data_HYS # _chem_comp.id HYS _chem_comp.name "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 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 433.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HYS _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 6E7R _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 HYS C01 C1 C 0 1 Y N N -15.374 -66.251 163.194 7.385 -0.666 0.531 C01 HYS 1 HYS C02 C2 C 0 1 Y N N -16.709 -66.429 162.939 7.960 -0.526 -0.720 C02 HYS 2 HYS C03 C3 C 0 1 Y N N -17.495 -65.359 162.596 7.400 0.338 -1.645 C03 HYS 3 HYS C04 C4 C 0 1 Y N N -16.921 -64.102 162.457 6.268 1.061 -1.319 C04 HYS 4 HYS C05 C5 C 0 1 Y N N -15.554 -63.936 162.682 5.694 0.920 -0.068 C05 HYS 5 HYS C06 C6 C 0 1 Y N N -14.794 -64.999 163.074 6.249 0.054 0.854 C06 HYS 6 HYS C07 C7 C 0 1 N N N -14.898 -62.529 162.544 4.460 1.709 0.286 C07 HYS 7 HYS C08 C8 C 0 1 N N N -14.256 -62.316 161.166 3.214 0.906 -0.094 C08 HYS 8 HYS N09 N1 N 0 1 N N N -14.740 -61.004 160.548 2.011 1.674 0.252 N09 HYS 9 HYS C10 C9 C 0 1 N N N -14.043 -59.882 161.159 0.793 0.932 -0.100 C10 HYS 10 HYS C11 C10 C 0 1 N N S -12.549 -60.218 161.316 -0.436 1.763 0.274 C11 HYS 11 HYS C12 C11 C 0 1 N N N -11.761 -58.927 161.590 -1.704 0.990 -0.092 C12 HYS 12 HYS O13 O1 O 0 1 N N N -10.808 -59.204 162.640 -2.849 1.811 0.149 O13 HYS 13 HYS C14 C12 C 0 1 Y N N -9.647 -58.451 162.580 -4.066 1.270 -0.127 C14 HYS 14 HYS C15 C13 C 0 1 Y N N -8.795 -58.407 163.691 -5.218 2.013 0.084 C15 HYS 15 HYS C16 C14 C 0 1 Y N N -7.620 -57.651 163.644 -6.455 1.465 -0.196 C16 HYS 16 HYS C17 C15 C 0 1 Y N N -7.318 -56.923 162.519 -6.544 0.170 -0.689 C17 HYS 17 HYS C18 C16 C 0 1 Y N N -8.154 -56.982 161.389 -5.390 -0.573 -0.900 C18 HYS 18 HYS C19 C17 C 0 1 Y N N -9.328 -57.741 161.434 -4.154 -0.021 -0.624 C19 HYS 19 HYS N20 N2 N 0 1 N N N -6.096 -56.111 162.491 -7.796 -0.387 -0.973 N20 HYS 20 HYS S21 S1 S 0 1 N N N -4.774 -56.584 161.516 -8.452 -1.514 0.048 S21 HYS 21 HYS C22 C18 C 0 1 N N N -5.297 -56.790 159.828 -8.716 -0.618 1.603 C22 HYS 22 HYS O23 O2 O 0 1 N N N -4.152 -57.805 162.029 -9.695 -1.849 -0.552 O23 HYS 23 HYS O24 O3 O 0 1 N N N -3.674 -55.624 161.623 -7.426 -2.486 0.201 O24 HYS 24 HYS O25 O4 O 0 1 N N N -12.375 -61.102 162.382 -0.426 2.023 1.679 O25 HYS 25 HYS CL1 CL1 CL 0 0 N N N -17.402 -68.033 163.095 9.382 -1.433 -1.130 CL26 HYS 26 HYS CL2 CL2 CL 0 0 N N N -14.402 -67.632 163.620 8.086 -1.750 1.692 CL27 HYS 27 HYS H1 H1 H 0 1 N N N -18.554 -65.493 162.435 7.848 0.449 -2.621 H1 HYS 28 HYS H2 H2 H 0 1 N N N -17.531 -63.256 162.176 5.832 1.735 -2.040 H2 HYS 29 HYS H3 H3 H 0 1 N N N -13.744 -64.865 163.290 5.800 -0.055 1.831 H3 HYS 30 HYS H4 H4 H 0 1 N N N -14.121 -62.424 163.316 4.451 1.908 1.358 H4 HYS 31 HYS H5 H5 H 0 1 N N N -15.672 -61.762 162.696 4.463 2.653 -0.258 H5 HYS 32 HYS H6 H6 H 0 1 N N N -14.532 -63.151 160.505 3.223 0.707 -1.166 H6 HYS 33 HYS H7 H7 H 0 1 N N N -13.162 -62.282 161.277 3.211 -0.039 0.451 H7 HYS 34 HYS H8 H8 H 0 1 N N N -15.723 -60.907 160.703 2.022 2.581 -0.190 H8 HYS 35 HYS H10 H10 H 0 1 N N N -14.152 -58.993 160.520 0.785 0.734 -1.172 H10 HYS 36 HYS H11 H11 H 0 1 N N N -14.477 -59.678 162.149 0.773 -0.012 0.445 H11 HYS 37 HYS H12 H12 H 0 1 N N N -12.186 -60.662 160.378 -0.416 2.707 -0.270 H12 HYS 38 HYS H13 H13 H 0 1 N N N -11.232 -58.611 160.679 -1.671 0.714 -1.146 H13 HYS 39 HYS H14 H14 H 0 1 N N N -12.448 -58.130 161.910 -1.769 0.089 0.517 H14 HYS 40 HYS H15 H15 H 0 1 N N N -9.046 -58.958 164.585 -5.149 3.020 0.468 H15 HYS 41 HYS H16 H16 H 0 1 N N N -6.950 -57.639 164.491 -7.352 2.043 -0.031 H16 HYS 42 HYS H17 H17 H 0 1 N N N -7.890 -56.444 160.491 -5.458 -1.579 -1.287 H17 HYS 43 HYS H18 H18 H 0 1 N N N -9.984 -57.773 160.577 -3.256 -0.599 -0.788 H18 HYS 44 HYS H19 H19 H 0 1 N N N -5.759 -56.065 163.431 -8.280 -0.112 -1.767 H19 HYS 45 HYS H20 H20 H 0 1 N N N -6.122 -57.516 159.785 -7.778 -0.167 1.926 H20 HYS 46 HYS H21 H21 H 0 1 N N N -5.638 -55.823 159.429 -9.461 0.163 1.450 H21 HYS 47 HYS H22 H22 H 0 1 N N N -4.454 -57.158 159.225 -9.068 -1.311 2.366 H22 HYS 48 HYS H23 H23 H 0 1 N N N -11.452 -61.307 162.476 -0.442 1.226 2.227 H23 HYS 49 # 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 HYS C22 S21 SING N N 1 HYS N09 C10 SING N N 2 HYS N09 C08 SING N N 3 HYS C10 C11 SING N N 4 HYS C08 C07 SING N N 5 HYS C11 C12 SING N N 6 HYS C11 O25 SING N N 7 HYS C18 C19 DOUB Y N 8 HYS C18 C17 SING Y N 9 HYS C19 C14 SING Y N 10 HYS S21 O24 DOUB N N 11 HYS S21 O23 DOUB N N 12 HYS S21 N20 SING N N 13 HYS C12 O13 SING N N 14 HYS C04 C03 DOUB Y N 15 HYS C04 C05 SING Y N 16 HYS N20 C17 SING N N 17 HYS C17 C16 DOUB Y N 18 HYS C07 C05 SING N N 19 HYS C14 O13 SING N N 20 HYS C14 C15 DOUB Y N 21 HYS C03 C02 SING Y N 22 HYS C05 C06 DOUB Y N 23 HYS C02 CL1 SING N N 24 HYS C02 C01 DOUB Y N 25 HYS C06 C01 SING Y N 26 HYS C01 CL2 SING N N 27 HYS C16 C15 SING Y N 28 HYS C03 H1 SING N N 29 HYS C04 H2 SING N N 30 HYS C06 H3 SING N N 31 HYS C07 H4 SING N N 32 HYS C07 H5 SING N N 33 HYS C08 H6 SING N N 34 HYS C08 H7 SING N N 35 HYS N09 H8 SING N N 36 HYS C10 H10 SING N N 37 HYS C10 H11 SING N N 38 HYS C11 H12 SING N N 39 HYS C12 H13 SING N N 40 HYS C12 H14 SING N N 41 HYS C15 H15 SING N N 42 HYS C16 H16 SING N N 43 HYS C18 H17 SING N N 44 HYS C19 H18 SING N N 45 HYS N20 H19 SING N N 46 HYS C22 H20 SING N N 47 HYS C22 H21 SING N N 48 HYS C22 H22 SING N N 49 HYS O25 H23 SING N N 50 # 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 HYS SMILES ACDLabs 12.01 "c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O" HYS InChI InChI 1.03 "InChI=1S/C18H22Cl2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1" HYS InChIKey InChI 1.03 GEFDXUZHLNJUMR-HNNXBMFYSA-N HYS SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1" HYS SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1" HYS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)OC[C@H](CNCCc2ccc(c(c2)Cl)Cl)O" HYS SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2)Cl)Cl)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 HYS "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" HYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethylamino]-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 HYS "Create component" 2018-07-30 RCSB HYS "Initial release" 2019-01-30 RCSB #