data_HZ4 # _chem_comp.id HZ4 _chem_comp.name "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H26 Cl2 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-30 _chem_comp.pdbx_modified_date 2019-01-25 _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 461.402 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZ4 _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 6E7S _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 HZ4 C01 C1 C 0 1 Y N N -16.103 -65.525 162.856 4.816 0.465 1.592 C01 HZ4 1 HZ4 C02 C2 C 0 1 Y N N -16.725 -66.766 163.076 5.505 1.664 1.615 C02 HZ4 2 HZ4 C03 C3 C 0 1 Y N N -15.950 -67.885 163.444 6.357 1.992 0.577 C03 HZ4 3 HZ4 C04 C4 C 0 1 Y N N -14.585 -67.759 163.600 6.521 1.119 -0.486 C04 HZ4 4 HZ4 C05 C5 C 0 1 Y N N -13.960 -66.513 163.388 5.831 -0.079 -0.508 C05 HZ4 5 HZ4 C06 C6 C 0 1 Y N N -14.731 -65.400 163.005 4.979 -0.406 0.531 C06 HZ4 6 HZ4 C07 C7 C 0 1 N N N -14.040 -64.012 162.762 4.228 -1.712 0.507 C07 HZ4 7 HZ4 C08 C8 C 0 1 N N N -14.437 -63.376 161.390 2.883 -1.514 -0.194 C08 HZ4 8 HZ4 N09 N1 N 0 1 N N N -14.430 -61.948 161.482 2.151 -2.788 -0.218 N09 HZ4 9 HZ4 C10 C9 C 0 1 N N N -15.406 -61.387 160.528 2.841 -3.776 -1.057 C10 HZ4 10 HZ4 C11 C10 C 0 1 N N N -15.401 -59.849 160.599 2.300 -5.174 -0.749 C11 HZ4 11 HZ4 C12 C11 C 0 1 N N N -13.093 -61.440 161.158 0.766 -2.591 -0.666 C12 HZ4 12 HZ4 C13 C12 C 0 1 N N S -12.056 -61.919 162.190 -0.056 -1.978 0.470 C13 HZ4 13 HZ4 C14 C13 C 0 1 N N N -10.712 -61.215 161.910 -1.482 -1.714 -0.018 C14 HZ4 14 HZ4 O15 O1 O 0 1 N N N -9.932 -61.253 163.101 -2.216 -1.035 1.003 O15 HZ4 15 HZ4 C16 C14 C 0 1 Y N N -8.793 -60.412 163.057 -3.511 -0.724 0.729 C16 HZ4 16 HZ4 C17 C15 C 0 1 Y N N -8.572 -59.587 161.939 -4.063 -1.070 -0.495 C17 HZ4 17 HZ4 C18 C16 C 0 1 Y N N -7.442 -58.764 161.891 -5.378 -0.754 -0.774 C18 HZ4 18 HZ4 C19 C17 C 0 1 Y N N -6.567 -58.737 162.954 -6.148 -0.090 0.171 C19 HZ4 19 HZ4 C20 C18 C 0 1 Y N N -6.773 -59.582 164.063 -5.595 0.257 1.397 C20 HZ4 20 HZ4 C21 C19 C 0 1 Y N N -7.897 -60.402 164.113 -4.281 -0.065 1.676 C21 HZ4 21 HZ4 N22 N2 N 0 1 N N N -5.352 -57.904 162.880 -7.481 0.231 -0.111 N22 HZ4 22 HZ4 S23 S1 S 0 1 N N N -3.998 -58.451 161.942 -7.902 1.796 -0.449 S23 HZ4 23 HZ4 C24 C20 C 0 1 N N N -4.445 -58.546 160.164 -6.995 2.191 -1.970 C24 HZ4 24 HZ4 O25 O2 O 0 1 N N N -3.505 -59.758 162.436 -9.299 1.737 -0.702 O25 HZ4 25 HZ4 O26 O3 O 0 1 N N N -2.833 -57.591 162.151 -7.387 2.542 0.646 O26 HZ4 26 HZ4 O27 O4 O 0 1 N N N -12.477 -61.600 163.451 -0.090 -2.882 1.575 O27 HZ4 27 HZ4 CL1 CL1 CL 0 0 N N N -13.616 -69.204 164.072 7.590 1.530 -1.791 CL28 HZ4 28 HZ4 CL2 CL2 CL 0 0 N N N -16.719 -69.477 163.718 7.221 3.497 0.605 CL29 HZ4 29 HZ4 H1 H1 H 0 1 N N N -16.695 -64.668 162.571 4.154 0.207 2.405 H1 HZ4 30 HZ4 H2 H2 H 0 1 N N N -17.795 -66.862 162.963 5.376 2.344 2.444 H2 HZ4 31 HZ4 H3 H3 H 0 1 N N N -12.893 -66.413 163.519 5.958 -0.761 -1.336 H3 HZ4 32 HZ4 H4 H4 H 0 1 N N N -12.949 -64.153 162.783 4.813 -2.457 -0.032 H4 HZ4 33 HZ4 H5 H5 H 0 1 N N N -14.336 -63.325 163.568 4.059 -2.053 1.528 H5 HZ4 34 HZ4 H6 H6 H 0 1 N N N -15.445 -63.716 161.111 2.298 -0.769 0.345 H6 HZ4 35 HZ4 H7 H7 H 0 1 N N N -13.717 -63.693 160.621 3.052 -1.174 -1.216 H7 HZ4 36 HZ4 H9 H9 H 0 1 N N N -16.411 -61.758 160.777 2.669 -3.544 -2.108 H9 HZ4 37 HZ4 H10 H10 H 0 1 N N N -15.140 -61.704 159.509 3.910 -3.747 -0.849 H10 HZ4 38 HZ4 H11 H11 H 0 1 N N N -16.133 -59.446 159.883 1.257 -5.236 -1.060 H11 HZ4 39 HZ4 H12 H12 H 0 1 N N N -15.669 -59.528 161.617 2.885 -5.918 -1.290 H12 HZ4 40 HZ4 H13 H13 H 0 1 N N N -14.398 -59.474 160.348 2.372 -5.363 0.322 H13 HZ4 41 HZ4 H14 H14 H 0 1 N N N -12.802 -61.803 160.161 0.754 -1.921 -1.526 H14 HZ4 42 HZ4 H15 H15 H 0 1 N N N -13.117 -60.340 161.156 0.335 -3.552 -0.948 H15 HZ4 43 HZ4 H16 H16 H 0 1 N N N -11.918 -63.004 162.077 0.401 -1.039 0.782 H16 HZ4 44 HZ4 H17 H17 H 0 1 N N N -10.180 -61.736 161.100 -1.451 -1.095 -0.915 H17 HZ4 45 HZ4 H18 H18 H 0 1 N N N -10.893 -60.170 161.617 -1.969 -2.662 -0.246 H18 HZ4 46 HZ4 H19 H19 H 0 1 N N N -9.274 -59.589 161.118 -3.464 -1.587 -1.230 H19 HZ4 47 HZ4 H20 H20 H 0 1 N N N -7.256 -58.151 161.022 -5.808 -1.024 -1.728 H20 HZ4 48 HZ4 H21 H21 H 0 1 N N N -6.059 -59.593 164.874 -6.193 0.773 2.133 H21 HZ4 49 HZ4 H22 H22 H 0 1 N N N -8.070 -61.030 164.975 -3.852 0.200 2.632 H22 HZ4 50 HZ4 H23 H23 H 0 1 N N N -5.026 -57.781 163.817 -8.158 -0.464 -0.109 H23 HZ4 51 HZ4 H24 H24 H 0 1 N N N -5.322 -59.198 160.040 -5.932 2.007 -1.817 H24 HZ4 52 HZ4 H25 H25 H 0 1 N N N -4.682 -57.539 159.791 -7.359 1.563 -2.783 H25 HZ4 53 HZ4 H26 H26 H 0 1 N N N -3.599 -58.958 159.595 -7.150 3.240 -2.223 H26 HZ4 54 HZ4 H27 H27 H 0 1 N N N -11.834 -61.897 164.085 -0.415 -3.765 1.352 H27 HZ4 55 # 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 HZ4 C24 S23 SING N N 1 HZ4 C10 C11 SING N N 2 HZ4 C10 N09 SING N N 3 HZ4 C12 N09 SING N N 4 HZ4 C12 C13 SING N N 5 HZ4 C08 N09 SING N N 6 HZ4 C08 C07 SING N N 7 HZ4 C18 C17 DOUB Y N 8 HZ4 C18 C19 SING Y N 9 HZ4 C14 C13 SING N N 10 HZ4 C14 O15 SING N N 11 HZ4 C17 C16 SING Y N 12 HZ4 S23 O26 DOUB N N 13 HZ4 S23 O25 DOUB N N 14 HZ4 S23 N22 SING N N 15 HZ4 C13 O27 SING N N 16 HZ4 C07 C06 SING N N 17 HZ4 C01 C06 DOUB Y N 18 HZ4 C01 C02 SING Y N 19 HZ4 N22 C19 SING N N 20 HZ4 C19 C20 DOUB Y N 21 HZ4 C06 C05 SING Y N 22 HZ4 C16 O15 SING N N 23 HZ4 C16 C21 DOUB Y N 24 HZ4 C02 C03 DOUB Y N 25 HZ4 C05 C04 DOUB Y N 26 HZ4 C03 C04 SING Y N 27 HZ4 C03 CL2 SING N N 28 HZ4 C04 CL1 SING N N 29 HZ4 C20 C21 SING Y N 30 HZ4 C01 H1 SING N N 31 HZ4 C02 H2 SING N N 32 HZ4 C05 H3 SING N N 33 HZ4 C07 H4 SING N N 34 HZ4 C07 H5 SING N N 35 HZ4 C08 H6 SING N N 36 HZ4 C08 H7 SING N N 37 HZ4 C10 H9 SING N N 38 HZ4 C10 H10 SING N N 39 HZ4 C11 H11 SING N N 40 HZ4 C11 H12 SING N N 41 HZ4 C11 H13 SING N N 42 HZ4 C12 H14 SING N N 43 HZ4 C12 H15 SING N N 44 HZ4 C13 H16 SING N N 45 HZ4 C14 H17 SING N N 46 HZ4 C14 H18 SING N N 47 HZ4 C17 H19 SING N N 48 HZ4 C18 H20 SING N N 49 HZ4 C20 H21 SING N N 50 HZ4 C21 H22 SING N N 51 HZ4 N22 H23 SING N N 52 HZ4 C24 H24 SING N N 53 HZ4 C24 H25 SING N N 54 HZ4 C24 H26 SING N N 55 HZ4 O27 H27 SING N N 56 # 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 HZ4 SMILES ACDLabs 12.01 "c1c(cc(c(c1)Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)C" HZ4 InChI InChI 1.03 "InChI=1S/C20H26Cl2N2O4S/c1-3-24(11-10-15-4-9-19(21)20(22)12-15)13-17(25)14-28-18-7-5-16(6-8-18)23-29(2,26)27/h4-9,12,17,23,25H,3,10-11,13-14H2,1-2H3/t17-/m0/s1" HZ4 InChIKey InChI 1.03 KHLCOSGYTJPDNE-KRWDZBQOSA-N HZ4 SMILES_CANONICAL CACTVS 3.385 "CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2" HZ4 SMILES CACTVS 3.385 "CCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2" HZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O" HZ4 SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O" # 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 HZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" HZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethyl-ethyl-amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HZ4 "Create component" 2018-07-30 RCSB HZ4 "Initial release" 2019-01-30 RCSB #