data_JC5 # _chem_comp.id JC5 _chem_comp.name "[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-14 _chem_comp.pdbx_modified_date 2019-07-12 _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 341.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JC5 _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 6QPL _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 JC5 N1 N1 N 0 1 N N N -5.519 -36.326 -8.902 3.274 4.211 0.356 N1 JC5 1 JC5 C4 C1 C 0 1 Y N N -7.357 -38.172 -6.821 4.716 1.311 0.073 C4 JC5 2 JC5 C5 C2 C 0 1 Y N N -7.150 -36.831 -7.125 3.549 1.908 -0.367 C5 JC5 3 JC5 C6 C3 C 0 1 N N N -5.755 -36.317 -7.448 3.559 3.351 -0.800 C6 JC5 4 JC5 C7 C4 C 0 1 Y N N -8.215 -35.942 -7.009 2.373 1.183 -0.410 C7 JC5 5 JC5 C8 C5 C 0 1 Y N N -9.442 -36.382 -6.548 2.362 -0.144 -0.013 C8 JC5 6 JC5 C10 C6 C 0 1 N N N -11.575 -33.600 -5.573 -1.155 -1.135 -0.496 C10 JC5 7 JC5 C13 C7 C 0 1 Y N N -14.433 -36.950 -4.728 -5.511 -0.020 -0.594 C13 JC5 8 JC5 C15 C8 C 0 1 Y N N -15.993 -38.770 -4.530 -7.073 1.436 0.488 C15 JC5 9 JC5 C17 C9 C 0 1 Y N N -14.485 -38.286 -2.728 -5.676 -0.005 1.795 C17 JC5 10 JC5 N N2 N 0 1 N N N -7.891 -40.449 -4.866 6.561 -1.464 -0.144 N JC5 11 JC5 C C10 C 0 1 N N N -11.792 -38.577 -6.606 3.793 -3.028 -0.185 C JC5 12 JC5 O O1 O 0 1 N N N -10.814 -38.141 -5.663 3.530 -2.047 0.821 O JC5 13 JC5 C1 C11 C 0 1 Y N N -9.619 -37.723 -6.207 3.536 -0.745 0.430 C1 JC5 14 JC5 C11 C12 C 0 1 N N N -12.044 -34.254 -4.282 -2.404 -0.405 -0.994 C11 JC5 15 JC5 C12 C13 C 0 1 N N N -13.713 -35.775 -5.317 -4.717 -0.735 -1.665 C12 JC5 16 JC5 C14 C14 C 0 1 Y N N -15.458 -37.724 -5.263 -6.495 0.946 -0.669 C14 JC5 17 JC5 C16 C15 C 0 1 Y N N -15.506 -39.054 -3.268 -6.665 0.958 1.720 C16 JC5 18 JC5 C18 C16 C 0 1 Y N N -13.948 -37.234 -3.457 -5.102 -0.499 0.640 C18 JC5 19 JC5 C19 C17 C 0 1 N N N -12.838 -36.291 -3.085 -4.030 -1.540 0.413 C19 JC5 20 JC5 C2 C18 C 0 1 Y N N -8.581 -38.642 -6.356 4.712 -0.013 0.471 C2 JC5 21 JC5 C3 C19 C 0 1 N N N -8.749 -40.100 -5.993 5.987 -0.661 0.944 C3 JC5 22 JC5 C9 C20 C 0 1 N N N -10.296 -34.186 -6.110 0.038 -0.177 -0.519 C9 JC5 23 JC5 N2 N3 N 0 1 N N N -12.492 -35.647 -4.417 -3.550 -1.324 -0.971 N2 JC5 24 JC5 O1 O2 O 0 1 N N N -10.531 -35.581 -6.346 1.205 -0.859 -0.054 O1 JC5 25 JC5 H27 H1 H 0 1 N N N -4.598 -35.985 -9.093 3.275 5.185 0.091 H27 JC5 26 JC5 H11 H2 H 0 1 N N N -5.607 -37.260 -9.248 2.399 3.956 0.789 H11 JC5 27 JC5 H7 H4 H 0 1 N N N -6.543 -38.870 -6.950 5.634 1.879 0.101 H7 JC5 28 JC5 H9 H5 H 0 1 N N N -5.011 -36.961 -6.958 2.799 3.506 -1.565 H9 JC5 29 JC5 H8 H6 H 0 1 N N N -5.654 -35.288 -7.072 4.540 3.601 -1.206 H8 JC5 30 JC5 H12 H7 H 0 1 N N N -8.082 -34.905 -7.280 1.462 1.651 -0.754 H12 JC5 31 JC5 H15 H8 H 0 1 N N N -11.415 -32.528 -5.383 -1.320 -1.484 0.523 H15 JC5 32 JC5 H16 H9 H 0 1 N N N -12.361 -33.724 -6.332 -0.950 -1.987 -1.144 H16 JC5 33 JC5 H22 H10 H 0 1 N N N -16.793 -39.365 -4.945 -7.845 2.188 0.430 H22 JC5 34 JC5 H24 H11 H 0 1 N N N -14.108 -38.507 -1.740 -5.358 -0.378 2.758 H24 JC5 35 JC5 H5 H12 H 0 1 N N N -8.014 -41.415 -4.639 6.710 -0.901 -0.969 H5 JC5 36 JC5 H6 H13 H 0 1 N N N -6.936 -40.283 -5.111 7.418 -1.910 0.148 H6 JC5 37 JC5 H2 H15 H 0 1 N N N -12.703 -38.888 -6.073 3.759 -4.023 0.260 H2 JC5 38 JC5 H1 H16 H 0 1 N N N -12.032 -37.752 -7.293 3.041 -2.954 -0.970 H1 JC5 39 JC5 H H17 H 0 1 N N N -11.395 -39.427 -7.179 4.781 -2.855 -0.612 H JC5 40 JC5 H17 H18 H 0 1 N N N -11.209 -34.232 -3.566 -2.610 0.447 -0.346 H17 JC5 41 JC5 H18 H19 H 0 1 N N N -12.883 -33.663 -3.886 -2.239 -0.055 -2.013 H18 JC5 42 JC5 H20 H20 H 0 1 N N N -13.419 -35.971 -6.359 -5.321 -1.520 -2.120 H20 JC5 43 JC5 H19 H21 H 0 1 N N N -14.334 -34.868 -5.275 -4.386 -0.026 -2.424 H19 JC5 44 JC5 H21 H22 H 0 1 N N N -15.837 -37.509 -6.251 -6.813 1.319 -1.631 H21 JC5 45 JC5 H23 H23 H 0 1 N N N -15.921 -39.875 -2.702 -7.119 1.338 2.623 H23 JC5 46 JC5 H25 H24 H 0 1 N N N -11.976 -36.835 -2.671 -3.214 -1.400 1.121 H25 JC5 47 JC5 H26 H25 H 0 1 N N N -13.181 -35.540 -2.358 -4.450 -2.541 0.515 H26 JC5 48 JC5 H3 H26 H 0 1 N N N -9.798 -40.286 -5.720 5.773 -1.306 1.797 H3 JC5 49 JC5 H4 H27 H 0 1 N N N -8.479 -40.722 -6.859 6.698 0.109 1.242 H4 JC5 50 JC5 H13 H28 H 0 1 N N N -9.487 -34.060 -5.376 0.203 0.172 -1.538 H13 JC5 51 JC5 H14 H29 H 0 1 N N N -10.019 -33.687 -7.050 -0.167 0.675 0.128 H14 JC5 52 # # 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 JC5 N1 C6 SING N N 1 JC5 C6 C5 SING N N 2 JC5 C5 C7 DOUB Y N 3 JC5 C5 C4 SING Y N 4 JC5 C7 C8 SING Y N 5 JC5 C4 C2 DOUB Y N 6 JC5 C O SING N N 7 JC5 C8 O1 SING N N 8 JC5 C8 C1 DOUB Y N 9 JC5 C2 C1 SING Y N 10 JC5 C2 C3 SING N N 11 JC5 O1 C9 SING N N 12 JC5 C1 O SING N N 13 JC5 C9 C10 SING N N 14 JC5 C3 N SING N N 15 JC5 C10 C11 SING N N 16 JC5 C12 C13 SING N N 17 JC5 C12 N2 SING N N 18 JC5 C14 C13 DOUB Y N 19 JC5 C14 C15 SING Y N 20 JC5 C13 C18 SING Y N 21 JC5 C15 C16 DOUB Y N 22 JC5 N2 C11 SING N N 23 JC5 N2 C19 SING N N 24 JC5 C18 C19 SING N N 25 JC5 C18 C17 DOUB Y N 26 JC5 C16 C17 SING Y N 27 JC5 N1 H27 SING N N 28 JC5 N1 H11 SING N N 29 JC5 C4 H7 SING N N 30 JC5 C6 H9 SING N N 31 JC5 C6 H8 SING N N 32 JC5 C7 H12 SING N N 33 JC5 C10 H15 SING N N 34 JC5 C10 H16 SING N N 35 JC5 C15 H22 SING N N 36 JC5 C17 H24 SING N N 37 JC5 N H5 SING N N 38 JC5 N H6 SING N N 39 JC5 C H2 SING N N 40 JC5 C H1 SING N N 41 JC5 C H SING N N 42 JC5 C11 H17 SING N N 43 JC5 C11 H18 SING N N 44 JC5 C12 H20 SING N N 45 JC5 C12 H19 SING N N 46 JC5 C14 H21 SING N N 47 JC5 C16 H23 SING N N 48 JC5 C19 H25 SING N N 49 JC5 C19 H26 SING N N 50 JC5 C3 H3 SING N N 51 JC5 C3 H4 SING N N 52 JC5 C9 H13 SING N N 53 JC5 C9 H14 SING N N 54 # # 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 JC5 InChI InChI 1.03 "InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3" JC5 InChIKey InChI 1.03 XQQZNYFJATXWON-UHFFFAOYSA-N JC5 SMILES_CANONICAL CACTVS 3.385 "COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2" JC5 SMILES CACTVS 3.385 "COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2" JC5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN" JC5 SMILES "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN" # _pdbx_chem_comp_identifier.comp_id JC5 _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 "[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]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 JC5 "Create component" 2019-02-14 RCSB JC5 "Other modification" 2019-03-12 RCSB JC5 "Initial release" 2019-07-17 RCSB ##