data_CVK # _chem_comp.id CVK _chem_comp.name "4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-08 _chem_comp.pdbx_modified_date 2018-08-03 _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 390.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CVK _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 6F76 _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 CVK C29 C1 C 0 1 N N N 73.174 100.070 22.164 -0.701 4.224 -1.232 C29 CVK 1 CVK O28 O1 O 0 1 N N N 72.343 101.153 21.749 0.241 3.182 -0.966 O28 CVK 2 CVK C15 C2 C 0 1 Y N N 71.926 101.351 20.466 -0.250 2.022 -0.455 C15 CVK 3 CVK C14 C3 C 0 1 Y N N 71.596 102.626 20.105 0.614 0.964 -0.172 C14 CVK 4 CVK N17 N1 N 0 1 N N N 71.718 103.545 21.061 1.985 1.097 -0.415 N17 CVK 5 CVK C18 C4 C 0 1 Y N N 71.646 104.930 21.025 2.828 -0.009 -0.284 C18 CVK 6 CVK C23 C5 C 0 1 Y N N 70.761 105.717 20.363 2.433 -1.248 -0.773 C23 CVK 7 CVK C22 C6 C 0 1 Y N N 70.830 107.109 20.331 3.268 -2.339 -0.642 C22 CVK 8 CVK C21 C7 C 0 1 Y N N 71.849 107.741 20.947 4.498 -2.200 -0.023 C21 CVK 9 CVK C20 C8 C 0 1 Y N N 72.812 106.969 21.608 4.894 -0.969 0.466 C20 CVK 10 CVK C24 C9 C 0 1 N N N 74.002 107.687 22.215 6.234 -0.823 1.140 C24 CVK 11 CVK N25 N2 N 0 1 N N N 74.951 108.151 21.118 7.251 -0.478 0.138 N25 CVK 12 CVK C27 C10 C 0 1 N N N 74.764 109.576 20.708 6.999 0.853 -0.432 C27 CVK 13 CVK C26 C11 C 0 1 N N N 75.000 107.329 19.867 8.602 -0.558 0.709 C26 CVK 14 CVK C19 C12 C 0 1 Y N N 72.728 105.577 21.626 4.066 0.128 0.332 C19 CVK 15 CVK C13 C13 C 0 1 Y N N 71.152 102.838 18.810 0.114 -0.221 0.351 C13 CVK 16 CVK C12 C14 C 0 1 Y N N 71.078 101.782 17.914 -1.238 -0.355 0.592 C12 CVK 17 CVK C16 C15 C 0 1 Y N N 71.811 100.288 19.555 -1.604 1.892 -0.209 C16 CVK 18 CVK C11 C16 C 0 1 Y N N 71.389 100.501 18.270 -2.105 0.699 0.311 C11 CVK 19 CVK C4 C17 C 0 1 Y N N 71.288 99.402 17.276 -3.558 0.555 0.570 C4 CVK 20 CVK C1 C18 C 0 1 Y N N 70.107 99.143 16.615 -4.241 1.534 1.288 C1 CVK 21 CVK C5 C19 C 0 1 Y N N 72.387 98.644 16.942 -4.248 -0.562 0.088 C5 CVK 22 CVK O10 O2 O 0 1 N N N 73.586 98.904 17.535 -3.576 -1.508 -0.621 O10 CVK 23 CVK C9 C20 C 0 1 N N N 74.621 97.919 17.434 -4.215 -2.781 -0.763 C9 CVK 24 CVK C8 C21 C 0 1 N N N 74.689 97.276 16.047 -5.679 -2.542 -1.156 C8 CVK 25 CVK O7 O3 O 0 1 N N N 73.390 96.845 15.614 -6.299 -1.770 -0.121 O7 CVK 26 CVK C6 C22 C 0 1 Y N N 72.308 97.627 15.974 -5.608 -0.690 0.335 C6 CVK 27 CVK C3 C23 C 0 1 Y N N 71.133 97.397 15.325 -6.275 0.290 1.056 C3 CVK 28 CVK C2 C24 C 0 1 Y N N 70.029 98.152 15.656 -5.593 1.397 1.527 C2 CVK 29 CVK H1 H1 H 0 1 N N N 73.361 100.144 23.245 -1.437 3.872 -1.955 H1 CVK 30 CVK H2 H2 H 0 1 N N N 72.671 99.117 21.943 -1.205 4.502 -0.306 H2 CVK 31 CVK H3 H3 H 0 1 N N N 74.131 100.114 21.623 -0.179 5.091 -1.636 H3 CVK 32 CVK H4 H4 H 0 1 N N N 71.893 103.168 21.971 2.350 1.957 -0.675 H4 CVK 33 CVK H5 H5 H 0 1 N N N 69.955 105.236 19.829 1.473 -1.358 -1.256 H5 CVK 34 CVK H6 H6 H 0 1 N N N 70.071 107.678 19.815 2.962 -3.303 -1.022 H6 CVK 35 CVK H7 H7 H 0 1 N N N 71.921 108.818 20.931 5.149 -3.056 0.079 H7 CVK 36 CVK H8 H8 H 0 1 N N N 74.535 107.001 22.890 6.179 -0.033 1.889 H8 CVK 37 CVK H9 H9 H 0 1 N N N 73.649 108.560 22.783 6.503 -1.763 1.622 H9 CVK 38 CVK H11 H11 H 0 1 N N N 74.723 110.213 21.604 7.024 1.599 0.363 H11 CVK 39 CVK H12 H12 H 0 1 N N N 75.607 109.889 20.074 7.766 1.083 -1.171 H12 CVK 40 CVK H13 H13 H 0 1 N N N 73.825 109.675 20.144 6.019 0.864 -0.910 H13 CVK 41 CVK H14 H14 H 0 1 N N N 75.137 106.270 20.129 8.788 -1.573 1.060 H14 CVK 42 CVK H15 H15 H 0 1 N N N 74.058 107.450 19.312 9.335 -0.298 -0.054 H15 CVK 43 CVK H16 H16 H 0 1 N N N 75.840 107.664 19.241 8.685 0.136 1.545 H16 CVK 44 CVK H17 H17 H 0 1 N N N 73.502 104.997 22.106 4.378 1.090 0.709 H17 CVK 45 CVK H18 H18 H 0 1 N N N 70.862 103.830 18.497 0.784 -1.039 0.569 H18 CVK 46 CVK H19 H19 H 0 1 N N N 70.764 101.980 16.900 -1.626 -1.280 0.994 H19 CVK 47 CVK H20 H20 H 0 1 N N N 72.059 99.286 19.873 -2.273 2.712 -0.424 H20 CVK 48 CVK H21 H21 H 0 1 N N N 69.228 99.724 16.851 -3.712 2.399 1.659 H21 CVK 49 CVK H22 H22 H 0 1 N N N 74.432 97.132 18.178 -3.715 -3.359 -1.541 H22 CVK 50 CVK H23 H23 H 0 1 N N N 75.587 98.400 17.647 -4.170 -3.323 0.182 H23 CVK 51 CVK H24 H24 H 0 1 N N N 75.362 96.406 16.087 -5.723 -1.996 -2.098 H24 CVK 52 CVK H25 H25 H 0 1 N N N 75.082 98.011 15.329 -6.193 -3.498 -1.260 H25 CVK 53 CVK H26 H26 H 0 1 N N N 71.068 96.635 14.563 -7.334 0.190 1.246 H26 CVK 54 CVK H27 H27 H 0 1 N N N 69.089 97.966 15.158 -6.120 2.155 2.088 H27 CVK 55 # 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 CVK C3 C2 DOUB Y N 1 CVK C3 C6 SING Y N 2 CVK O7 C6 SING N N 3 CVK O7 C8 SING N N 4 CVK C2 C1 SING Y N 5 CVK C6 C5 DOUB Y N 6 CVK C8 C9 SING N N 7 CVK C1 C4 DOUB Y N 8 CVK C5 C4 SING Y N 9 CVK C5 O10 SING N N 10 CVK C4 C11 SING N N 11 CVK C9 O10 SING N N 12 CVK C12 C11 DOUB Y N 13 CVK C12 C13 SING Y N 14 CVK C11 C16 SING Y N 15 CVK C13 C14 DOUB Y N 16 CVK C16 C15 DOUB Y N 17 CVK C26 N25 SING N N 18 CVK C14 C15 SING Y N 19 CVK C14 N17 SING N N 20 CVK C22 C23 DOUB Y N 21 CVK C22 C21 SING Y N 22 CVK C23 C18 SING Y N 23 CVK C15 O28 SING N N 24 CVK C27 N25 SING N N 25 CVK C21 C20 DOUB Y N 26 CVK C18 N17 SING N N 27 CVK C18 C19 DOUB Y N 28 CVK N25 C24 SING N N 29 CVK C20 C19 SING Y N 30 CVK C20 C24 SING N N 31 CVK O28 C29 SING N N 32 CVK C29 H1 SING N N 33 CVK C29 H2 SING N N 34 CVK C29 H3 SING N N 35 CVK N17 H4 SING N N 36 CVK C23 H5 SING N N 37 CVK C22 H6 SING N N 38 CVK C21 H7 SING N N 39 CVK C24 H8 SING N N 40 CVK C24 H9 SING N N 41 CVK C27 H11 SING N N 42 CVK C27 H12 SING N N 43 CVK C27 H13 SING N N 44 CVK C26 H14 SING N N 45 CVK C26 H15 SING N N 46 CVK C26 H16 SING N N 47 CVK C19 H17 SING N N 48 CVK C13 H18 SING N N 49 CVK C12 H19 SING N N 50 CVK C16 H20 SING N N 51 CVK C1 H21 SING N N 52 CVK C9 H22 SING N N 53 CVK C9 H23 SING N N 54 CVK C8 H24 SING N N 55 CVK C8 H25 SING N N 56 CVK C3 H26 SING N N 57 CVK C2 H27 SING N N 58 # 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 CVK InChI InChI 1.03 "InChI=1S/C24H26N2O3/c1-26(2)16-17-6-4-7-19(14-17)25-21-11-10-18(15-23(21)27-3)20-8-5-9-22-24(20)29-13-12-28-22/h4-11,14-15,25H,12-13,16H2,1-3H3" CVK InChIKey InChI 1.03 LEFMIEUBWDMNAT-UHFFFAOYSA-N CVK SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34" CVK SMILES CACTVS 3.385 "COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34" CVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OCCO4" CVK SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OCCO4" # 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 CVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CVK "Create component" 2017-12-08 RCSB CVK "Initial release" 2018-08-08 RCSB #