data_DJU # _chem_comp.id DJU _chem_comp.name "N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-Benzyloxygramine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 280.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJU _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 6KL6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DJU CAD C1 C 0 1 Y N N 4.223 -24.413 13.585 -3.414 0.163 -0.524 CAD DJU 1 DJU CAE C2 C 0 1 Y N N 3.755 -23.096 13.177 -2.046 0.624 -0.274 CAE DJU 2 DJU CAF C3 C 0 1 Y N N 2.661 -23.392 12.360 -2.153 1.975 0.100 CAF DJU 3 DJU CAG C4 C 0 1 N N N 5.435 -24.694 14.384 -3.830 -1.220 -0.953 CAG DJU 4 DJU CAH C5 C 0 1 Y N N 3.539 -25.455 13.054 -4.228 1.205 -0.292 CAH DJU 5 DJU CAI C6 C 0 1 Y N N 4.083 -21.811 13.406 -0.791 0.014 -0.338 CAI DJU 6 DJU CAJ C7 C 0 1 Y N N 1.941 -22.367 11.779 -1.002 2.695 0.405 CAJ DJU 7 DJU CAK C8 C 0 1 Y N N 3.359 -20.725 12.839 0.338 0.746 -0.032 CAK DJU 8 DJU CAL C9 C 0 1 Y N N 2.261 -20.997 11.957 0.230 2.084 0.338 CAL DJU 9 DJU CAM C10 C 0 1 N N N 6.356 -25.408 16.268 -4.894 -1.711 1.166 CAM DJU 10 DJU CAN C11 C 0 1 N N N 6.115 -23.150 15.890 -4.015 -3.512 -0.192 CAN DJU 11 DJU CAO C12 C 0 1 N N N 3.006 -19.049 14.397 2.691 0.971 0.237 CAO DJU 12 DJU CAP C13 C 0 1 Y N N 4.092 -18.344 15.238 3.952 0.155 0.116 CAP DJU 13 DJU CAQ C14 C 0 1 Y N N 4.326 -16.973 15.114 4.427 -0.550 1.206 CAQ DJU 14 DJU CAR C15 C 0 1 Y N N 4.900 -19.068 16.130 4.630 0.106 -1.088 CAR DJU 15 DJU CAS C16 C 0 1 Y N N 5.343 -16.355 15.887 5.583 -1.298 1.095 CAS DJU 16 DJU CAT C17 C 0 1 Y N N 5.907 -18.438 16.919 5.787 -0.643 -1.199 CAT DJU 17 DJU CAU C18 C 0 1 Y N N 6.152 -17.062 16.795 6.265 -1.343 -0.107 CAU DJU 18 DJU NAB N1 N 0 1 Y N N 2.595 -24.821 12.311 -3.493 2.299 0.076 NAB DJU 19 DJU NAC N2 N 0 1 N N N 5.464 -24.415 15.738 -3.848 -2.111 0.216 NAC DJU 20 DJU OAA O1 O 0 1 N N N 3.675 -19.394 13.165 1.563 0.157 -0.092 OAA DJU 21 DJU HAH H1 H 0 1 N N N 5.639 -25.770 14.280 -4.825 -1.180 -1.394 HAH DJU 22 DJU HAG H2 H 0 1 N N N 6.254 -24.120 13.926 -3.121 -1.601 -1.688 HAG DJU 23 DJU HAI H3 H 0 1 N N N 3.702 -26.514 13.187 -5.304 1.184 -0.386 HAI DJU 24 DJU HAJ H4 H 0 1 N N N 4.927 -21.596 14.044 -0.706 -1.023 -0.625 HAJ DJU 25 DJU HAK H5 H 0 1 N N N 1.094 -22.621 11.159 -1.075 3.734 0.692 HAK DJU 26 DJU HAL H6 H 0 1 N N N 1.713 -20.209 11.461 1.120 2.648 0.575 HAL DJU 27 DJU HAN H7 H 0 1 N N N 6.451 -25.273 17.356 -5.866 -1.757 0.676 HAN DJU 28 DJU HAM H8 H 0 1 N N N 5.956 -26.411 16.056 -4.885 -2.386 2.022 HAM DJU 29 DJU HAO H9 H 0 1 N N N 7.345 -25.301 15.798 -4.706 -0.692 1.506 HAO DJU 30 DJU HAQ H10 H 0 1 N N N 6.161 -22.886 16.957 -3.188 -3.803 -0.841 HAQ DJU 31 DJU HAP H11 H 0 1 N N N 7.135 -23.212 15.484 -4.025 -4.149 0.692 HAP DJU 32 DJU HAR H12 H 0 1 N N N 5.550 -22.379 15.346 -4.956 -3.623 -0.731 HAR DJU 33 DJU HAS H13 H 0 1 N N N 2.161 -18.371 14.205 2.590 1.335 1.260 HAS DJU 34 DJU HAT H14 H 0 1 N N N 2.642 -19.952 14.909 2.739 1.819 -0.447 HAT DJU 35 DJU HAU H15 H 0 1 N N N 3.733 -16.383 14.430 3.894 -0.515 2.145 HAU DJU 36 DJU HAV H16 H 0 1 N N N 4.754 -20.134 16.221 4.256 0.653 -1.941 HAV DJU 37 DJU HAW H17 H 0 1 N N N 5.503 -15.293 15.773 5.955 -1.848 1.947 HAW DJU 38 DJU HAX H18 H 0 1 N N N 6.486 -19.024 17.617 6.317 -0.681 -2.139 HAX DJU 39 DJU HAY H19 H 0 1 N N N 6.924 -16.570 17.368 7.169 -1.928 -0.194 HAY DJU 40 DJU HAB H20 H 0 1 N N N 1.910 -25.313 11.774 -3.861 3.170 0.292 HAB DJU 41 # # 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 DJU CAJ CAL DOUB Y N 1 DJU CAJ CAF SING Y N 2 DJU CAL CAK SING Y N 3 DJU NAB CAF SING Y N 4 DJU NAB CAH SING Y N 5 DJU CAF CAE DOUB Y N 6 DJU CAK OAA SING N N 7 DJU CAK CAI DOUB Y N 8 DJU CAH CAD DOUB Y N 9 DJU OAA CAO SING N N 10 DJU CAE CAI SING Y N 11 DJU CAE CAD SING Y N 12 DJU CAD CAG SING N N 13 DJU CAG NAC SING N N 14 DJU CAO CAP SING N N 15 DJU CAQ CAP DOUB Y N 16 DJU CAQ CAS SING Y N 17 DJU CAP CAR SING Y N 18 DJU NAC CAN SING N N 19 DJU NAC CAM SING N N 20 DJU CAS CAU DOUB Y N 21 DJU CAR CAT DOUB Y N 22 DJU CAU CAT SING Y N 23 DJU CAG HAH SING N N 24 DJU CAG HAG SING N N 25 DJU CAH HAI SING N N 26 DJU CAI HAJ SING N N 27 DJU CAJ HAK SING N N 28 DJU CAL HAL SING N N 29 DJU CAM HAN SING N N 30 DJU CAM HAM SING N N 31 DJU CAM HAO SING N N 32 DJU CAN HAQ SING N N 33 DJU CAN HAP SING N N 34 DJU CAN HAR SING N N 35 DJU CAO HAS SING N N 36 DJU CAO HAT SING N N 37 DJU CAQ HAU SING N N 38 DJU CAR HAV SING N N 39 DJU CAS HAW SING N N 40 DJU CAT HAX SING N N 41 DJU CAU HAY SING N N 42 DJU NAB HAB SING N N 43 # # 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 DJU InChI InChI 1.03 "InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3" DJU InChIKey InChI 1.03 POTVAILTNPOQJH-UHFFFAOYSA-N DJU SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" DJU SMILES CACTVS 3.385 "CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12" DJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3" DJU SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3" # _pdbx_chem_comp_identifier.comp_id DJU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N},~{N}-dimethyl-1-(5-phenylmethoxy-1~{H}-indol-3-yl)methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJU "Create component" 2019-08-02 PDBJ DJU "Initial release" 2020-03-25 RCSB DJU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DJU _pdbx_chem_comp_synonyms.name 5-Benzyloxygramine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##