N 100 37L OAJ H47 SING N N 101 # 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 37L SMILES ACDLabs 12.01 "O=C(N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc(OC)c(OC)c(OC)c4)C\C=C" 37L InChI InChI 1.03 ;InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31+/m0/s1 ; 37L InChIKey InChI 1.03 GTVAUHXUMYENSK-RWSKJCERSA-N 37L SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC" 37L SMILES CACTVS 3.385 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC" 37L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC=C)c4cc(c(c(c4)OC)OC)OC" 37L SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4cc(c(c(c4)OC)OC)OC" # 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 37L "SYSTEMATIC NAME" ACDLabs 12.01 "(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid" 37L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic 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 37L "Create component" 2014-07-01 EBI 37L "Modify descriptor" 2014-09-05 RCSB 37L "Initial release" 2014-11-26 RCSB #