data_4XJ # _chem_comp.id 4XJ _chem_comp.name "2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-17 _chem_comp.pdbx_modified_date 2016-06-24 _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 250.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XJ _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 5BZT _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 4XJ C3 C1 C 0 1 N N N 6.397 -7.266 1.307 -4.124 1.656 -1.231 C3 4XJ 1 4XJ CAI C2 C 0 1 N N N 12.069 -6.111 0.901 -0.076 1.750 0.998 CAI 4XJ 2 4XJ CAG C3 C 0 1 N N N 12.679 -4.871 0.264 1.013 2.242 0.044 CAG 4XJ 3 4XJ CAM C4 C 0 1 Y N N 11.868 -4.322 -0.752 2.061 1.175 -0.135 CAM 4XJ 4 4XJ CAE C5 C 0 1 Y N N 12.423 -3.375 -1.621 3.292 1.539 -0.662 CAE 4XJ 5 4XJ CAC C6 C 0 1 Y N N 11.648 -2.804 -2.635 4.282 0.594 -0.847 CAC 4XJ 6 4XJ CAD C7 C 0 1 Y N N 10.293 -3.123 -2.816 4.049 -0.724 -0.507 CAD 4XJ 7 4XJ CAL C8 C 0 1 Y N N 9.759 -4.083 -1.943 2.820 -1.092 0.022 CAL 4XJ 8 4XJ NAB N1 N 0 1 N N N 8.465 -4.443 -2.051 2.582 -2.425 0.366 NAB 4XJ 9 4XJ CAN C9 C 0 1 Y N N 10.512 -4.672 -0.902 1.823 -0.137 0.210 CAN 4XJ 10 4XJ CAJ C10 C 0 1 N N N 9.898 -5.625 -0.051 0.508 -0.579 0.797 CAJ 4XJ 11 4XJ NAO N2 N 0 1 N N N 10.634 -5.926 1.197 -0.530 0.426 0.546 NAO 4XJ 12 4XJ CAH C11 C 0 1 N N N 10.068 -7.032 2.031 -1.793 0.052 1.197 CAH 4XJ 13 4XJ C1 C12 C 0 1 N N N 8.554 -6.868 2.292 -2.907 0.987 0.722 C1 4XJ 14 4XJ O2 O1 O 0 1 N N N 7.819 -7.358 1.160 -3.099 0.823 -0.684 O2 4XJ 15 4XJ CAF C13 C 0 1 N N N 10.403 -8.451 1.499 -2.147 -1.391 0.831 CAF 4XJ 16 4XJ OAK O2 O 0 1 N N N 11.641 -8.906 2.078 -2.404 -1.477 -0.572 OAK 4XJ 17 4XJ CAA C14 C 0 1 N N N 12.337 -9.792 1.190 -2.747 -2.790 -1.021 CAA 4XJ 18 4XJ H1 H1 H 0 1 N N N 5.908 -7.659 0.403 -5.074 1.428 -0.748 H1 4XJ 19 4XJ H2 H2 H 0 1 N N N 6.080 -7.855 2.181 -3.872 2.702 -1.060 H2 4XJ 20 4XJ H3 H3 H 0 1 N N N 6.111 -6.214 1.450 -4.207 1.472 -2.302 H3 4XJ 21 4XJ H4 H4 H 0 1 N N N 12.184 -6.959 0.210 0.329 1.674 2.007 H4 4XJ 22 4XJ H5 H5 H 0 1 N N N 12.601 -6.328 1.839 -0.914 2.447 0.992 H5 4XJ 23 4XJ H6 H6 H 0 1 N N N 13.652 -5.142 -0.171 0.567 2.477 -0.923 H6 4XJ 24 4XJ H7 H7 H 0 1 N N N 12.826 -4.111 1.045 1.477 3.139 0.455 H7 4XJ 25 4XJ H8 H8 H 0 1 N N N 13.457 -3.084 -1.507 3.477 2.569 -0.929 H8 4XJ 26 4XJ H9 H9 H 0 1 N N N 12.109 -2.092 -3.303 5.238 0.886 -1.257 H9 4XJ 27 4XJ H10 H10 H 0 1 N N N 9.695 -2.656 -3.584 4.820 -1.466 -0.653 H10 4XJ 28 4XJ H11 H11 H 0 1 N N N 8.251 -5.131 -1.358 3.275 -3.091 0.235 H11 4XJ 29 4XJ H12 H12 H 0 1 N N N 7.884 -3.641 -1.915 1.723 -2.684 0.736 H12 4XJ 30 4XJ H13 H13 H 0 1 N N N 8.904 -5.244 0.225 0.211 -1.525 0.343 H13 4XJ 31 4XJ H14 H14 H 0 1 N N N 9.788 -6.563 -0.615 0.623 -0.718 1.872 H14 4XJ 32 4XJ H16 H16 H 0 1 N N N 10.553 -6.959 3.016 -1.683 0.136 2.278 H16 4XJ 33 4XJ H17 H17 H 0 1 N N N 8.322 -5.804 2.448 -3.832 0.744 1.246 H17 4XJ 34 4XJ H18 H18 H 0 1 N N N 8.272 -7.440 3.188 -2.629 2.019 0.934 H18 4XJ 35 4XJ H19 H19 H 0 1 N N N 9.594 -9.145 1.773 -1.315 -2.046 1.088 H19 4XJ 36 4XJ H20 H20 H 0 1 N N N 10.502 -8.417 0.404 -3.035 -1.698 1.383 H20 4XJ 37 4XJ H21 H21 H 0 1 N N N 13.276 -10.121 1.660 -1.927 -3.474 -0.802 H21 4XJ 38 4XJ H22 H22 H 0 1 N N N 11.707 -10.668 0.978 -3.648 -3.126 -0.507 H22 4XJ 39 4XJ H23 H23 H 0 1 N N N 12.562 -9.267 0.250 -2.927 -2.771 -2.096 H23 4XJ 40 # 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 4XJ CAD CAC DOUB Y N 1 4XJ CAD CAL SING Y N 2 4XJ CAC CAE SING Y N 3 4XJ NAB CAL SING N N 4 4XJ CAL CAN DOUB Y N 5 4XJ CAE CAM DOUB Y N 6 4XJ CAN CAM SING Y N 7 4XJ CAN CAJ SING N N 8 4XJ CAM CAG SING N N 9 4XJ CAJ NAO SING N N 10 4XJ CAG CAI SING N N 11 4XJ CAI NAO SING N N 12 4XJ O2 C3 SING N N 13 4XJ O2 C1 SING N N 14 4XJ CAA OAK SING N N 15 4XJ NAO CAH SING N N 16 4XJ CAF CAH SING N N 17 4XJ CAF OAK SING N N 18 4XJ CAH C1 SING N N 19 4XJ C3 H1 SING N N 20 4XJ C3 H2 SING N N 21 4XJ C3 H3 SING N N 22 4XJ CAI H4 SING N N 23 4XJ CAI H5 SING N N 24 4XJ CAG H6 SING N N 25 4XJ CAG H7 SING N N 26 4XJ CAE H8 SING N N 27 4XJ CAC H9 SING N N 28 4XJ CAD H10 SING N N 29 4XJ NAB H11 SING N N 30 4XJ NAB H12 SING N N 31 4XJ CAJ H13 SING N N 32 4XJ CAJ H14 SING N N 33 4XJ CAH H16 SING N N 34 4XJ C1 H17 SING N N 35 4XJ C1 H18 SING N N 36 4XJ CAF H19 SING N N 37 4XJ CAF H20 SING N N 38 4XJ CAA H21 SING N N 39 4XJ CAA H22 SING N N 40 4XJ CAA H23 SING N N 41 # 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 4XJ SMILES ACDLabs 12.01 "COCC(N2CCc1cccc(c1C2)N)COC" 4XJ InChI InChI 1.03 "InChI=1S/C14H22N2O2/c1-17-9-12(10-18-2)16-7-6-11-4-3-5-14(15)13(11)8-16/h3-5,12H,6-10,15H2,1-2H3" 4XJ InChIKey InChI 1.03 NLRZZRKZNUFUOJ-UHFFFAOYSA-N 4XJ SMILES_CANONICAL CACTVS 3.385 "COCC(COC)N1CCc2cccc(N)c2C1" 4XJ SMILES CACTVS 3.385 "COCC(COC)N1CCc2cccc(N)c2C1" 4XJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COCC(COC)N1CCc2cccc(c2C1)N" 4XJ SMILES "OpenEye OEToolkits" 1.9.2 "COCC(COC)N1CCc2cccc(c2C1)N" # 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 4XJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine" 4XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1,3-dimethoxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XJ "Create component" 2015-06-17 RCSB 4XJ "Initial release" 2016-06-29 RCSB #