data_D8Z # _chem_comp.id D8Z _chem_comp.name Artemether _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H26 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-10 _chem_comp.pdbx_modified_date 2019-01-11 _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 298.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D8Z _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 6FGD _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 D8Z CAA C1 C 0 1 N N S 28.825 31.860 214.223 1.195 -0.546 1.087 CAA D8Z 1 D8Z CAB C2 C 0 1 N N N 28.140 30.582 213.703 1.975 -1.456 0.146 CAB D8Z 2 D8Z CAC C3 C 0 1 N N N 29.063 29.454 213.772 1.228 -2.793 0.051 CAC D8Z 3 D8Z CAD C4 C 0 1 N N R 29.521 29.250 215.227 -0.137 -2.525 -0.573 CAD D8Z 4 D8Z CAE C5 C 0 1 N N N 30.525 28.105 215.174 -0.885 -3.850 -0.729 CAE D8Z 5 D8Z CAF C6 C 0 1 N N S 30.228 30.520 215.629 -0.972 -1.578 0.295 CAF D8Z 6 D8Z CAG C7 C 0 1 N N N 31.069 30.511 216.901 -2.224 -1.241 -0.540 CAG D8Z 7 D8Z CAH C8 C 0 1 N N N 30.393 30.562 218.235 -3.081 -0.221 0.211 CAH D8Z 8 D8Z CAI C9 C 0 1 N N R 29.506 31.776 218.371 -2.455 1.160 -0.020 CAI D8Z 9 D8Z CAJ C10 C 0 1 N N N 29.458 32.124 219.856 -3.521 2.194 -0.389 CAJ D8Z 10 D8Z CAM C11 C 0 1 N N R 29.237 31.680 215.664 -0.216 -0.270 0.573 CAM D8Z 11 D8Z CAN C12 C 0 1 N N R 27.953 31.507 216.555 -0.186 0.607 -0.667 CAN D8Z 12 D8Z CAP C13 C 0 1 N N S 26.711 32.949 215.086 1.942 1.540 -0.050 CAP D8Z 13 D8Z CAR C14 C 0 1 N N N 24.659 31.845 215.465 2.821 1.484 -2.279 CAR D8Z 14 D8Z CAS C15 C 0 1 N N R 27.948 33.107 214.155 1.954 0.768 1.273 CAS D8Z 15 D8Z CAT C16 C 0 1 N N N 27.571 33.412 212.688 3.398 0.472 1.680 CAT D8Z 16 D8Z OAK O1 O 0 1 N N N 30.016 32.938 217.634 -1.759 1.537 1.177 OAK D8Z 17 D8Z OAL O2 O 0 1 N N N 29.910 32.852 216.128 -0.895 0.429 1.638 OAL D8Z 18 D8Z OAO O3 O 0 1 N N N 27.146 32.693 216.438 0.587 1.786 -0.429 OAO D8Z 19 D8Z OAQ O4 O 0 1 N N N 25.819 31.905 214.632 2.589 0.769 -1.064 OAQ D8Z 20 D8Z OAU O5 O 0 1 N N N 28.199 31.417 217.957 -1.493 1.007 -1.076 OAU D8Z 21 D8Z HAA H1 H 0 1 N N N 29.727 32.037 213.619 1.118 -1.039 2.056 HAA D8Z 22 D8Z HAC H2 H 0 1 N N N 27.830 30.735 212.659 2.038 -0.998 -0.841 HAC D8Z 23 D8Z HAB H3 H 0 1 N N N 27.256 30.366 214.320 2.977 -1.622 0.540 HAB D8Z 24 D8Z HAE H4 H 0 1 N N N 28.557 28.544 213.417 1.790 -3.485 -0.576 HAE D8Z 25 D8Z HAD H5 H 0 1 N N N 29.938 29.658 213.138 1.102 -3.216 1.047 HAD D8Z 26 D8Z HAF H6 H 0 1 N N N 28.674 29.021 215.890 0.002 -2.077 -1.557 HAF D8Z 27 D8Z HAG H7 H 0 1 N N N 30.901 27.899 216.187 -1.013 -4.313 0.250 HAG D8Z 28 D8Z HAH H8 H 0 1 N N N 30.034 27.205 214.775 -1.862 -3.666 -1.174 HAH D8Z 29 D8Z HAI H9 H 0 1 N N N 31.365 28.384 214.521 -0.312 -4.517 -1.373 HAI D8Z 30 D8Z HAJ H10 H 0 1 N N N 30.927 30.749 214.811 -1.243 -2.064 1.232 HAJ D8Z 31 D8Z HAK H11 H 0 1 N N N 31.668 29.588 216.881 -1.918 -0.822 -1.499 HAK D8Z 32 D8Z HAL H12 H 0 1 N N N 31.737 31.383 216.848 -2.803 -2.149 -0.709 HAL D8Z 33 D8Z HAM H13 H 0 1 N N N 29.779 29.658 218.357 -4.100 -0.236 -0.176 HAM D8Z 34 D8Z HAN H14 H 0 1 N N N 31.161 30.593 219.022 -3.085 -0.453 1.276 HAN D8Z 35 D8Z HAQ H15 H 0 1 N N N 29.077 31.262 220.423 -4.247 2.272 0.420 HAQ D8Z 36 D8Z HAO H16 H 0 1 N N N 30.470 32.375 220.206 -3.047 3.163 -0.547 HAO D8Z 37 D8Z HAP H17 H 0 1 N N N 28.792 32.986 220.009 -4.027 1.884 -1.303 HAP D8Z 38 D8Z HAR H18 H 0 1 N N N 27.396 30.627 216.202 0.289 0.053 -1.476 HAR D8Z 39 D8Z HAS H19 H 0 1 N N N 26.167 33.905 215.068 2.463 2.489 0.076 HAS D8Z 40 D8Z HAT H20 H 0 1 N N N 23.991 31.047 215.108 1.868 1.819 -2.690 HAT D8Z 41 D8Z HAU H21 H 0 1 N N N 24.962 31.632 216.501 3.454 2.347 -2.078 HAU D8Z 42 D8Z HAV H22 H 0 1 N N N 24.131 32.809 215.428 3.315 0.829 -2.997 HAV D8Z 43 D8Z HAW H23 H 0 1 N N N 28.539 33.956 214.531 1.469 1.363 2.047 HAW D8Z 44 D8Z HAX H24 H 0 1 N N N 26.939 34.312 212.651 3.882 -0.118 0.902 HAX D8Z 45 D8Z HAY H25 H 0 1 N N N 28.486 33.582 212.102 3.938 1.410 1.813 HAY D8Z 46 D8Z HAZ H26 H 0 1 N N N 27.019 32.559 212.266 3.405 -0.086 2.616 HAZ D8Z 47 # 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 D8Z CAT CAS SING N N 1 D8Z CAB CAC SING N N 2 D8Z CAB CAA SING N N 3 D8Z CAC CAD SING N N 4 D8Z CAS CAA SING N N 5 D8Z CAS CAP SING N N 6 D8Z CAA CAM SING N N 7 D8Z OAQ CAP SING N N 8 D8Z OAQ CAR SING N N 9 D8Z CAP OAO SING N N 10 D8Z CAE CAD SING N N 11 D8Z CAD CAF SING N N 12 D8Z CAF CAM SING N N 13 D8Z CAF CAG SING N N 14 D8Z CAM OAL SING N N 15 D8Z CAM CAN SING N N 16 D8Z OAL OAK SING N N 17 D8Z OAO CAN SING N N 18 D8Z CAN OAU SING N N 19 D8Z CAG CAH SING N N 20 D8Z OAK CAI SING N N 21 D8Z OAU CAI SING N N 22 D8Z CAH CAI SING N N 23 D8Z CAI CAJ SING N N 24 D8Z CAA HAA SING N N 25 D8Z CAB HAC SING N N 26 D8Z CAB HAB SING N N 27 D8Z CAC HAE SING N N 28 D8Z CAC HAD SING N N 29 D8Z CAD HAF SING N N 30 D8Z CAE HAG SING N N 31 D8Z CAE HAH SING N N 32 D8Z CAE HAI SING N N 33 D8Z CAF HAJ SING N N 34 D8Z CAG HAK SING N N 35 D8Z CAG HAL SING N N 36 D8Z CAH HAM SING N N 37 D8Z CAH HAN SING N N 38 D8Z CAJ HAQ SING N N 39 D8Z CAJ HAO SING N N 40 D8Z CAJ HAP SING N N 41 D8Z CAN HAR SING N N 42 D8Z CAP HAS SING N N 43 D8Z CAR HAT SING N N 44 D8Z CAR HAU SING N N 45 D8Z CAR HAV SING N N 46 D8Z CAS HAW SING N N 47 D8Z CAT HAX SING N N 48 D8Z CAT HAY SING N N 49 D8Z CAT HAZ SING N N 50 # 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 D8Z InChI InChI 1.03 "InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1" D8Z InChIKey InChI 1.03 SXYIRMFQILZOAM-HVNFFKDJSA-N D8Z SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3" D8Z SMILES CACTVS 3.385 "CO[CH]1O[CH]2O[C]3(C)CC[CH]4[CH](C)CC[CH]([CH]1C)[C]24OO3" D8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C" D8Z SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D8Z "Create component" 2018-01-10 EBI D8Z "Initial release" 2019-01-16 RCSB #