data_CXX # _chem_comp.id CXX _chem_comp.name "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-07 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 314.852 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CXX _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 2Q6H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 CXX C1 C1 C 0 1 Y N N 40.858 37.705 8.823 2.075 -0.738 -0.574 C1 CXX 1 CXX C2 C2 C 0 1 Y N N 41.157 36.556 9.587 3.343 -0.987 -0.098 C2 CXX 2 CXX C3 C3 C 0 1 Y N N 41.971 36.627 10.726 3.764 -0.366 1.064 C3 CXX 3 CXX C4 C4 C 0 1 Y N N 42.473 37.883 11.074 2.913 0.480 1.737 C4 CXX 4 CXX C5 C5 C 0 1 N N N 42.808 40.330 10.838 0.814 1.661 2.148 C5 CXX 5 CXX C6 C6 C 0 1 N N N 41.833 41.380 11.353 -0.659 1.701 1.828 C6 CXX 6 CXX C8 C8 C 0 1 Y N N 38.850 43.476 10.115 -1.758 4.096 -0.866 C8 CXX 7 CXX C9 C9 C 0 1 Y N N 38.556 42.942 8.870 -1.382 3.418 -2.013 C9 CXX 8 CXX C10 C10 C 0 1 Y N N 39.296 41.879 8.355 -0.790 2.171 -1.914 C10 CXX 9 CXX C11 C11 C 0 1 Y N N 40.379 41.298 9.078 -0.576 1.622 -0.657 C11 CXX 10 CXX C13 C13 C 0 1 Y N N 42.208 39.060 10.348 1.621 0.738 1.269 C13 CXX 11 CXX C14 C14 C 0 1 Y N N 41.383 38.979 9.197 1.213 0.135 0.100 C14 CXX 12 CXX C17 C17 C 0 1 N N N 41.072 39.997 5.021 -2.628 -2.389 -0.506 C17 CXX 13 CXX C18 C18 C 0 1 N N N 41.031 42.352 4.334 -4.570 -1.763 0.799 C18 CXX 14 CXX C7 C7 C 0 1 Y N N 39.903 42.943 10.866 -1.535 3.543 0.382 C7 CXX 15 CXX C12 C12 C 0 1 Y N N 40.715 41.860 10.425 -0.931 2.299 0.481 C12 CXX 16 CXX C15 C15 C 0 1 N N N 42.012 40.578 7.317 -0.767 -0.799 -1.003 C15 CXX 17 CXX C16 C16 C 0 1 N N N 42.083 39.637 6.119 -1.773 -1.251 0.056 C16 CXX 18 CXX C19 C19 C 0 1 N N N 41.277 40.648 2.643 -4.270 -4.062 0.101 C19 CXX 19 CXX N1 N1 N 0 1 N N N 41.099 40.175 8.439 -0.018 0.357 -0.503 N1 CXX 20 CXX N2 N2 N 0 1 N N N 41.593 41.008 4.050 -3.595 -2.824 0.512 N2 CXX 21 CXX CL2 CL2 CL 0 0 N N N 40.503 35.020 9.105 4.402 -2.070 -0.948 CL2 CXX 22 CXX H1 H1 H 0 1 N N N 40.228 37.620 7.950 1.742 -1.220 -1.482 H1 CXX 23 CXX H3 H3 H 0 1 N N N 42.200 35.748 11.310 4.760 -0.545 1.443 H3 CXX 24 CXX H4 H4 H 0 1 N N N 43.100 37.956 11.950 3.250 0.954 2.647 H4 CXX 25 CXX H51 1H5 H 0 1 N N N 43.481 40.074 11.669 1.216 2.669 2.050 H51 CXX 26 CXX H61 1H6 H 0 1 N N N 41.342 40.945 12.236 -1.054 0.685 1.849 H61 CXX 27 CXX H8 H8 H 0 1 N N N 38.269 44.299 10.503 -2.228 5.065 -0.946 H8 CXX 28 CXX H9 H9 H 0 1 N N N 37.743 43.355 8.291 -1.551 3.862 -2.983 H9 CXX 29 CXX H10 H10 H 0 1 N N N 39.042 41.485 7.382 -0.500 1.632 -2.803 H10 CXX 30 CXX H171 1H17 H 0 0 N N N 40.174 40.412 5.502 -3.163 -2.040 -1.389 H171 CXX 31 CXX H172 2H17 H 0 0 N N N 40.858 39.078 4.456 -1.985 -3.227 -0.777 H172 CXX 32 CXX H181 1H18 H 0 0 N N N 40.892 42.470 5.419 -5.111 -1.511 -0.113 H181 CXX 33 CXX H182 2H18 H 0 0 N N N 41.724 43.124 3.967 -5.273 -2.111 1.555 H182 CXX 34 CXX H183 3H18 H 0 0 N N N 40.061 42.458 3.827 -4.048 -0.880 1.167 H183 CXX 35 CXX H7 H7 H 0 1 N N N 40.111 43.377 11.833 -1.829 4.076 1.274 H7 CXX 36 CXX H151 1H15 H 0 0 N N N 43.027 40.648 7.735 -0.075 -1.613 -1.219 H151 CXX 37 CXX H152 2H15 H 0 0 N N N 41.598 41.519 6.926 -1.298 -0.522 -1.914 H152 CXX 38 CXX H161 1H16 H 0 0 N N N 41.869 38.616 6.467 -2.416 -0.414 0.328 H161 CXX 39 CXX H162 2H16 H 0 0 N N N 43.091 39.723 5.686 -1.239 -1.601 0.940 H162 CXX 40 CXX H191 1H19 H 0 0 N N N 41.199 41.564 2.038 -3.530 -4.851 -0.037 H191 CXX 41 CXX H192 2H19 H 0 0 N N N 42.077 40.010 2.240 -4.980 -4.362 0.872 H192 CXX 42 CXX H193 3H19 H 0 0 N N N 40.321 40.104 2.610 -4.800 -3.894 -0.836 H193 CXX 43 CXX H52 2H5 H 0 1 N N N 43.301 40.783 9.965 0.934 1.344 3.184 H52 CXX 44 CXX H62 2H6 H 0 1 N N N 42.454 42.273 11.518 -1.170 2.292 2.588 H62 CXX 45 # # 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 CXX C1 C14 DOUB Y N 1 CXX C1 C2 SING Y N 2 CXX C1 H1 SING N N 3 CXX C2 CL2 SING N N 4 CXX C2 C3 DOUB Y N 5 CXX C3 C4 SING Y N 6 CXX C3 H3 SING N N 7 CXX C4 C13 DOUB Y N 8 CXX C4 H4 SING N N 9 CXX C5 C13 SING N N 10 CXX C5 C6 SING N N 11 CXX C5 H51 SING N N 12 CXX C6 C12 SING N N 13 CXX C6 H61 SING N N 14 CXX C8 C9 DOUB Y N 15 CXX C8 C7 SING Y N 16 CXX C8 H8 SING N N 17 CXX C9 C10 SING Y N 18 CXX C9 H9 SING N N 19 CXX C10 C11 DOUB Y N 20 CXX C10 H10 SING N N 21 CXX C11 N1 SING N N 22 CXX C11 C12 SING Y N 23 CXX C13 C14 SING Y N 24 CXX C14 N1 SING N N 25 CXX C17 N2 SING N N 26 CXX C17 C16 SING N N 27 CXX C17 H171 SING N N 28 CXX C17 H172 SING N N 29 CXX C18 N2 SING N N 30 CXX C18 H181 SING N N 31 CXX C18 H182 SING N N 32 CXX C18 H183 SING N N 33 CXX C7 C12 DOUB Y N 34 CXX C7 H7 SING N N 35 CXX C15 C16 SING N N 36 CXX C15 N1 SING N N 37 CXX C15 H151 SING N N 38 CXX C15 H152 SING N N 39 CXX C16 H161 SING N N 40 CXX C16 H162 SING N N 41 CXX C19 N2 SING N N 42 CXX C19 H191 SING N N 43 CXX C19 H192 SING N N 44 CXX C19 H193 SING N N 45 CXX C5 H52 SING N N 46 CXX C6 H62 SING N N 47 # # 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 CXX SMILES ACDLabs 10.04 "Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C" CXX SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13" CXX SMILES CACTVS 3.341 "CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13" CXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl" CXX SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl" CXX InChI InChI 1.03 "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" CXX InChIKey InChI 1.03 GDLIGKIOYRNHDA-UHFFFAOYSA-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 CXX "SYSTEMATIC NAME" ACDLabs 10.04 "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" CXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-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 CXX "Create component" 2007-06-07 EBI CXX "Modify aromatic_flag" 2011-06-04 RCSB CXX "Modify descriptor" 2011-06-04 RCSB CXX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CXX _pdbx_chem_comp_synonyms.name "3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##