data_HXM # _chem_comp.id HXM _chem_comp.name "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 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 475.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXM _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 6E7W _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 HXM C10 C1 C 0 1 N N N 131.414 -70.472 294.983 2.073 3.236 0.058 C10 HXM 1 HXM C12 C2 C 0 1 N N N 130.442 -69.328 294.722 2.803 3.872 -1.126 C12 HXM 2 HXM C13 C3 C 0 1 N N N 129.856 -72.229 294.685 0.671 1.297 0.430 C13 HXM 3 HXM C14 C4 C 0 1 N N S 129.029 -72.824 293.550 -0.530 1.740 -0.408 C14 HXM 4 HXM C17 C5 C 0 1 Y N N 125.572 -72.313 292.533 -4.133 0.974 -0.308 C17 HXM 5 HXM C18 C6 C 0 1 Y N N 124.889 -72.869 291.463 -4.262 0.226 0.853 C18 HXM 6 HXM C19 C7 C 0 1 Y N N 123.542 -72.599 291.279 -5.501 -0.253 1.232 C19 HXM 7 HXM C22 C8 C 0 1 Y N N 124.911 -71.454 293.397 -5.248 1.245 -1.087 C22 HXM 8 HXM N23 N1 N 0 1 N N N 121.447 -71.523 292.005 -7.872 -0.472 0.834 N23 HXM 9 HXM C01 C9 C 0 1 Y N N 135.195 -75.480 293.185 7.383 0.026 1.102 C01 HXM 10 HXM C02 C10 C 0 1 Y N N 134.823 -76.791 292.941 7.533 -1.202 0.482 C02 HXM 11 HXM C03 C11 C 0 1 Y N N 133.494 -77.101 292.712 6.629 -1.602 -0.487 C03 HXM 12 HXM C04 C12 C 0 1 Y N N 132.526 -76.109 292.777 5.577 -0.775 -0.834 C04 HXM 13 HXM C05 C13 C 0 1 Y N N 132.882 -74.817 293.130 5.428 0.452 -0.214 C05 HXM 14 HXM C06 C14 C 0 1 Y N N 134.221 -74.494 293.291 6.331 0.852 0.754 C06 HXM 15 HXM C07 C15 C 0 1 N N N 131.816 -73.719 293.154 4.282 1.354 -0.593 C07 HXM 16 HXM C08 C16 C 0 1 N N N 132.135 -72.587 294.137 3.075 1.045 0.296 C08 HXM 17 HXM N09 N2 N 0 1 N N N 131.053 -71.612 294.154 1.908 1.796 -0.184 N09 HXM 18 HXM C11 C17 C 0 1 N N N 132.862 -70.055 294.708 2.889 3.448 1.335 C11 HXM 19 HXM C15 C18 C 0 1 N N N 127.551 -72.549 293.783 -1.808 1.128 0.168 C15 HXM 20 HXM O16 O1 O 0 1 N N N 126.965 -72.352 292.534 -2.913 1.446 -0.680 O16 HXM 21 HXM C20 C19 C 0 1 Y N N 122.878 -71.758 292.159 -6.617 0.013 0.450 C20 HXM 22 HXM C21 C20 C 0 1 Y N N 123.557 -71.205 293.231 -6.488 0.767 -0.709 C21 HXM 23 HXM S24 S1 S 0 1 N N N 120.370 -71.964 293.262 -8.536 -1.766 0.042 S24 HXM 24 HXM C25 C21 C 0 1 N N N 121.076 -71.523 294.879 -7.418 -3.146 0.412 C25 HXM 25 HXM O26 O2 O 0 1 N N N 120.038 -73.389 293.195 -9.793 -1.959 0.678 O26 HXM 26 HXM O27 O3 O 0 1 N N N 119.050 -71.356 293.077 -8.457 -1.415 -1.332 O27 HXM 27 HXM O28 O4 O 0 1 N N N 129.422 -72.238 292.337 -0.630 3.165 -0.382 O28 HXM 28 HXM CL1 CL1 CL 0 0 N N N 133.043 -78.792 292.365 6.817 -3.142 -1.266 CL29 HXM 29 HXM CL2 CL2 CL 0 0 N N N 136.041 -78.097 292.923 8.855 -2.239 0.919 CL30 HXM 30 HXM H1 H1 H 0 1 N N N 131.335 -70.757 296.043 1.093 3.700 0.172 H1 HXM 31 HXM H2 H2 H 0 1 N N N 130.714 -68.465 295.348 2.274 3.636 -2.049 H2 HXM 32 HXM H3 H3 H 0 1 N N N 130.490 -69.041 293.661 2.837 4.954 -0.993 H3 HXM 33 HXM H4 H4 H 0 1 N N N 129.420 -69.652 294.968 3.819 3.481 -1.179 H4 HXM 34 HXM H5 H5 H 0 1 N N N 129.259 -71.471 295.212 0.578 1.700 1.439 H5 HXM 35 HXM H6 H6 H 0 1 N N N 130.138 -73.027 295.387 0.701 0.208 0.475 H6 HXM 36 HXM H7 H7 H 0 1 N N N 129.190 -73.912 293.524 -0.398 1.404 -1.437 H7 HXM 37 HXM H8 H8 H 0 1 N N N 125.408 -73.515 290.770 -3.394 0.019 1.461 H8 HXM 38 HXM H9 H9 H 0 1 N N N 123.010 -73.043 290.451 -5.601 -0.836 2.136 H9 HXM 39 HXM H10 H10 H 0 1 N N N 125.452 -70.978 294.201 -5.148 1.831 -1.988 H10 HXM 40 HXM H11 H11 H 0 1 N N N 121.330 -70.541 291.855 -8.353 -0.051 1.563 H11 HXM 41 HXM H12 H12 H 0 1 N N N 136.239 -75.224 293.293 8.085 0.337 1.862 H12 HXM 42 HXM H13 H13 H 0 1 N N N 131.496 -76.344 292.553 4.872 -1.086 -1.591 H13 HXM 43 HXM H14 H14 H 0 1 N N N 134.508 -73.474 293.499 6.211 1.808 1.241 H14 HXM 44 HXM H15 H15 H 0 1 N N N 131.732 -73.291 292.144 4.577 2.394 -0.456 H15 HXM 45 HXM H16 H16 H 0 1 N N N 130.855 -74.171 293.442 4.017 1.185 -1.637 H16 HXM 46 HXM H17 H17 H 0 1 N N N 132.261 -73.007 295.146 2.860 -0.023 0.259 H17 HXM 47 HXM H18 H18 H 0 1 N N N 133.066 -72.090 293.828 3.297 1.335 1.323 H18 HXM 48 HXM H20 H20 H 0 1 N N N 133.122 -69.193 295.340 3.011 4.516 1.515 H20 HXM 49 HXM H21 H21 H 0 1 N N N 133.535 -70.894 294.937 2.369 2.994 2.178 H21 HXM 50 HXM H22 H22 H 0 1 N N N 132.969 -69.778 293.649 3.869 2.984 1.220 H22 HXM 51 HXM H23 H23 H 0 1 N N N 127.429 -71.648 294.403 -1.697 0.046 0.231 H23 HXM 52 HXM H24 H24 H 0 1 N N N 127.083 -73.407 294.287 -1.987 1.533 1.164 H24 HXM 53 HXM H25 H25 H 0 1 N N N 123.032 -70.580 293.938 -7.355 0.974 -1.318 H25 HXM 54 HXM H26 H26 H 0 1 N N N 120.375 -71.811 295.676 -7.447 -3.361 1.480 H26 HXM 55 HXM H27 H27 H 0 1 N N N 122.029 -72.053 295.020 -7.732 -4.028 -0.145 H27 HXM 56 HXM H28 H28 H 0 1 N N N 121.251 -70.438 294.919 -6.402 -2.877 0.123 H28 HXM 57 HXM H29 H29 H 0 1 N N N 130.345 -72.407 292.187 -0.748 3.535 0.503 H29 HXM 58 # 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 HXM C19 C18 DOUB Y N 1 HXM C19 C20 SING Y N 2 HXM C18 C17 SING Y N 3 HXM N23 C20 SING N N 4 HXM N23 S24 SING N N 5 HXM C20 C21 DOUB Y N 6 HXM O28 C14 SING N N 7 HXM CL1 C03 SING N N 8 HXM C17 O16 SING N N 9 HXM C17 C22 DOUB Y N 10 HXM O16 C15 SING N N 11 HXM C03 C04 DOUB Y N 12 HXM C03 C02 SING Y N 13 HXM C04 C05 SING Y N 14 HXM CL2 C02 SING N N 15 HXM C02 C01 DOUB Y N 16 HXM O27 S24 DOUB N N 17 HXM C05 C07 SING N N 18 HXM C05 C06 DOUB Y N 19 HXM C07 C08 SING N N 20 HXM C01 C06 SING Y N 21 HXM O26 S24 DOUB N N 22 HXM C21 C22 SING Y N 23 HXM S24 C25 SING N N 24 HXM C14 C15 SING N N 25 HXM C14 C13 SING N N 26 HXM C08 N09 SING N N 27 HXM N09 C13 SING N N 28 HXM N09 C10 SING N N 29 HXM C11 C10 SING N N 30 HXM C12 C10 SING N N 31 HXM C10 H1 SING N N 32 HXM C12 H2 SING N N 33 HXM C12 H3 SING N N 34 HXM C12 H4 SING N N 35 HXM C13 H5 SING N N 36 HXM C13 H6 SING N N 37 HXM C14 H7 SING N N 38 HXM C18 H8 SING N N 39 HXM C19 H9 SING N N 40 HXM C22 H10 SING N N 41 HXM N23 H11 SING N N 42 HXM C01 H12 SING N N 43 HXM C04 H13 SING N N 44 HXM C06 H14 SING N N 45 HXM C07 H15 SING N N 46 HXM C07 H16 SING N N 47 HXM C08 H17 SING N N 48 HXM C08 H18 SING N N 49 HXM C11 H20 SING N N 50 HXM C11 H21 SING N N 51 HXM C11 H22 SING N N 52 HXM C15 H23 SING N N 53 HXM C15 H24 SING N N 54 HXM C21 H25 SING N N 55 HXM C25 H26 SING N N 56 HXM C25 H27 SING N N 57 HXM C25 H28 SING N N 58 HXM O28 H29 SING N N 59 # 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 HXM SMILES ACDLabs 12.01 "C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2cc(c(cc2)Cl)Cl)C" HXM InChI InChI 1.03 "InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1" HXM InChIKey InChI 1.03 WOHKJBQMRNLVHV-SFHVURJKSA-N HXM SMILES_CANONICAL CACTVS 3.385 "CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2" HXM SMILES CACTVS 3.385 "CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2" HXM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O" HXM SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N(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 HXM "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" HXM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethyl-propan-2-yl-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 HXM "Create component" 2018-07-30 RCSB HXM "Initial release" 2019-01-30 RCSB #