data_332 # _chem_comp.id 332 _chem_comp.name "(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 329.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 332 _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 3EBF _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 332 C9 C9 C 0 1 N N N 122.954 112.001 33.578 -2.430 -2.165 -0.055 C9 332 1 332 O10 O10 O 0 1 N N N 124.172 111.427 33.011 -3.787 -1.879 -0.382 O10 332 2 332 C3 C3 C 0 1 Y N N 125.045 112.125 32.229 -4.328 -0.752 0.173 C3 332 3 332 C4 C4 C 0 1 Y N N 124.960 113.421 31.848 -3.924 0.503 -0.215 C4 332 4 332 C6 C6 C 0 1 N N N 123.964 114.487 32.130 -2.925 0.704 -1.277 C6 332 5 332 N23 N23 N 0 1 N N N 123.919 115.517 31.288 -3.116 1.645 -2.270 N23 332 6 332 N7 N7 N 0 1 N N N 123.113 114.533 33.137 -1.841 -0.048 -1.247 N7 332 7 332 C8 C8 C 0 1 N N N 124.257 113.441 35.258 -0.109 -1.276 -0.068 C8 332 8 332 C11 C11 C 0 1 N N R 123.050 113.434 34.176 -1.589 -0.888 -0.081 C11 332 9 332 O12 O12 O 0 1 N N N 124.460 114.711 35.904 0.692 -0.097 0.025 O12 332 10 332 C13 C13 C 0 1 Y N N 123.667 114.970 37.069 2.041 -0.266 0.048 C13 332 11 332 C18 C18 C 0 1 Y N N 124.047 116.040 37.952 2.583 -1.542 -0.018 C18 332 12 332 C17 C17 C 0 1 Y N N 123.256 116.321 39.128 3.953 -1.706 0.007 C17 332 13 332 C16 C16 C 0 1 Y N N 122.091 115.545 39.426 4.790 -0.604 0.097 C16 332 14 332 C22 C22 C 0 1 N N N 121.268 115.877 40.689 6.280 -0.836 0.125 C22 332 15 332 C21 C21 C 0 1 N N N 120.023 114.932 40.886 7.016 0.466 -0.191 C21 332 16 332 N20 N20 N 0 1 N N N 119.478 114.451 39.576 6.481 1.528 0.675 N20 332 17 332 C19 C19 C 0 1 N N N 120.466 113.623 38.831 5.124 1.891 0.253 C19 332 18 332 C15 C15 C 0 1 Y N N 121.706 114.466 38.539 4.254 0.665 0.161 C15 332 19 332 C14 C14 C 0 1 Y N N 122.473 114.193 37.401 2.879 0.834 0.132 C14 332 20 332 S5 S5 S 0 1 Y N N 126.321 113.844 30.842 -4.770 1.717 0.720 S5 332 21 332 C1 C1 C 0 1 Y N N 126.944 112.204 31.023 -5.645 0.518 1.564 C1 332 22 332 C2 C2 C 0 1 Y N N 126.193 111.428 31.752 -5.300 -0.705 1.158 C2 332 23 332 H9 H9 H 0 1 N N N 122.212 112.041 32.767 -2.386 -2.605 0.942 H9 332 24 332 H9A H9A H 0 1 N N N 122.701 111.352 34.429 -2.029 -2.875 -0.778 H9A 332 25 332 HN23 HN23 H 0 0 N N N 123.209 116.147 31.603 -3.919 2.189 -2.275 HN23 332 26 332 HN2A HN2A H 0 0 N N N 124.496 115.640 30.480 -2.446 1.763 -2.961 HN2A 332 27 332 H8 H8 H 0 1 N N N 124.020 112.699 36.035 0.091 -1.920 0.788 H8 332 28 332 H8A H8A H 0 1 N N N 125.181 113.211 34.708 0.135 -1.809 -0.988 H8A 332 29 332 H11 H11 H 0 1 N N N 122.113 113.681 34.697 -1.803 -0.311 0.818 H11 332 30 332 H18 H18 H 0 1 N N N 124.923 116.633 37.736 1.935 -2.403 -0.089 H18 332 31 332 H17 H17 H 0 1 N N N 123.547 117.124 39.789 4.375 -2.698 -0.043 H17 332 32 332 H22 H22 H 0 1 N N N 121.924 115.769 41.565 6.572 -1.186 1.115 H22 332 33 332 H22A H22A H 0 0 N N N 120.887 116.902 40.573 6.543 -1.590 -0.616 H22A 332 34 332 H21 H21 H 0 1 N N N 120.332 114.060 41.481 8.082 0.340 0.001 H21 332 35 332 H21A H21A H 0 0 N N N 119.235 115.504 41.397 6.858 0.731 -1.237 H21A 332 36 332 HN20 HN20 H 0 0 N N N 118.665 113.896 39.753 6.495 1.246 1.644 HN20 332 37 332 H19 H19 H 0 1 N N N 120.748 112.750 39.438 4.695 2.583 0.977 H19 332 38 332 H19A H19A H 0 0 N N N 120.022 113.278 37.886 5.168 2.375 -0.723 H19A 332 39 332 H14 H14 H 0 1 N N N 122.175 113.385 36.749 2.458 1.827 0.179 H14 332 40 332 H1 H1 H 0 1 N N N 127.866 111.872 30.570 -6.382 0.723 2.327 H1 332 41 332 H2 H2 H 0 1 N N N 126.412 110.392 31.967 -5.748 -1.598 1.569 H2 332 42 # 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 332 C9 O10 SING N N 1 332 C9 C11 SING N N 2 332 O10 C3 SING N N 3 332 C3 C4 DOUB Y N 4 332 C3 C2 SING Y N 5 332 C4 C6 SING N N 6 332 C4 S5 SING Y N 7 332 C6 N23 SING N N 8 332 C6 N7 DOUB N N 9 332 N7 C11 SING N N 10 332 C8 C11 SING N N 11 332 C8 O12 SING N N 12 332 O12 C13 SING N N 13 332 C13 C18 DOUB Y N 14 332 C13 C14 SING Y N 15 332 C18 C17 SING Y N 16 332 C17 C16 DOUB Y N 17 332 C16 C22 SING N N 18 332 C16 C15 SING Y N 19 332 C22 C21 SING N N 20 332 C21 N20 SING N N 21 332 N20 C19 SING N N 22 332 C19 C15 SING N N 23 332 C15 C14 DOUB Y N 24 332 S5 C1 SING Y N 25 332 C1 C2 DOUB Y N 26 332 C9 H9 SING N N 27 332 C9 H9A SING N N 28 332 N23 HN23 SING N N 29 332 N23 HN2A SING N N 30 332 C8 H8 SING N N 31 332 C8 H8A SING N N 32 332 C11 H11 SING N N 33 332 C18 H18 SING N N 34 332 C17 H17 SING N N 35 332 C22 H22 SING N N 36 332 C22 H22A SING N N 37 332 C21 H21 SING N N 38 332 C21 H21A SING N N 39 332 N20 HN20 SING N N 40 332 C19 H19 SING N N 41 332 C19 H19A SING N N 42 332 C14 H14 SING N N 43 332 C1 H1 SING N N 44 332 C2 H2 SING N N 45 # 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 332 SMILES ACDLabs 10.04 "N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3" 332 SMILES_CANONICAL CACTVS 3.341 "NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14" 332 SMILES CACTVS 3.341 "NC1=N[CH](COc2ccc3CCNCc3c2)COc4ccsc14" 332 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1OC[C@@H]3COc4ccsc4C(=N3)N)CNCC2" 332 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1OCC3COc4ccsc4C(=N3)N)CNCC2" 332 InChI InChI 1.03 "InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1" 332 InChIKey InChI 1.03 UDFXWCLBONUMNA-CYBMUJFWSA-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 332 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine" 332 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-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 332 "Create component" 2008-09-26 RCSB 332 "Modify aromatic_flag" 2011-06-04 RCSB 332 "Modify descriptor" 2011-06-04 RCSB #