data_BZN # _chem_comp.id BZN _chem_comp.name "N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H32 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-05 _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 416.577 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZN _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 3BHE _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 BZN C2 C2 C 0 1 N N N 20.603 0.280 15.311 0.763 1.347 0.691 C2 BZN 1 BZN C3 C3 C 0 1 N N R 20.491 -1.012 16.144 0.096 -0.011 0.380 C3 BZN 2 BZN C4 C4 C 0 1 N N R 19.756 -1.999 15.205 -1.319 0.343 -0.120 C4 BZN 3 BZN C5 C5 C 0 1 N N N 20.223 -1.562 13.804 -1.389 1.885 -0.070 C5 BZN 4 BZN C6 C6 C 0 1 N N N 18.245 -1.719 15.314 -2.377 -0.266 0.801 C6 BZN 5 BZN N1 N1 N 0 1 N N N 20.387 -0.091 13.905 0.028 2.326 -0.150 N1 BZN 6 BZN C15 C15 C 0 1 N N N 21.905 -1.531 16.420 0.876 -0.749 -0.709 C15 BZN 7 BZN N16 N16 N 0 1 N N N 21.862 -2.775 17.165 2.207 -1.097 -0.206 N16 BZN 8 BZN C24 C24 C 0 1 N N N 20.829 -3.114 18.117 2.345 -2.004 0.936 C24 BZN 9 BZN C25 C25 C 0 1 N N N 20.969 -2.327 19.430 2.313 -3.453 0.443 C25 BZN 10 BZN C27 C27 C 0 1 N N N 21.900 -3.065 20.410 3.538 -3.719 -0.436 C27 BZN 11 BZN C26 C26 C 0 1 N N N 19.581 -2.174 20.081 2.331 -4.401 1.643 C26 BZN 12 BZN S17 S17 S 0 1 N N N 22.975 -3.756 16.879 3.557 -0.464 -0.928 S17 BZN 13 BZN O29 O29 O 0 1 N N N 22.899 -4.861 17.797 4.650 -1.273 -0.514 O29 BZN 14 BZN O28 O28 O 0 1 N N N 24.213 -3.030 16.681 3.220 -0.252 -2.292 O28 BZN 15 BZN C18 C18 C 0 1 Y N N 22.475 -4.324 15.268 3.824 1.130 -0.227 C18 BZN 16 BZN C23 C23 C 0 1 Y N N 21.555 -5.364 15.160 4.493 1.253 0.976 C23 BZN 17 BZN C22 C22 C 0 1 Y N N 21.189 -5.814 13.889 4.702 2.504 1.526 C22 BZN 18 BZN C21 C21 C 0 1 Y N N 21.729 -5.200 12.758 4.243 3.632 0.872 C21 BZN 19 BZN C20 C20 C 0 1 Y N N 22.616 -4.130 12.877 3.575 3.509 -0.332 C20 BZN 20 BZN C19 C19 C 0 1 Y N N 23.009 -3.693 14.143 3.370 2.259 -0.884 C19 BZN 21 BZN O7 O7 O 0 1 N N N 17.457 -2.757 14.759 -3.677 -0.027 0.258 O7 BZN 22 BZN C8 C8 C 0 1 N N N 17.735 -4.052 15.270 -4.744 -0.558 1.047 C8 BZN 23 BZN C9 C9 C 0 1 Y N N 16.945 -4.341 16.537 -6.061 -0.249 0.384 C9 BZN 24 BZN C14 C14 C 0 1 Y N N 17.125 -5.571 17.182 -6.602 -1.137 -0.527 C14 BZN 25 BZN C13 C13 C 0 1 Y N N 16.427 -5.832 18.364 -7.810 -0.854 -1.135 C13 BZN 26 BZN C12 C12 C 0 1 Y N N 15.526 -4.906 18.891 -8.479 0.318 -0.831 C12 BZN 27 BZN C11 C11 C 0 1 Y N N 15.304 -3.699 18.218 -7.939 1.205 0.081 C11 BZN 28 BZN C10 C10 C 0 1 Y N N 16.029 -3.428 17.055 -6.732 0.919 0.692 C10 BZN 29 BZN H2 H2 H 0 1 N N N 19.844 1.008 15.634 0.651 1.593 1.747 H2 BZN 30 BZN H2A H2A H 0 1 N N N 21.591 0.746 15.444 1.817 1.324 0.415 H2A BZN 31 BZN H3 H3 H 0 1 N N N 19.973 -0.875 17.105 0.037 -0.619 1.283 H3 BZN 32 BZN H4 H4 H 0 1 N N N 19.951 -3.058 15.428 -1.458 -0.009 -1.143 H4 BZN 33 BZN H5 H5 H 0 1 N N N 21.171 -2.049 13.533 -1.954 2.268 -0.920 H5 BZN 34 BZN H5A H5A H 0 1 N N N 19.505 -1.846 13.020 -1.837 2.215 0.866 H5A BZN 35 BZN H6 H6 H 0 1 N N N 17.986 -1.617 16.378 -2.211 -1.340 0.885 H6 BZN 36 BZN H6A H6A H 0 1 N N N 18.033 -0.799 14.749 -2.306 0.191 1.788 H6A BZN 37 BZN HN1 HN1 H 0 1 N N N 19.563 0.361 13.563 0.135 3.263 0.208 HN1 BZN 38 BZN H15 H15 H 0 1 N N N 22.416 -1.705 15.462 0.343 -1.659 -0.985 H15 BZN 39 BZN H15A H15A H 0 0 N N N 22.446 -0.781 17.016 0.975 -0.106 -1.584 H15A BZN 40 BZN H24 H24 H 0 1 N N N 19.851 -2.880 17.671 3.292 -1.813 1.440 H24 BZN 41 BZN H24A H24A H 0 0 N N N 20.922 -4.185 18.352 1.522 -1.840 1.632 H24A BZN 42 BZN H25 H25 H 0 1 N N N 21.398 -1.340 19.203 1.406 -3.619 -0.138 H25 BZN 43 BZN H27 H27 H 0 1 N N N 22.874 -3.241 19.929 4.445 -3.552 0.145 H27 BZN 44 BZN H27A H27A H 0 0 N N N 22.042 -2.452 21.312 3.515 -4.750 -0.787 H27A BZN 45 BZN H27B H27B H 0 0 N N N 21.449 -4.029 20.688 3.525 -3.043 -1.291 H27B BZN 46 BZN H26 H26 H 0 1 N N N 19.691 -2.138 21.175 1.459 -4.211 2.269 H26 BZN 47 BZN H26A H26A H 0 0 N N N 19.111 -1.244 19.728 2.309 -5.432 1.292 H26A BZN 48 BZN H26B H26B H 0 0 N N N 18.950 -3.032 19.804 3.239 -4.234 2.224 H26B BZN 49 BZN H23 H23 H 0 1 N N N 21.131 -5.816 16.045 4.851 0.372 1.487 H23 BZN 50 BZN H22 H22 H 0 1 N N N 20.492 -6.632 13.782 5.224 2.600 2.467 H22 BZN 51 BZN H21 H21 H 0 1 N N N 21.456 -5.558 11.776 4.406 4.610 1.302 H21 BZN 52 BZN H20 H20 H 0 1 N N N 22.997 -3.641 11.993 3.217 4.391 -0.843 H20 BZN 53 BZN H19 H19 H 0 1 N N N 23.713 -2.881 14.250 2.851 2.163 -1.826 H19 BZN 54 BZN H8 H8 H 0 1 N N N 17.464 -4.797 14.508 -4.626 -1.638 1.136 H8 BZN 55 BZN H8A H8A H 0 1 N N N 18.806 -4.102 15.515 -4.721 -0.108 2.039 H8A BZN 56 BZN H14 H14 H 0 1 N N N 17.796 -6.310 16.770 -6.079 -2.052 -0.764 H14 BZN 57 BZN H13 H13 H 0 1 N N N 16.588 -6.768 18.879 -8.232 -1.547 -1.848 H13 BZN 58 BZN H12 H12 H 0 1 N N N 15.004 -5.119 19.812 -9.423 0.539 -1.307 H12 BZN 59 BZN H11 H11 H 0 1 N N N 14.583 -2.988 18.592 -8.461 2.120 0.318 H11 BZN 60 BZN H10 H10 H 0 1 N N N 15.876 -2.488 16.545 -6.312 1.611 1.408 H10 BZN 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 BZN C2 C3 SING N N 1 BZN C2 N1 SING N N 2 BZN C3 C4 SING N N 3 BZN C3 C15 SING N N 4 BZN C4 C5 SING N N 5 BZN C4 C6 SING N N 6 BZN C5 N1 SING N N 7 BZN C6 O7 SING N N 8 BZN C15 N16 SING N N 9 BZN N16 C24 SING N N 10 BZN N16 S17 SING N N 11 BZN C24 C25 SING N N 12 BZN C25 C27 SING N N 13 BZN C25 C26 SING N N 14 BZN S17 O29 DOUB N N 15 BZN S17 O28 DOUB N N 16 BZN S17 C18 SING N N 17 BZN C18 C23 DOUB Y N 18 BZN C18 C19 SING Y N 19 BZN C23 C22 SING Y N 20 BZN C22 C21 DOUB Y N 21 BZN C21 C20 SING Y N 22 BZN C20 C19 DOUB Y N 23 BZN O7 C8 SING N N 24 BZN C8 C9 SING N N 25 BZN C9 C14 DOUB Y N 26 BZN C9 C10 SING Y N 27 BZN C14 C13 SING Y N 28 BZN C13 C12 DOUB Y N 29 BZN C12 C11 SING Y N 30 BZN C11 C10 DOUB Y N 31 BZN C2 H2 SING N N 32 BZN C2 H2A SING N N 33 BZN C3 H3 SING N N 34 BZN C4 H4 SING N N 35 BZN C5 H5 SING N N 36 BZN C5 H5A SING N N 37 BZN C6 H6 SING N N 38 BZN C6 H6A SING N N 39 BZN N1 HN1 SING N N 40 BZN C15 H15 SING N N 41 BZN C15 H15A SING N N 42 BZN C24 H24 SING N N 43 BZN C24 H24A SING N N 44 BZN C25 H25 SING N N 45 BZN C27 H27 SING N N 46 BZN C27 H27A SING N N 47 BZN C27 H27B SING N N 48 BZN C26 H26 SING N N 49 BZN C26 H26A SING N N 50 BZN C26 H26B SING N N 51 BZN C23 H23 SING N N 52 BZN C22 H22 SING N N 53 BZN C21 H21 SING N N 54 BZN C20 H20 SING N N 55 BZN C19 H19 SING N N 56 BZN C8 H8 SING N N 57 BZN C8 H8A SING N N 58 BZN C14 H14 SING N N 59 BZN C13 H13 SING N N 60 BZN C12 H12 SING N N 61 BZN C11 H11 SING N N 62 BZN C10 H10 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 BZN SMILES ACDLabs 10.04 "O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2ccccc2" BZN SMILES_CANONICAL CACTVS 3.341 "CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)[S](=O)(=O)c3ccccc3" BZN SMILES CACTVS 3.341 "CC(C)CN(C[CH]1CNC[CH]1COCc2ccccc2)[S](=O)(=O)c3ccccc3" BZN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CN(C[C@H]1CNC[C@@H]1COCc2ccccc2)S(=O)(=O)c3ccccc3" BZN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC1CNCC1COCc2ccccc2)S(=O)(=O)c3ccccc3" BZN InChI InChI 1.03 "InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1" BZN InChIKey InChI 1.03 DGURGFSAQIBQCO-FGZHOGPDSA-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 BZN "SYSTEMATIC NAME" ACDLabs 10.04 "N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide" BZN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-methylpropyl)-N-[[(3R,4R)-4-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BZN "Create component" 2007-12-05 PDBJ BZN "Modify aromatic_flag" 2011-06-04 RCSB BZN "Modify descriptor" 2011-06-04 RCSB BZN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BZN _pdbx_chem_comp_synonyms.name "N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##