data_9ET # _chem_comp.id 9ET _chem_comp.name Murrayamine-I _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-15 _chem_comp.pdbx_modified_date 2018-04-13 _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 337.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ET _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 5NZM _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 9ET C10 C1 C 0 1 Y N N 29.399 5.255 4.836 0.129 -1.124 -0.373 C10 9ET 1 9ET C13 C2 C 0 1 Y N N 29.184 3.535 3.225 0.528 0.917 -1.598 C13 9ET 2 9ET C15 C3 C 0 1 Y N N 30.536 3.694 2.941 -0.780 1.301 -1.389 C15 9ET 3 9ET C17 C4 C 0 1 Y N N 32.718 5.141 3.572 -3.073 0.593 -0.301 C17 9ET 4 9ET C20 C5 C 0 1 Y N N 35.077 6.454 4.001 -5.638 0.235 0.682 C20 9ET 5 9ET C22 C6 C 0 1 Y N N 33.989 6.847 4.748 -4.682 -0.740 0.903 C22 9ET 6 9ET C01 C7 C 0 1 N N N 28.968 6.456 8.639 5.432 2.538 0.957 C01 9ET 7 9ET C02 C8 C 0 1 N N N 27.646 5.712 8.571 4.517 1.409 1.355 C02 9ET 8 9ET C05 C9 C 0 1 N N N 26.180 5.209 6.694 3.238 -0.548 0.893 C05 9ET 9 9ET C06 C10 C 0 1 N N R 26.643 5.470 5.243 2.894 -1.464 -0.283 C06 9ET 10 9ET C07 C11 C 0 1 N N N 25.594 6.167 4.442 4.180 -2.083 -0.833 C07 9ET 11 9ET C08 C12 C 0 1 N N N 27.608 6.596 5.406 1.980 -2.562 0.194 C08 9ET 12 9ET C09 C13 C 0 1 N N N 28.885 6.155 5.803 0.661 -2.391 0.167 C09 9ET 13 9ET C11 C14 C 0 1 Y N N 28.602 4.364 4.207 0.988 -0.291 -1.097 C11 9ET 14 9ET C14 C15 C 0 1 N N N 28.359 2.513 2.494 1.460 1.813 -2.372 C14 9ET 15 9ET C16 C16 C 0 1 Y N N 31.328 4.671 3.620 -1.652 0.476 -0.680 C16 9ET 16 9ET C18 C17 C 0 1 Y N N 33.858 4.740 2.813 -4.044 1.569 -0.517 C18 9ET 17 9ET C19 C18 C 0 1 Y N N 35.039 5.415 3.048 -5.318 1.389 -0.026 C19 9ET 18 9ET C23 C19 C 0 1 Y N N 32.797 6.175 4.518 -3.391 -0.571 0.414 C23 9ET 19 9ET C25 C20 C 0 1 Y N N 30.767 5.444 4.551 -1.204 -0.749 -0.166 C25 9ET 20 9ET N24 N1 N 0 1 Y N N 31.614 6.355 5.104 -2.258 -1.362 0.483 N24 9ET 21 9ET O03 O1 O 0 1 N N N 26.954 5.821 9.485 4.142 1.310 2.500 O03 9ET 22 9ET O04 O2 O 0 1 N N N 27.256 4.875 7.518 4.119 0.513 0.438 O04 9ET 23 9ET O12 O3 O 0 1 N N N 27.165 4.248 4.552 2.267 -0.696 -1.310 O12 9ET 24 9ET O21 O4 O 0 1 N N N 36.256 7.125 4.244 -6.898 0.065 1.162 O21 9ET 25 9ET H1 H1 H 0 1 N N N 30.997 3.067 2.192 -1.131 2.246 -1.777 H1 9ET 26 9ET H2 H2 H 0 1 N N N 34.060 7.640 5.478 -4.938 -1.632 1.455 H2 9ET 27 9ET H3 H3 H 0 1 N N N 29.037 6.995 9.595 5.645 3.158 1.829 H3 9ET 28 9ET H4 H4 H 0 1 N N N 29.797 5.737 8.562 6.364 2.130 0.566 H4 9ET 29 9ET H5 H5 H 0 1 N N N 29.027 7.174 7.808 4.950 3.144 0.190 H5 9ET 30 9ET H6 H6 H 0 1 N N N 25.698 6.117 7.085 2.322 -0.113 1.295 H6 9ET 31 9ET H7 H7 H 0 1 N N N 25.457 4.380 6.696 3.737 -1.127 1.670 H7 9ET 32 9ET H8 H8 H 0 1 N N N 25.243 7.054 4.989 3.939 -2.745 -1.664 H8 9ET 33 9ET H9 H9 H 0 1 N N N 26.017 6.476 3.475 4.845 -1.291 -1.180 H9 9ET 34 9ET H10 H10 H 0 1 N N N 24.749 5.484 4.271 4.674 -2.653 -0.046 H10 9ET 35 9ET H11 H11 H 0 1 N N N 27.356 7.633 5.238 2.396 -3.489 0.559 H11 9ET 36 9ET H13 H13 H 0 1 N N N 29.395 6.456 6.706 -0.004 -3.161 0.531 H13 9ET 37 9ET H15 H15 H 0 1 N N N 28.388 1.559 3.040 1.409 1.563 -3.431 H15 9ET 38 9ET H16 H16 H 0 1 N N N 27.319 2.864 2.424 1.166 2.853 -2.230 H16 9ET 39 9ET H17 H17 H 0 1 N N N 28.766 2.369 1.482 2.480 1.672 -2.014 H17 9ET 40 9ET H18 H18 H 0 1 N N N 33.799 3.943 2.086 -3.797 2.465 -1.067 H18 9ET 41 9ET H19 H19 H 0 1 N N N 35.932 5.148 2.503 -6.071 2.144 -0.193 H19 9ET 42 9ET H20 H20 H 0 1 N N N 31.392 7.027 5.811 -2.211 -2.225 0.924 H20 9ET 43 9ET H21 H21 H 0 1 N N N 36.112 7.789 4.908 -7.030 0.414 2.054 H21 9ET 44 # 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 9ET C14 C13 SING N N 1 9ET C18 C19 DOUB Y N 2 9ET C18 C17 SING Y N 3 9ET C15 C13 DOUB Y N 4 9ET C15 C16 SING Y N 5 9ET C19 C20 SING Y N 6 9ET C13 C11 SING Y N 7 9ET C17 C16 SING Y N 8 9ET C17 C23 DOUB Y N 9 9ET C16 C25 DOUB Y N 10 9ET C20 O21 SING N N 11 9ET C20 C22 DOUB Y N 12 9ET C11 O12 SING N N 13 9ET C11 C10 DOUB Y N 14 9ET C07 C06 SING N N 15 9ET C23 C22 SING Y N 16 9ET C23 N24 SING Y N 17 9ET C25 C10 SING Y N 18 9ET C25 N24 SING Y N 19 9ET O12 C06 SING N N 20 9ET C10 C09 SING N N 21 9ET C06 C08 SING N N 22 9ET C06 C05 SING N N 23 9ET C08 C09 DOUB N N 24 9ET C05 O04 SING N N 25 9ET O04 C02 SING N N 26 9ET C02 C01 SING N N 27 9ET C02 O03 DOUB N N 28 9ET C15 H1 SING N N 29 9ET C22 H2 SING N N 30 9ET C01 H3 SING N N 31 9ET C01 H4 SING N N 32 9ET C01 H5 SING N N 33 9ET C05 H6 SING N N 34 9ET C05 H7 SING N N 35 9ET C07 H8 SING N N 36 9ET C07 H9 SING N N 37 9ET C07 H10 SING N N 38 9ET C08 H11 SING N N 39 9ET C09 H13 SING N N 40 9ET C14 H15 SING N N 41 9ET C14 H16 SING N N 42 9ET C14 H17 SING N N 43 9ET C18 H18 SING N N 44 9ET C19 H19 SING N N 45 9ET N24 H20 SING N N 46 9ET O21 H21 SING N N 47 # 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 9ET InChI InChI 1.03 "InChI=1S/C20H19NO4/c1-11-8-16-14-5-4-13(23)9-17(14)21-18(16)15-6-7-20(3,25-19(11)15)10-24-12(2)22/h4-9,21,23H,10H2,1-3H3/t20-/m1/s1" 9ET InChIKey InChI 1.03 HGIQTDGMLIBTAD-HXUWFJFHSA-N 9ET SMILES_CANONICAL CACTVS 3.385 "CC(=O)OC[C@]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1" 9ET SMILES CACTVS 3.385 "CC(=O)OC[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1" 9ET SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c3ccc(cc3[nH]c2c4c1O[C@@](C=C4)(C)COC(=O)C)O" 9ET SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c3ccc(cc3[nH]c2c4c1OC(C=C4)(C)COC(=O)C)O" # 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 9ET "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{R})-3,5-dimethyl-9-oxidanyl-11~{H}-pyrano[3,2-a]carbazol-3-yl]methyl ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9ET "Create component" 2017-05-15 EBI 9ET "Initial release" 2018-04-18 RCSB #