data_34G # _chem_comp.id 34G _chem_comp.name emetine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H40 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3beta,14beta)-6',7',10,11-tetramethoxyemetan" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 480.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34G _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 3J7A _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 34G CAA CAA C 0 1 N N N 190.885 242.038 261.949 0.368 5.524 0.074 CAA 34G 1 34G CAJ CAJ C 0 1 N N N 191.603 241.476 263.189 0.663 4.178 0.740 CAJ 34G 2 34G CBE CBE C 0 1 N N S 190.657 240.765 264.187 -0.334 3.132 0.239 CBE 34G 3 34G CAQ CAQ C 0 1 N N N 190.110 239.447 263.580 -1.744 3.502 0.705 CAQ 34G 4 34G NBI NBI N 0 1 N N N 188.614 239.442 263.352 -2.700 2.488 0.257 NBI 34G 5 34G CAN CAN C 0 1 N N N 188.133 238.127 262.887 -2.810 2.449 -1.207 CAN 34G 6 34G CAM CAM C 0 1 N N N 186.629 237.995 262.889 -4.100 1.714 -1.576 CAM 34G 7 34G CAX CAX C 0 1 Y N N 186.157 238.175 264.170 -4.187 0.412 -0.821 CAX 34G 8 34G CAG CAG C 0 1 Y N N 185.129 237.358 264.644 -5.093 -0.542 -1.260 CAG 34G 9 34G CAZ CAZ C 0 1 Y N N 184.642 237.543 265.933 -5.212 -1.751 -0.598 CAZ 34G 10 34G OAT OAT O 0 1 N N N 183.646 236.771 266.467 -6.102 -2.684 -1.033 OAT 34G 11 34G CAC CAC C 0 1 N N N 182.336 237.367 266.420 -6.883 -2.349 -2.182 CAC 34G 12 34G CBB CBB C 0 1 Y N N 185.187 238.543 266.730 -4.418 -2.009 0.515 CBB 34G 13 34G OAV OAV O 0 1 N N N 184.692 238.700 267.991 -4.528 -3.194 1.173 OAV 34G 14 34G CAE CAE C 0 1 N N N 184.047 239.961 268.205 -3.680 -3.388 2.307 CAE 34G 15 34G CAI CAI C 0 1 Y N N 186.208 239.349 266.249 -3.515 -1.055 0.948 CAI 34G 16 34G CBD CBD C 0 1 Y N N 186.733 239.168 264.966 -3.398 0.155 0.280 CBD 34G 17 34G CBH CBH C 0 1 N N R 187.749 240.021 264.430 -2.392 1.158 0.786 CBH 34G 18 34G CAP CAP C 0 1 N N N 188.601 240.649 265.459 -0.993 0.729 0.333 CAP 34G 19 34G CBF CBF C 0 1 N N R 189.492 241.619 264.628 0.035 1.758 0.807 CBF 34G 20 34G CAO CAO C 0 1 N N N 189.836 242.945 265.379 1.427 1.357 0.312 CAO 34G 21 34G CBG CBG C 0 1 N N S 188.537 243.838 265.339 1.846 0.045 0.979 CBG 34G 22 34G NAR NAR N 0 1 N N N 188.731 245.236 264.869 1.968 0.255 2.425 NAR 34G 23 34G CAK CAK C 0 1 N N N 187.463 245.964 264.638 2.536 -0.942 3.066 CAK 34G 24 34G CAL CAL C 0 1 N N N 186.199 245.109 265.052 4.013 -1.041 2.684 CAL 34G 25 34G CAW CAW C 0 1 Y N N 186.433 244.440 266.273 4.168 -0.917 1.190 CAW 34G 26 34G CAF CAF C 0 1 Y N N 185.464 244.445 267.276 5.360 -1.329 0.614 CAF 34G 27 34G CBC CBC C 0 1 Y N N 187.666 243.792 266.476 3.160 -0.409 0.398 CBC 34G 28 34G CAH CAH C 0 1 Y N N 187.909 243.125 267.697 3.344 -0.308 -0.974 CAH 34G 29 34G CBA CBA C 0 1 Y N N 186.928 243.115 268.694 4.532 -0.716 -1.553 CBA 34G 30 34G OAU OAU O 0 1 N N N 187.093 242.502 269.909 4.706 -0.614 -2.898 OAU 34G 31 34G CAD CAD C 0 1 N N N 187.771 241.243 269.915 3.620 -0.075 -3.654 CAD 34G 32 34G CAY CAY C 0 1 Y N N 185.708 243.782 268.482 5.548 -1.232 -0.753 CAY 34G 33 34G OAS OAS O 0 1 N N N 184.771 243.771 269.490 6.719 -1.637 -1.313 OAS 34G 34 34G CAB CAB C 0 1 N N N 183.524 243.108 269.230 7.715 -2.155 -0.430 CAB 34G 35 34G H1 H1 H 0 1 N N N 191.618 242.526 261.290 1.078 6.270 0.432 H1 34G 36 34G H2 H2 H 0 1 N N N 190.394 241.217 261.406 0.461 5.422 -1.007 H2 34G 37 34G H3 H3 H 0 1 N N N 190.130 242.773 262.264 -0.646 5.838 0.324 H3 34G 38 34G H4 H4 H 0 1 N N N 192.361 240.753 262.853 1.676 3.864 0.491 H4 34G 39 34G H5 H5 H 0 1 N N N 192.097 242.309 263.711 0.570 4.280 1.821 H5 34G 40 34G H6 H6 H 0 1 N N N 191.247 240.503 265.078 -0.307 3.095 -0.850 H6 34G 41 34G H7 H7 H 0 1 N N N 190.357 238.623 264.266 -1.761 3.560 1.793 H7 34G 42 34G H8 H8 H 0 1 N N N 190.607 239.281 262.613 -2.021 4.470 0.287 H8 34G 43 34G H10 H10 H 0 1 N N N 188.550 237.352 263.546 -2.841 3.465 -1.601 H10 34G 44 34G H11 H11 H 0 1 N N N 188.494 237.969 261.860 -1.954 1.919 -1.626 H11 34G 45 34G H12 H12 H 0 1 N N N 186.193 238.757 262.226 -4.956 2.338 -1.320 H12 34G 46 34G H13 H13 H 0 1 N N N 186.348 236.993 262.531 -4.108 1.513 -2.647 H13 34G 47 34G H14 H14 H 0 1 N N N 184.714 236.586 264.013 -5.710 -0.340 -2.124 H14 34G 48 34G H15 H15 H 0 1 N N N 181.604 236.680 266.868 -7.549 -3.177 -2.422 H15 34G 49 34G H16 H16 H 0 1 N N N 182.343 238.313 266.982 -7.473 -1.456 -1.973 H16 34G 50 34G H17 H17 H 0 1 N N N 182.061 237.565 265.374 -6.222 -2.157 -3.028 H17 34G 51 34G H18 H18 H 0 1 N N N 183.676 240.013 269.239 -2.637 -3.321 1.996 H18 34G 52 34G H19 H19 H 0 1 N N N 184.767 240.775 268.033 -3.887 -2.619 3.051 H19 34G 53 34G H20 H20 H 0 1 N N N 183.203 240.064 267.507 -3.869 -4.371 2.738 H20 34G 54 34G H21 H21 H 0 1 N N N 186.605 240.132 266.878 -2.898 -1.252 1.812 H21 34G 55 34G H22 H22 H 0 1 N N N 187.215 240.854 263.949 -2.424 1.185 1.875 H22 34G 56 34G H23 H23 H 0 1 N N N 187.994 241.200 266.193 -0.756 -0.245 0.759 H23 34G 57 34G H24 H24 H 0 1 N N N 189.213 239.897 265.979 -0.968 0.665 -0.755 H24 34G 58 34G H25 H25 H 0 1 N N N 188.921 241.895 263.730 0.034 1.802 1.896 H25 34G 59 34G H26 H26 H 0 1 N N N 190.116 242.729 266.421 1.403 1.224 -0.769 H26 34G 60 34G H27 H27 H 0 1 N N N 190.667 243.461 264.876 2.142 2.139 0.567 H27 34G 61 34G H28 H28 H 0 1 N N N 187.949 243.375 264.533 1.087 -0.714 0.788 H28 34G 62 34G H29 H29 H 0 1 N N N 189.243 245.213 264.010 1.076 0.494 2.832 H29 34G 63 34G H31 H31 H 0 1 N N N 187.473 246.891 265.231 2.443 -0.856 4.149 H31 34G 64 34G H32 H32 H 0 1 N N N 187.387 246.213 263.569 2.007 -1.830 2.720 H32 34G 65 34G H33 H33 H 0 1 N N N 185.332 245.776 265.165 4.568 -0.241 3.173 H33 34G 66 34G H34 H34 H 0 1 N N N 185.991 244.367 264.267 4.407 -2.004 3.010 H34 34G 67 34G H35 H35 H 0 1 N N N 184.527 244.960 267.121 6.147 -1.729 1.236 H35 34G 68 34G H36 H36 H 0 1 N N N 188.851 242.623 267.861 2.555 0.093 -1.593 H36 34G 69 34G H37 H37 H 0 1 N N N 187.834 240.865 270.946 3.890 -0.048 -4.709 H37 34G 70 34G H38 H38 H 0 1 N N N 187.215 240.524 269.295 2.738 -0.701 -3.520 H38 34G 71 34G H39 H39 H 0 1 N N N 188.785 241.371 269.509 3.404 0.937 -3.309 H39 34G 72 34G H40 H40 H 0 1 N N N 182.878 243.179 270.118 7.321 -3.029 0.090 H40 34G 73 34G H41 H41 H 0 1 N N N 183.025 243.588 268.375 8.597 -2.441 -1.004 H41 34G 74 34G H42 H42 H 0 1 N N N 183.713 242.050 268.998 7.988 -1.391 0.298 H42 34G 75 # # 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 34G CAA CAJ SING N N 1 34G CAN CAM SING N N 2 34G CAN NBI SING N N 3 34G CAM CAX SING N N 4 34G CAJ CBE SING N N 5 34G NBI CAQ SING N N 6 34G NBI CBH SING N N 7 34G CAQ CBE SING N N 8 34G CAX CAG DOUB Y N 9 34G CAX CBD SING Y N 10 34G CBE CBF SING N N 11 34G CBH CBD SING N N 12 34G CBH CAP SING N N 13 34G CBF CAO SING N N 14 34G CBF CAP SING N N 15 34G CAK NAR SING N N 16 34G CAK CAL SING N N 17 34G CAG CAZ SING Y N 18 34G NAR CBG SING N N 19 34G CBD CAI DOUB Y N 20 34G CAL CAW SING N N 21 34G CBG CAO SING N N 22 34G CBG CBC SING N N 23 34G CAZ OAT SING N N 24 34G CAZ CBB DOUB Y N 25 34G CAI CBB SING Y N 26 34G CAW CBC DOUB Y N 27 34G CAW CAF SING Y N 28 34G CAC OAT SING N N 29 34G CBC CAH SING Y N 30 34G CBB OAV SING N N 31 34G CAF CAY DOUB Y N 32 34G CAH CBA DOUB Y N 33 34G OAV CAE SING N N 34 34G CAY CBA SING Y N 35 34G CAY OAS SING N N 36 34G CBA OAU SING N N 37 34G CAB OAS SING N N 38 34G OAU CAD SING N N 39 34G CAA H1 SING N N 40 34G CAA H2 SING N N 41 34G CAA H3 SING N N 42 34G CAJ H4 SING N N 43 34G CAJ H5 SING N N 44 34G CBE H6 SING N N 45 34G CAQ H7 SING N N 46 34G CAQ H8 SING N N 47 34G CAN H10 SING N N 48 34G CAN H11 SING N N 49 34G CAM H12 SING N N 50 34G CAM H13 SING N N 51 34G CAG H14 SING N N 52 34G CAC H15 SING N N 53 34G CAC H16 SING N N 54 34G CAC H17 SING N N 55 34G CAE H18 SING N N 56 34G CAE H19 SING N N 57 34G CAE H20 SING N N 58 34G CAI H21 SING N N 59 34G CBH H22 SING N N 60 34G CAP H23 SING N N 61 34G CAP H24 SING N N 62 34G CBF H25 SING N N 63 34G CAO H26 SING N N 64 34G CAO H27 SING N N 65 34G CBG H28 SING N N 66 34G NAR H29 SING N N 67 34G CAK H31 SING N N 68 34G CAK H32 SING N N 69 34G CAL H33 SING N N 70 34G CAL H34 SING N N 71 34G CAF H35 SING N N 72 34G CAH H36 SING N N 73 34G CAD H37 SING N N 74 34G CAD H38 SING N N 75 34G CAD H39 SING N N 76 34G CAB H40 SING N N 77 34G CAB H41 SING N N 78 34G CAB H42 SING N N 79 # # 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 34G SMILES ACDLabs 12.01 "O(c1cc2c(cc1OC)C(NCC2)CC5CC4c3c(cc(OC)c(OC)c3)CCN4CC5CC)C" 34G InChI InChI 1.03 "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m1/s1" 34G InChIKey InChI 1.03 AUVVAXYIELKVAI-TXQMCKRASA-N 34G SMILES_CANONICAL CACTVS 3.385 "CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)cc45" 34G SMILES CACTVS 3.385 "CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45" 34G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1C[C@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC" 34G SMILES "OpenEye OEToolkits" 1.7.6 "CCC1CN2CCc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)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 34G "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,14beta)-6',7',10,11-tetramethoxyemetan" 34G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,11bR)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 34G "Create component" 2014-06-16 RCSB 34G "Initial release" 2014-07-16 RCSB 34G "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 34G _pdbx_chem_comp_synonyms.name "(3beta,14beta)-6',7',10,11-tetramethoxyemetan" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##