data_BEP # _chem_comp.id BEP _chem_comp.name "1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BEPRIDIL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 366.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BEP _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 1DTL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BEP C1 C1 C 0 1 N N N 3.718 12.751 -3.104 -0.019 -0.970 2.172 C1 BEP 1 BEP C2 C2 C 0 1 N N S 3.481 11.507 -3.942 -0.316 -0.049 0.988 C2 BEP 2 BEP C3 C3 C 0 1 N N N 3.332 10.253 -3.067 -0.093 -0.811 -0.319 C3 BEP 3 BEP O1 O1 O 0 1 N N N 2.640 12.951 -2.208 -0.377 -0.312 3.389 O1 BEP 4 BEP N2 N2 N 0 1 N N N 4.570 11.303 -4.880 0.580 1.113 1.036 N2 BEP 5 BEP N3 N3 N 0 1 N N N 3.343 9.111 -3.994 -0.377 0.070 -1.453 N3 BEP 6 BEP C4 C4 C 0 1 N N N 3.187 13.653 -1.097 -0.200 -1.263 4.441 C4 BEP 7 BEP C5 C5 C 0 1 N N N 2.905 15.146 -1.241 -0.705 -0.668 5.757 C5 BEP 8 BEP C6 C6 C 0 1 N N N 2.076 15.671 -0.067 -0.602 -1.719 6.864 C6 BEP 9 BEP C7 C7 C 0 1 N N N 4.213 15.931 -1.353 0.146 0.546 6.128 C7 BEP 10 BEP C8 C8 C 0 1 N N N 5.226 12.549 -5.237 0.288 1.822 2.295 C8 BEP 11 BEP C9 C9 C 0 1 N N N 6.192 12.087 -6.331 1.558 1.745 3.168 C9 BEP 12 BEP C10 C10 C 0 1 N N N 5.334 11.064 -7.080 2.682 1.491 2.128 C10 BEP 13 BEP C11 C11 C 0 1 N N N 4.078 10.991 -6.211 1.959 0.585 1.101 C11 BEP 14 BEP C12 C12 C 0 1 N N N 4.043 7.959 -3.467 0.692 0.886 -2.032 C12 BEP 15 BEP C13 C13 C 0 1 Y N N 4.212 7.832 -2.038 1.376 0.113 -3.130 C13 BEP 16 BEP C14 C14 C 0 1 Y N N 5.374 8.280 -1.404 0.917 0.205 -4.430 C14 BEP 17 BEP C15 C15 C 0 1 Y N N 5.522 8.166 -0.029 1.545 -0.503 -5.437 C15 BEP 18 BEP C16 C16 C 0 1 Y N N 4.525 7.556 0.723 2.632 -1.305 -5.143 C16 BEP 19 BEP C17 C17 C 0 1 Y N N 3.360 7.115 0.102 3.091 -1.397 -3.843 C17 BEP 20 BEP C18 C18 C 0 1 Y N N 3.201 7.255 -1.272 2.467 -0.684 -2.837 C18 BEP 21 BEP C19 C19 C 0 1 Y N N 2.002 8.762 -4.197 -1.668 0.133 -1.983 C19 BEP 22 BEP C20 C20 C 0 1 Y N N 0.994 9.395 -3.482 -1.939 0.969 -3.059 C20 BEP 23 BEP C21 C21 C 0 1 Y N N -0.335 9.043 -3.701 -3.216 1.029 -3.580 C21 BEP 24 BEP C22 C22 C 0 1 Y N N -0.631 8.060 -4.636 -4.225 0.258 -3.032 C22 BEP 25 BEP C23 C23 C 0 1 Y N N 0.376 7.424 -5.353 -3.958 -0.575 -1.962 C23 BEP 26 BEP C24 C24 C 0 1 Y N N 1.700 7.766 -5.120 -2.682 -0.643 -1.439 C24 BEP 27 BEP H11 1H1 H 0 1 N N N 4.698 12.715 -2.574 1.043 -1.210 2.189 H11 BEP 28 BEP H12 2H1 H 0 1 N N N 3.905 13.649 -3.736 -0.597 -1.889 2.072 H12 BEP 29 BEP H21 1H2 H 0 1 N N N 2.529 11.668 -4.500 -1.351 0.287 1.040 H21 BEP 30 BEP H31 1H3 H 0 1 N N N 4.098 10.179 -2.260 0.942 -1.148 -0.371 H31 BEP 31 BEP H32 2H3 H 0 1 N N N 2.437 10.277 -2.401 -0.758 -1.674 -0.354 H32 BEP 32 BEP H41 1H4 H 0 1 N N N 2.821 13.248 -0.124 0.858 -1.507 4.535 H41 BEP 33 BEP H42 2H4 H 0 1 N N N 4.273 13.442 -0.961 -0.762 -2.168 4.212 H42 BEP 34 BEP H51 1H5 H 0 1 N N N 2.314 15.290 -2.175 -1.745 -0.362 5.642 H51 BEP 35 BEP H61 1H6 H 0 1 N N N 1.870 16.761 -0.172 -0.962 -1.296 7.802 H61 BEP 36 BEP H62 2H6 H 0 1 N N N 1.134 15.087 0.062 -1.209 -2.586 6.600 H62 BEP 37 BEP H63 3H6 H 0 1 N N N 2.558 15.438 0.911 0.436 -2.026 6.979 H63 BEP 38 BEP H71 1H7 H 0 1 N N N 4.007 17.021 -1.458 1.170 0.227 6.322 H71 BEP 39 BEP H72 2H7 H 0 1 N N N 4.897 15.719 -0.498 0.138 1.260 5.304 H72 BEP 40 BEP H73 3H7 H 0 1 N N N 4.855 15.549 -2.180 -0.262 1.018 7.021 H73 BEP 41 BEP H81 1H8 H 0 1 N N N 4.541 13.379 -5.528 0.043 2.863 2.087 H81 BEP 42 BEP H82 2H8 H 0 1 N N N 5.697 13.097 -4.388 -0.543 1.339 2.808 H82 BEP 43 BEP H91 1H9 H 0 1 N N N 6.622 12.900 -6.960 1.723 2.686 3.692 H91 BEP 44 BEP H92 2H9 H 0 1 N N N 7.176 11.709 -5.968 1.492 0.916 3.873 H92 BEP 45 BEP H101 1H10 H 0 0 N N N 5.149 11.302 -8.153 3.004 2.425 1.666 H101 BEP 46 BEP H102 2H10 H 0 0 N N N 5.830 10.084 -7.270 3.525 0.971 2.583 H102 BEP 47 BEP H111 1H11 H 0 0 N N N 3.520 10.028 -6.284 1.953 -0.449 1.446 H111 BEP 48 BEP H112 2H11 H 0 0 N N N 3.238 11.637 -6.556 2.440 0.657 0.126 H112 BEP 49 BEP H121 1H12 H 0 0 N N N 3.553 7.034 -3.853 0.268 1.803 -2.444 H121 BEP 50 BEP H122 2H12 H 0 0 N N N 5.044 7.895 -3.953 1.418 1.137 -1.258 H122 BEP 51 BEP H141 1H14 H 0 0 N N N 6.186 8.730 -1.998 0.068 0.832 -4.660 H141 BEP 52 BEP H151 1H15 H 0 0 N N N 6.427 8.558 0.463 1.186 -0.431 -6.453 H151 BEP 53 BEP H161 1H16 H 0 0 N N N 4.658 7.422 1.809 3.122 -1.860 -5.930 H161 BEP 54 BEP H171 1H17 H 0 0 N N N 2.558 6.652 0.701 3.940 -2.024 -3.613 H171 BEP 55 BEP H181 1H18 H 0 0 N N N 2.272 6.908 -1.754 2.826 -0.756 -1.821 H181 BEP 56 BEP H201 1H20 H 0 0 N N N 1.247 10.173 -2.743 -1.152 1.573 -3.486 H201 BEP 57 BEP H211 1H21 H 0 0 N N N -1.145 9.537 -3.139 -3.428 1.679 -4.416 H211 BEP 58 BEP H221 1H22 H 0 0 N N N -1.683 7.779 -4.812 -5.223 0.306 -3.442 H221 BEP 59 BEP H231 1H23 H 0 0 N N N 0.126 6.653 -6.101 -4.748 -1.176 -1.536 H231 BEP 60 BEP H241 1H24 H 0 0 N N N 2.507 7.249 -5.665 -2.474 -1.295 -0.603 H241 BEP 61 # # 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 BEP C1 C2 SING N N 1 BEP C1 O1 SING N N 2 BEP C1 H11 SING N N 3 BEP C1 H12 SING N N 4 BEP C2 C3 SING N N 5 BEP C2 N2 SING N N 6 BEP C2 H21 SING N N 7 BEP C3 N3 SING N N 8 BEP C3 H31 SING N N 9 BEP C3 H32 SING N N 10 BEP O1 C4 SING N N 11 BEP N2 C8 SING N N 12 BEP N2 C11 SING N N 13 BEP N3 C12 SING N N 14 BEP N3 C19 SING N N 15 BEP C4 C5 SING N N 16 BEP C4 H41 SING N N 17 BEP C4 H42 SING N N 18 BEP C5 C6 SING N N 19 BEP C5 C7 SING N N 20 BEP C5 H51 SING N N 21 BEP C6 H61 SING N N 22 BEP C6 H62 SING N N 23 BEP C6 H63 SING N N 24 BEP C7 H71 SING N N 25 BEP C7 H72 SING N N 26 BEP C7 H73 SING N N 27 BEP C8 C9 SING N N 28 BEP C8 H81 SING N N 29 BEP C8 H82 SING N N 30 BEP C9 C10 SING N N 31 BEP C9 H91 SING N N 32 BEP C9 H92 SING N N 33 BEP C10 C11 SING N N 34 BEP C10 H101 SING N N 35 BEP C10 H102 SING N N 36 BEP C11 H111 SING N N 37 BEP C11 H112 SING N N 38 BEP C12 C13 SING N N 39 BEP C12 H121 SING N N 40 BEP C12 H122 SING N N 41 BEP C13 C14 DOUB Y N 42 BEP C13 C18 SING Y N 43 BEP C14 C15 SING Y N 44 BEP C14 H141 SING N N 45 BEP C15 C16 DOUB Y N 46 BEP C15 H151 SING N N 47 BEP C16 C17 SING Y N 48 BEP C16 H161 SING N N 49 BEP C17 C18 DOUB Y N 50 BEP C17 H171 SING N N 51 BEP C18 H181 SING N N 52 BEP C19 C20 DOUB Y N 53 BEP C19 C24 SING Y N 54 BEP C20 C21 SING Y N 55 BEP C20 H201 SING N N 56 BEP C21 C22 DOUB Y N 57 BEP C21 H211 SING N N 58 BEP C22 C23 SING Y N 59 BEP C22 H221 SING N N 60 BEP C23 C24 DOUB Y N 61 BEP C23 H231 SING N N 62 BEP C24 H241 SING N N 63 # # 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 BEP SMILES ACDLabs 10.04 "O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3" BEP SMILES_CANONICAL CACTVS 3.341 "CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3" BEP SMILES CACTVS 3.341 "CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3" BEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3" BEP SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3" BEP InChI InChI 1.03 "InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1" BEP InChIKey InChI 1.03 UIEATEWHFDRYRU-DEOSSOPVSA-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 BEP "SYSTEMATIC NAME" ACDLabs 10.04 "N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline" BEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BEP "Create component" 2000-01-24 PDBJ BEP "Modify descriptor" 2011-06-04 RCSB BEP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BEP _pdbx_chem_comp_synonyms.name BEPRIDIL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##