data_6EU # _chem_comp.id 6EU _chem_comp.name resiniferatoxin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H40 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RTX _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 628.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EU _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 5IRX _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 6EU CBT C1 C 0 1 N N N 119.283 143.912 125.047 7.987 -0.094 2.810 CBT 6EU 1 6EU OAH O1 O 0 1 N N N 118.032 143.301 125.340 8.514 -0.176 1.485 OAH 6EU 2 6EU CBQ C2 C 0 1 Y N N 118.159 141.959 125.221 7.629 -0.058 0.460 CBQ 6EU 3 6EU CBO C3 C 0 1 Y N N 118.143 141.098 126.307 6.282 0.133 0.724 CBO 6EU 4 6EU CBS C4 C 0 1 Y N N 118.302 141.470 123.939 8.074 -0.123 -0.858 CBS 6EU 5 6EU OAI O2 O 0 1 N N N 118.306 142.378 122.936 9.396 -0.305 -1.122 OAI 6EU 6 6EU CBR C5 C 0 1 Y N N 118.436 140.116 123.715 7.168 -0.002 -1.899 CBR 6EU 7 6EU CBP C6 C 0 1 Y N N 118.423 139.252 124.798 5.825 0.183 -1.628 CBP 6EU 8 6EU CBN C7 C 0 1 Y N N 118.273 139.735 126.089 5.383 0.253 -0.320 CBN 6EU 9 6EU CBM C8 C 0 1 N N N 118.269 138.837 127.146 3.918 0.454 -0.031 CBM 6EU 10 6EU CBK C9 C 0 1 N N N 117.127 139.133 128.111 3.238 -0.886 0.076 CBK 6EU 11 6EU OAG O3 O 0 1 N N N 117.197 140.067 128.901 3.878 -1.901 -0.068 OAG 6EU 12 6EU OAF O4 O 0 1 N N N 116.060 138.295 128.036 1.922 -0.953 0.331 OAF 6EU 13 6EU CBC C10 C 0 1 N N N 115.791 137.682 129.305 1.334 -2.277 0.421 CBC 6EU 14 6EU CAX C11 C 0 1 N N N 115.210 138.607 130.156 -0.140 -2.154 0.710 CAX 6EU 15 6EU CAS C12 C 0 1 N N N 113.999 139.141 129.706 -0.610 -0.969 0.820 CAS 6EU 16 6EU CAK C13 C 0 1 N N S 113.116 140.101 130.222 -2.033 -0.590 1.109 CAK 6EU 17 6EU CAU C14 C 0 1 N N N 115.925 138.854 131.333 -0.908 -3.419 0.836 CAU 6EU 18 6EU CAR C15 C 0 1 N N R 115.206 139.878 132.187 -2.321 -3.317 0.342 CAR 6EU 19 6EU OAD O5 O 0 1 N N N 115.229 141.136 131.526 -3.173 -3.130 1.473 OAD 6EU 20 6EU CAZ C16 C 0 1 N N N 115.755 140.091 133.427 -2.789 -4.570 -0.372 CAZ 6EU 21 6EU OAE O6 O 0 1 N N N 116.895 140.500 133.606 -2.569 -5.720 -0.042 OAE 6EU 22 6EU CBA C17 C 0 1 N N N 114.869 139.898 134.394 -3.559 -4.118 -1.535 CBA 6EU 23 6EU CBF C18 C 0 1 N N N 115.163 140.101 135.876 -4.340 -5.032 -2.445 CBF 6EU 24 6EU CAW C19 C 0 1 N N N 113.696 139.500 133.923 -3.462 -2.796 -1.712 CAW 6EU 25 6EU CAO C20 C 0 1 N N R 113.811 139.384 132.537 -2.549 -2.218 -0.674 CAO 6EU 26 6EU CAJ C21 C 0 1 N N R 112.704 139.986 131.711 -2.908 -0.857 -0.128 CAJ 6EU 27 6EU OAA O7 O 0 1 N N N 111.543 139.130 131.884 -2.639 0.123 -1.131 OAA 6EU 28 6EU CAN C22 C 0 1 N N R 112.291 141.400 132.168 -4.360 -0.780 0.336 CAN 6EU 29 6EU CAT C23 C 0 1 N N N 111.529 141.307 133.485 -5.309 -0.699 -0.869 CAT 6EU 30 6EU CAP C24 C 0 1 N N N 111.410 142.175 131.117 -4.611 0.463 1.161 CAP 6EU 31 6EU CAM C25 C 0 1 N N R 110.782 141.227 130.056 -3.492 1.466 1.208 CAM 6EU 32 6EU CAV C26 C 0 1 N N N 110.063 142.002 128.965 -3.765 2.497 2.268 CAV 6EU 33 6EU CBB C27 C 0 1 N N N 110.205 143.517 128.881 -3.989 3.742 1.928 CBB 6EU 34 6EU CBD C28 C 0 1 N N N 109.198 141.255 127.954 -3.782 2.098 3.721 CBD 6EU 35 6EU OAC O8 O 0 1 N N N 109.863 140.391 130.746 -3.492 2.085 -0.115 OAC 6EU 36 6EU CAL C29 C 0 1 N N R 111.805 140.216 129.427 -2.075 0.928 1.362 CAL 6EU 37 6EU OAB O9 O 0 1 N N N 111.124 138.990 129.577 -1.339 1.497 0.241 OAB 6EU 38 6EU CAQ C30 C 0 1 N N S 110.520 139.135 130.857 -2.370 1.471 -0.776 CAQ 6EU 39 6EU CAY C31 C 0 1 N N N 109.471 138.057 131.117 -1.947 2.279 -2.005 CAY 6EU 40 6EU CBE C32 C 0 1 Y N N 110.072 136.887 131.547 -1.571 3.676 -1.582 CBE 6EU 41 6EU CBG C33 C 0 1 Y N N 110.147 136.605 132.901 -0.265 3.964 -1.230 CBG 6EU 42 6EU CBI C34 C 0 1 Y N N 110.741 135.430 133.333 0.079 5.245 -0.842 CBI 6EU 43 6EU CBL C35 C 0 1 Y N N 111.264 134.539 132.411 -0.881 6.238 -0.806 CBL 6EU 44 6EU CBJ C36 C 0 1 Y N N 111.187 134.818 131.058 -2.186 5.951 -1.158 CBJ 6EU 45 6EU CBH C37 C 0 1 Y N N 110.590 135.993 130.626 -2.530 4.671 -1.552 CBH 6EU 46 6EU H1 H1 H 0 1 N N N 119.189 145.004 125.141 7.504 0.873 2.950 H1 6EU 47 6EU H2 H2 H 0 1 N N N 120.043 143.547 125.753 7.256 -0.889 2.961 H2 6EU 48 6EU H3 H3 H 0 1 N N N 119.584 143.657 124.020 8.797 -0.204 3.531 H3 6EU 49 6EU HBS H4 H 0 1 N N N 118.031 141.484 127.310 5.935 0.188 1.745 HBS 6EU 50 6EU HAI H5 H 0 1 N N N 118.202 143.250 123.298 9.658 -1.233 -1.196 HAI 6EU 51 6EU HBU H6 H 0 1 N N N 118.549 139.735 122.711 7.511 -0.052 -2.921 HBU 6EU 52 6EU HBT H7 H 0 1 N N N 118.531 138.190 124.635 5.120 0.277 -2.441 HBT 6EU 53 6EU H4 H8 H 0 1 N N N 118.151 137.817 126.751 3.804 0.996 0.908 H4 6EU 54 6EU H5 H9 H 0 1 N N N 119.225 138.913 127.686 3.464 1.028 -0.839 H5 6EU 55 6EU H6 H10 H 0 1 N N N 115.105 136.834 129.163 1.477 -2.803 -0.524 H6 6EU 56 6EU H7 H11 H 0 1 N N N 116.733 137.322 129.744 1.817 -2.836 1.223 H7 6EU 57 6EU H8 H12 H 0 1 N N N 113.675 138.727 128.762 0.095 -0.160 0.696 H8 6EU 58 6EU H9 H13 H 0 1 N N N 113.608 141.080 130.127 -2.411 -1.129 1.982 H9 6EU 59 6EU H10 H14 H 0 1 N N N 116.024 137.916 131.899 -0.400 -4.194 0.265 H10 6EU 60 6EU H11 H15 H 0 1 N N N 116.924 139.235 131.076 -0.931 -3.711 1.884 H11 6EU 61 6EU HAD H16 H 0 1 N N N 115.895 141.688 131.918 -3.126 -3.844 2.124 HAD 6EU 62 6EU H12 H17 H 0 1 N N N 114.261 139.874 136.464 -4.239 -6.061 -2.101 H12 6EU 63 6EU H13 H18 H 0 1 N N N 115.979 139.430 136.183 -5.392 -4.745 -2.431 H13 6EU 64 6EU H14 H19 H 0 1 N N N 115.461 141.145 136.051 -3.955 -4.949 -3.461 H14 6EU 65 6EU H15 H20 H 0 1 N N N 112.810 139.301 134.507 -3.949 -2.253 -2.510 H15 6EU 66 6EU H16 H21 H 0 1 N N N 113.809 138.309 132.302 -1.572 -2.079 -1.189 H16 6EU 67 6EU H17 H22 H 0 1 N N N 113.206 141.987 132.337 -4.627 -1.651 0.929 H17 6EU 68 6EU H18 H23 H 0 1 N N N 112.138 140.767 134.224 -5.184 -1.585 -1.491 H18 6EU 69 6EU H19 H24 H 0 1 N N N 111.314 142.320 133.857 -6.339 -0.645 -0.517 H19 6EU 70 6EU H20 H25 H 0 1 N N N 110.584 140.768 133.324 -5.078 0.191 -1.454 H20 6EU 71 6EU H21 H26 H 0 1 N N N 112.042 142.913 130.601 -5.498 0.955 0.765 H21 6EU 72 6EU H22 H27 H 0 1 N N N 110.600 142.695 131.650 -4.825 0.145 2.182 H22 6EU 73 6EU H24 H29 H 0 1 N N N 110.818 144.042 129.598 -4.185 4.483 2.689 H24 6EU 74 6EU H25 H30 H 0 1 N N N 109.693 144.065 128.104 -3.977 4.028 0.886 H25 6EU 75 6EU H27 H32 H 0 1 N N N 109.220 140.178 128.177 -2.780 2.201 4.137 H27 6EU 76 6EU H28 H33 H 0 1 N N N 108.163 141.621 128.016 -4.470 2.744 4.267 H28 6EU 77 6EU H29 H34 H 0 1 N N N 109.588 141.428 126.940 -4.108 1.062 3.809 H29 6EU 78 6EU H30 H35 H 0 1 N N N 112.003 140.471 128.376 -1.647 1.196 2.328 H30 6EU 79 6EU H31 H36 H 0 1 N N N 108.773 138.411 131.890 -1.090 1.799 -2.477 H31 6EU 80 6EU H32 H37 H 0 1 N N N 108.918 137.859 130.187 -2.774 2.324 -2.713 H32 6EU 81 6EU HBL H38 H 0 1 N N N 109.742 137.301 133.621 0.485 3.187 -1.257 HBL 6EU 82 6EU HBN H39 H 0 1 N N N 110.796 135.209 134.389 1.099 5.469 -0.567 HBN 6EU 83 6EU HBP H40 H 0 1 N N N 111.732 133.626 132.748 -0.612 7.239 -0.503 HBP 6EU 84 6EU HBO H41 H 0 1 N N N 111.591 134.121 130.339 -2.937 6.727 -1.130 HBO 6EU 85 6EU HBM H42 H 0 1 N N N 110.529 136.211 129.570 -3.550 4.446 -1.827 HBM 6EU 86 # # 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 6EU OAI CBS SING N N 1 6EU CBR CBS DOUB Y N 2 6EU CBR CBP SING Y N 3 6EU CBS CBQ SING Y N 4 6EU CBP CBN DOUB Y N 5 6EU CBT OAH SING N N 6 6EU CBQ OAH SING N N 7 6EU CBQ CBO DOUB Y N 8 6EU CBN CBO SING Y N 9 6EU CBN CBM SING N N 10 6EU CBM CBK SING N N 11 6EU CBD CAV SING N N 12 6EU OAF CBK SING N N 13 6EU OAF CBC SING N N 14 6EU CBK OAG DOUB N N 15 6EU CBB CAV DOUB N N 16 6EU CAV CAM SING N N 17 6EU CBC CAX SING N N 18 6EU CAL OAB SING N N 19 6EU CAL CAM SING N N 20 6EU CAL CAK SING N N 21 6EU OAB CAQ SING N N 22 6EU CAS CAX DOUB N N 23 6EU CAS CAK SING N N 24 6EU CAM OAC SING N N 25 6EU CAM CAP SING N N 26 6EU CAX CAU SING N N 27 6EU CAK CAJ SING N N 28 6EU CBH CBJ DOUB Y N 29 6EU CBH CBE SING Y N 30 6EU OAC CAQ SING N N 31 6EU CAQ CAY SING N N 32 6EU CAQ OAA SING N N 33 6EU CBJ CBL SING Y N 34 6EU CAP CAN SING N N 35 6EU CAY CBE SING N N 36 6EU CAU CAR SING N N 37 6EU OAD CAR SING N N 38 6EU CBE CBG DOUB Y N 39 6EU CAJ OAA SING N N 40 6EU CAJ CAN SING N N 41 6EU CAJ CAO SING N N 42 6EU CAN CAT SING N N 43 6EU CAR CAO SING N N 44 6EU CAR CAZ SING N N 45 6EU CBL CBI DOUB Y N 46 6EU CAO CAW SING N N 47 6EU CBG CBI SING Y N 48 6EU CAZ OAE DOUB N N 49 6EU CAZ CBA SING N N 50 6EU CAW CBA DOUB N N 51 6EU CBA CBF SING N N 52 6EU CBT H1 SING N N 53 6EU CBT H2 SING N N 54 6EU CBT H3 SING N N 55 6EU CBO HBS SING N N 56 6EU OAI HAI SING N N 57 6EU CBR HBU SING N N 58 6EU CBP HBT SING N N 59 6EU CBM H4 SING N N 60 6EU CBM H5 SING N N 61 6EU CBC H6 SING N N 62 6EU CBC H7 SING N N 63 6EU CAS H8 SING N N 64 6EU CAK H9 SING N N 65 6EU CAU H10 SING N N 66 6EU CAU H11 SING N N 67 6EU OAD HAD SING N N 68 6EU CBF H12 SING N N 69 6EU CBF H13 SING N N 70 6EU CBF H14 SING N N 71 6EU CAW H15 SING N N 72 6EU CAO H16 SING N N 73 6EU CAN H17 SING N N 74 6EU CAT H18 SING N N 75 6EU CAT H19 SING N N 76 6EU CAT H20 SING N N 77 6EU CAP H21 SING N N 78 6EU CAP H22 SING N N 79 6EU CBB H24 SING N N 80 6EU CBB H25 SING N N 81 6EU CBD H27 SING N N 82 6EU CBD H28 SING N N 83 6EU CBD H29 SING N N 84 6EU CAL H30 SING N N 85 6EU CAY H31 SING N N 86 6EU CAY H32 SING N N 87 6EU CBG HBL SING N N 88 6EU CBI HBN SING N N 89 6EU CBL HBP SING N N 90 6EU CBJ HBO SING N N 91 6EU CBH HBM SING N N 92 # # 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 6EU SMILES ACDLabs 12.01 "COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)\C(=C)C)O" 6EU InChI InChI 1.03 "InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1" 6EU InChIKey InChI 1.03 DSDNAKHZNJAGHN-MXTYGGKSSA-N 6EU SMILES_CANONICAL CACTVS 3.385 "COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]7C=C(C)C(=O)[C@@]7(O)C2)C(C)=C)ccc1O" 6EU SMILES CACTVS 3.385 "COc1cc(CC(=O)OCC2=C[CH]3[CH]4O[C]5(Cc6ccccc6)O[C]4(C[CH](C)[C]3(O5)[CH]7C=C(C)C(=O)[C]7(O)C2)C(C)=C)ccc1O" 6EU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)Cc6ccc(c(c6)OC)O)O)C)O[C@](O3)(O2)Cc7ccccc7)C(=C)C" 6EU SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)Cc6ccc(c(c6)OC)O)O)C)OC(O3)(O2)Cc7ccccc7)C(=C)C" # _pdbx_chem_comp_identifier.comp_id 6EU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6EU "Create component" 2016-03-23 RCSB 6EU "Initial release" 2016-05-25 RCSB 6EU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6EU _pdbx_chem_comp_synonyms.name RTX _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##