data_HMJ # _chem_comp.id HMJ _chem_comp.name "2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-12 _chem_comp.pdbx_modified_date 2019-04-05 _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 255.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMJ _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 6E1U _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 HMJ C10 C1 C 0 1 Y N N 39.374 37.723 23.884 0.125 0.489 0.316 C10 HMJ 1 HMJ C15 C2 C 0 1 Y N N 35.922 35.805 20.776 4.992 -0.216 -0.292 C15 HMJ 2 HMJ C17 C3 C 0 1 Y N N 36.786 37.813 19.769 4.579 2.129 0.022 C17 HMJ 3 HMJ C01 C4 C 0 1 N N N 40.227 41.905 26.374 -5.336 0.044 -1.526 C01 HMJ 4 HMJ C03 C5 C 0 1 N N N 41.678 41.364 28.192 -5.846 1.842 0.013 C03 HMJ 5 HMJ C04 C6 C 0 1 N N N 41.879 40.168 26.100 -4.607 -0.091 0.779 C04 HMJ 6 HMJ C05 C7 C 0 1 N N N 41.104 39.312 25.086 -3.284 -0.824 0.547 C05 HMJ 7 HMJ C07 C8 C 0 1 Y N N 39.806 37.244 25.121 -0.959 -0.370 0.339 C07 HMJ 8 HMJ C08 C9 C 0 1 Y N N 39.319 36.088 25.719 -0.767 -1.736 0.162 C08 HMJ 9 HMJ C09 C10 C 0 1 Y N N 38.343 35.375 25.034 0.498 -2.246 -0.038 C09 HMJ 10 HMJ C11 C11 C 0 1 Y N N 38.376 36.975 23.211 1.403 -0.019 0.109 C11 HMJ 11 HMJ C12 C12 C 0 1 Y N N 37.883 35.825 23.784 1.598 -1.396 -0.064 C12 HMJ 12 HMJ C14 C13 C 0 1 Y N N 36.788 36.008 21.882 3.632 -0.478 -0.184 C14 HMJ 13 HMJ C16 C14 C 0 1 Y N N 35.922 36.710 19.732 5.458 1.078 -0.188 C16 HMJ 14 HMJ C18 C15 C 0 1 Y N N 37.644 38.017 20.864 3.226 1.888 0.132 C18 HMJ 15 HMJ C19 C16 C 0 1 Y N N 37.634 37.095 21.926 2.746 0.587 0.030 C19 HMJ 16 HMJ N02 N1 N 0 1 N N N 40.954 40.829 27.043 -4.876 0.803 -0.355 N02 HMJ 17 HMJ O06 O1 O 0 1 N N N 40.803 38.079 25.694 -2.211 0.120 0.535 O06 HMJ 18 HMJ O13 O2 O 0 1 Y N N 36.957 35.286 22.982 2.918 -1.624 -0.245 O13 HMJ 19 HMJ H1 H1 H 0 1 N N N 39.783 38.627 23.457 -0.021 1.550 0.453 H1 HMJ 20 HMJ H2 H2 H 0 1 N N N 35.266 34.947 20.751 5.686 -1.027 -0.457 H2 HMJ 21 HMJ H3 H3 H 0 1 N N N 36.793 38.514 18.947 4.956 3.138 0.101 H3 HMJ 22 HMJ H4 H4 H 0 1 N N N 39.543 42.386 27.089 -6.253 -0.489 -1.276 H4 HMJ 23 HMJ H5 H5 H 0 1 N N N 40.942 42.649 25.993 -5.529 0.730 -2.351 H5 HMJ 24 HMJ H6 H6 H 0 1 N N N 39.648 41.490 25.536 -4.569 -0.671 -1.820 H6 HMJ 25 HMJ H7 H7 H 0 1 N N N 40.969 41.850 28.879 -6.825 1.388 0.167 H7 HMJ 26 HMJ H8 H8 H 0 1 N N N 42.192 40.544 28.716 -5.524 2.331 0.933 H8 HMJ 27 HMJ H9 H9 H 0 1 N N N 42.419 42.101 27.848 -5.910 2.580 -0.787 H9 HMJ 28 HMJ H10 H10 H 0 1 N N N 42.569 39.523 26.664 -5.414 -0.818 0.868 H10 HMJ 29 HMJ H11 H11 H 0 1 N N N 42.453 40.935 25.560 -4.542 0.494 1.696 H11 HMJ 30 HMJ H12 H12 H 0 1 N N N 41.721 39.145 24.190 -3.123 -1.546 1.348 H12 HMJ 31 HMJ H13 H13 H 0 1 N N N 40.173 39.824 24.800 -3.320 -1.345 -0.410 H13 HMJ 32 HMJ H14 H14 H 0 1 N N N 39.685 35.757 26.679 -1.616 -2.403 0.181 H14 HMJ 33 HMJ H15 H15 H 0 1 N N N 37.936 34.471 25.463 0.635 -3.309 -0.174 H15 HMJ 34 HMJ H16 H16 H 0 1 N N N 35.259 36.568 18.891 6.516 1.275 -0.273 H16 HMJ 35 HMJ H17 H17 H 0 1 N N N 38.303 38.872 20.889 2.541 2.707 0.298 H17 HMJ 36 # # 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 HMJ C16 C17 DOUB Y N 1 HMJ C16 C15 SING Y N 2 HMJ C17 C18 SING Y N 3 HMJ C15 C14 DOUB Y N 4 HMJ C18 C19 DOUB Y N 5 HMJ C14 C19 SING Y N 6 HMJ C14 O13 SING Y N 7 HMJ C19 C11 SING Y N 8 HMJ O13 C12 SING Y N 9 HMJ C11 C12 DOUB Y N 10 HMJ C11 C10 SING Y N 11 HMJ C12 C09 SING Y N 12 HMJ C10 C07 DOUB Y N 13 HMJ C09 C08 DOUB Y N 14 HMJ C05 O06 SING N N 15 HMJ C05 C04 SING N N 16 HMJ C07 O06 SING N N 17 HMJ C07 C08 SING Y N 18 HMJ C04 N02 SING N N 19 HMJ C01 N02 SING N N 20 HMJ N02 C03 SING N N 21 HMJ C10 H1 SING N N 22 HMJ C15 H2 SING N N 23 HMJ C17 H3 SING N N 24 HMJ C01 H4 SING N N 25 HMJ C01 H5 SING N N 26 HMJ C01 H6 SING N N 27 HMJ C03 H7 SING N N 28 HMJ C03 H8 SING N N 29 HMJ C03 H9 SING N N 30 HMJ C04 H10 SING N N 31 HMJ C04 H11 SING N N 32 HMJ C05 H12 SING N N 33 HMJ C05 H13 SING N N 34 HMJ C08 H14 SING N N 35 HMJ C09 H15 SING N N 36 HMJ C16 H16 SING N N 37 HMJ C18 H17 SING N N 38 # # 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 HMJ SMILES ACDLabs 12.01 "c1c(OCCN(C)C)ccc3c1c2c(cccc2)o3" HMJ InChI InChI 1.03 "InChI=1S/C16H17NO2/c1-17(2)9-10-18-12-7-8-16-14(11-12)13-5-3-4-6-15(13)19-16/h3-8,11H,9-10H2,1-2H3" HMJ InChIKey InChI 1.03 GQEGJXFTHBKSKR-UHFFFAOYSA-N HMJ SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1ccc2oc3ccccc3c2c1" HMJ SMILES CACTVS 3.385 "CN(C)CCOc1ccc2oc3ccccc3c2c1" HMJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCOc1ccc2c(c1)c3ccccc3o2" HMJ SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCOc1ccc2c(c1)c3ccccc3o2" # # 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 HMJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine" HMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-dibenzofuran-2-yloxy-~{N},~{N}-dimethyl-ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HMJ "Create component" 2018-07-12 RCSB HMJ "Initial release" 2019-04-10 RCSB ##