data_2PM # _chem_comp.id 2PM _chem_comp.name "N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C17 H21 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIPHENHYDRAMINE; ANTISTOMINUM; BENZHYDRAMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-30 _chem_comp.pdbx_modified_date 2020-05-26 _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 255.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2AOT _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 2PM C1 C1 C 0 1 Y N N 43.436 -35.286 0.527 2.036 3.323 -0.858 C1 2PM 1 2PM C2 C2 C 0 1 Y N N 44.357 -36.346 0.695 2.002 3.758 0.453 C2 2PM 2 2PM C3 C3 C 0 1 Y N N 44.383 -37.420 -0.222 1.409 2.975 1.426 C3 2PM 3 2PM C4 C4 C 0 1 Y N N 43.490 -37.440 -1.307 0.846 1.759 1.086 C4 2PM 4 2PM C5 C5 C 0 1 Y N N 42.544 -36.358 -1.482 0.884 1.322 -0.225 C5 2PM 5 2PM C6 C6 C 0 1 Y N N 42.535 -35.294 -0.556 1.477 2.105 -1.197 C6 2PM 6 2PM C7 C7 C 0 1 N N N 41.575 -36.361 -2.643 0.275 -0.006 -0.594 C7 2PM 7 2PM C8 C8 C 0 1 Y N N 40.185 -36.792 -2.212 1.233 -1.114 -0.242 C8 2PM 8 2PM C9 C9 C 0 1 Y N N 39.077 -35.937 -2.424 2.093 -1.615 -1.201 C9 2PM 9 2PM C10 C10 C 0 1 Y N N 37.788 -36.335 -2.030 2.972 -2.632 -0.878 C10 2PM 10 2PM C11 C11 C 0 1 Y N N 37.592 -37.590 -1.419 2.991 -3.147 0.405 C11 2PM 11 2PM C12 C12 C 0 1 Y N N 38.689 -38.449 -1.202 2.132 -2.645 1.364 C12 2PM 12 2PM C13 C13 C 0 1 Y N N 39.979 -38.056 -1.597 1.256 -1.626 1.042 C13 2PM 13 2PM O1 O1 O 0 1 N N N 41.635 -35.456 -3.716 -0.947 -0.186 0.125 O1 2PM 14 2PM C14 C14 C 0 1 N N N 42.736 -35.535 -4.576 -1.794 -0.992 -0.696 C14 2PM 15 2PM C15 C15 C 0 1 N N N 42.844 -34.208 -5.313 -3.127 -1.224 0.020 C15 2PM 16 2PM N1 N1 N 0 1 N N N 43.133 -32.963 -4.638 -3.832 0.056 0.168 N1 2PM 17 2PM C16 C16 C 0 1 N N N 44.194 -32.925 -3.663 -4.395 0.382 -1.149 C16 2PM 18 2PM C17 C17 C 0 1 N N N 41.961 -32.372 -4.048 -4.970 -0.190 1.064 C17 2PM 19 2PM H1 H1 H 0 1 N N N 43.420 -34.448 1.244 2.500 3.934 -1.618 H1 2PM 20 2PM H2 H2 H 0 1 N N N 45.058 -36.335 1.545 2.440 4.709 0.718 H2 2PM 21 2PM H3 H3 H 0 1 N N N 45.102 -38.245 -0.090 1.383 3.315 2.451 H3 2PM 22 2PM H4 H4 H 0 1 N N N 43.530 -38.289 -2.008 0.382 1.148 1.846 H4 2PM 23 2PM H6 H6 H 0 1 N N N 41.819 -34.463 -0.679 1.504 1.765 -2.222 H6 2PM 24 2PM H7 H7 H 0 1 N N N 42.075 -37.140 -3.263 0.072 -0.027 -1.665 H7 2PM 25 2PM H9 H9 H 0 1 N N N 39.219 -34.952 -2.900 2.078 -1.213 -2.203 H9 2PM 26 2PM H10 H10 H 0 1 N N N 36.930 -35.662 -2.200 3.644 -3.024 -1.628 H10 2PM 27 2PM H11 H11 H 0 1 N N N 36.579 -37.900 -1.110 3.678 -3.942 0.657 H11 2PM 28 2PM H12 H12 H 0 1 N N N 38.537 -39.430 -0.722 2.147 -3.048 2.366 H12 2PM 29 2PM H13 H13 H 0 1 N N N 40.828 -38.738 -1.424 0.584 -1.234 1.792 H13 2PM 30 2PM H141 1H14 H 0 0 N N N 43.677 -35.816 -4.049 -1.312 -1.951 -0.884 H141 2PM 31 2PM H142 2H14 H 0 0 N N N 42.685 -36.410 -5.264 -1.974 -0.483 -1.643 H142 2PM 32 2PM H151 1H15 H 0 0 N N N 43.599 -34.334 -6.123 -2.940 -1.652 1.005 H151 2PM 33 2PM H152 2H15 H 0 0 N N N 41.900 -34.066 -5.889 -3.739 -1.911 -0.565 H152 2PM 34 2PM H161 1H16 H 0 0 N N N 44.416 -31.964 -3.142 -3.586 0.574 -1.853 H161 2PM 35 2PM H162 2H16 H 0 0 N N N 44.005 -33.712 -2.896 -4.995 -0.456 -1.505 H162 2PM 36 2PM H163 3H16 H 0 0 N N N 45.130 -33.301 -4.137 -5.023 1.269 -1.067 H163 2PM 37 2PM H171 1H17 H 0 0 N N N 42.183 -31.411 -3.527 -5.623 -0.944 0.624 H171 2PM 38 2PM H172 2H17 H 0 0 N N N 41.153 -32.240 -4.805 -4.604 -0.544 2.027 H172 2PM 39 2PM H173 3H17 H 0 0 N N N 41.450 -33.089 -3.364 -5.528 0.735 1.205 H173 2PM 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 2PM C1 C2 DOUB Y N 1 2PM C1 C6 SING Y N 2 2PM C1 H1 SING N N 3 2PM C2 C3 SING Y N 4 2PM C2 H2 SING N N 5 2PM C3 C4 DOUB Y N 6 2PM C3 H3 SING N N 7 2PM C4 C5 SING Y N 8 2PM C4 H4 SING N N 9 2PM C5 C6 DOUB Y N 10 2PM C5 C7 SING N N 11 2PM C6 H6 SING N N 12 2PM C7 C8 SING N N 13 2PM C7 O1 SING N N 14 2PM C7 H7 SING N N 15 2PM C8 C9 DOUB Y N 16 2PM C8 C13 SING Y N 17 2PM C9 C10 SING Y N 18 2PM C9 H9 SING N N 19 2PM C10 C11 DOUB Y N 20 2PM C10 H10 SING N N 21 2PM C11 C12 SING Y N 22 2PM C11 H11 SING N N 23 2PM C12 C13 DOUB Y N 24 2PM C12 H12 SING N N 25 2PM C13 H13 SING N N 26 2PM O1 C14 SING N N 27 2PM C14 C15 SING N N 28 2PM C14 H141 SING N N 29 2PM C14 H142 SING N N 30 2PM C15 N1 SING N N 31 2PM C15 H151 SING N N 32 2PM C15 H152 SING N N 33 2PM N1 C16 SING N N 34 2PM N1 C17 SING N N 35 2PM C16 H161 SING N N 36 2PM C16 H162 SING N N 37 2PM C16 H163 SING N N 38 2PM C17 H171 SING N N 39 2PM C17 H172 SING N N 40 2PM C17 H173 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 2PM SMILES ACDLabs 10.04 "O(CCN(C)C)C(c1ccccc1)c2ccccc2" 2PM SMILES_CANONICAL CACTVS 3.341 "CN(C)CCOC(c1ccccc1)c2ccccc2" 2PM SMILES CACTVS 3.341 "CN(C)CCOC(c1ccccc1)c2ccccc2" 2PM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCOC(c1ccccc1)c2ccccc2" 2PM SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCOC(c1ccccc1)c2ccccc2" 2PM InChI InChI 1.03 "InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3" 2PM InChIKey InChI 1.03 ZZVUWRFHKOJYTH-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 2PM "SYSTEMATIC NAME" ACDLabs 10.04 "2-(diphenylmethoxy)-N,N-dimethylethanamine" 2PM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-benzhydryloxy-N,N-dimethyl-ethanamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PM "Create component" 2005-08-30 RCSB 2PM "Modify descriptor" 2011-06-04 RCSB 2PM "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 2PM DIPHENHYDRAMINE ? ? 2 2PM ANTISTOMINUM ? ? 3 2PM BENZHYDRAMINE ? ? #