data_6QW # _chem_comp.id 6QW _chem_comp.name "~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 N O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2017-05-26 _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 485.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QW _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 5K74 _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 6QW C10 C1 C 0 1 Y N N -67.597 6.246 1.694 0.305 -0.403 1.275 C10 6QW 1 6QW C11 C2 C 0 1 Y N N -68.559 7.169 1.333 0.716 0.897 1.506 C11 6QW 2 6QW C13 C3 C 0 1 Y N N -69.770 5.446 0.115 -1.501 1.691 1.071 C13 6QW 3 6QW C18 C4 C 0 1 N N N -67.062 -1.986 -0.901 -8.052 -2.254 0.293 C18 6QW 4 6QW O22 O1 O 0 1 N N N -64.641 8.702 1.692 3.056 -1.006 0.359 O22 6QW 5 6QW O21 O2 O 0 1 N N N -65.928 9.102 3.448 3.853 0.520 -1.418 O21 6QW 6 6QW C19 C5 C 0 1 N N N -66.985 9.055 -0.243 2.969 2.742 0.048 C19 6QW 7 6QW C24 C6 C 0 1 Y N N -64.524 11.930 2.999 6.261 -0.888 0.175 C24 6QW 8 6QW C26 C7 C 0 1 Y N N -63.964 12.289 5.324 7.837 -1.665 -1.451 C26 6QW 9 6QW C30 C8 C 0 1 N N N -68.056 9.845 -0.981 1.756 2.925 -0.866 C30 6QW 10 6QW C27 C9 C 0 1 Y N N -62.997 13.212 4.963 7.852 -2.907 -0.844 C27 6QW 11 6QW C28 C10 C 0 1 Y N N -62.793 13.500 3.618 7.070 -3.140 0.272 C28 6QW 12 6QW C29 C11 C 0 1 Y N N -63.555 12.866 2.644 6.275 -2.130 0.782 C29 6QW 13 6QW C01 C12 C 0 1 Y N N -68.708 0.416 -0.743 -5.970 -0.405 -0.196 C01 6QW 14 6QW C02 C13 C 0 1 Y N N -68.302 1.414 -1.612 -5.679 0.379 0.906 C02 6QW 15 6QW C03 C14 C 0 1 Y N N -68.345 2.738 -1.192 -4.366 0.638 1.244 C03 6QW 16 6QW C04 C15 C 0 1 Y N N -68.810 3.049 0.083 -3.333 0.108 0.473 C04 6QW 17 6QW C05 C16 C 0 1 Y N N -69.212 2.039 0.956 -3.632 -0.680 -0.636 C05 6QW 18 6QW C06 C17 C 0 1 Y N N -69.162 0.713 0.537 -4.948 -0.933 -0.965 C06 6QW 19 6QW S07 S1 S 0 1 N N N -68.646 -1.270 -1.274 -7.648 -0.738 -0.618 S07 6QW 20 6QW C08 C18 C 0 1 Y N N -68.800 4.527 0.500 -1.920 0.384 0.832 C08 6QW 21 6QW C09 C19 C 0 1 Y N N -67.717 4.929 1.273 -1.007 -0.665 0.935 C09 6QW 22 6QW C12 C20 C 0 1 Y N N -69.646 6.777 0.541 -0.185 1.941 1.405 C12 6QW 23 6QW C14 C21 C 0 1 N N N -66.652 3.957 1.682 -1.452 -2.081 0.677 C14 6QW 24 6QW N15 N1 N 0 1 N N N -67.130 9.165 1.200 2.929 1.407 0.651 N15 6QW 25 6QW O16 O3 O 0 1 N N N -68.949 -1.360 -2.674 -7.614 -0.990 -2.016 O16 6QW 26 6QW O17 O4 O 0 1 N N N -69.704 -2.018 -0.651 -8.368 0.368 -0.090 O17 6QW 27 6QW S20 S2 S 0 1 N N N -65.755 9.513 2.089 3.763 0.158 -0.047 S20 6QW 28 6QW C23 C22 C 0 1 N N N -65.359 11.258 1.897 5.399 0.214 0.735 C23 6QW 29 6QW C25 C23 C 0 1 Y N N -64.727 11.655 4.346 7.042 -0.656 -0.941 C25 6QW 30 6QW C31 C24 C 0 1 N N N -67.857 11.340 -0.781 1.730 4.359 -1.398 C31 6QW 31 6QW C32 C25 C 0 1 N N N -68.012 9.499 -2.447 1.850 1.948 -2.040 C32 6QW 32 6QW C33 C26 C 0 1 N N N -68.348 8.628 1.827 2.151 1.177 1.871 C33 6QW 33 6QW H1 H1 H 0 1 N N N -66.756 6.548 2.301 1.012 -1.215 1.355 H1 6QW 34 6QW H2 H2 H 0 1 N N N -70.603 5.141 -0.501 -2.204 2.507 0.992 H2 6QW 35 6QW H3 H3 H 0 1 N N N -66.865 -1.899 0.178 -7.927 -2.079 1.362 H3 6QW 36 6QW H4 H4 H 0 1 N N N -67.063 -3.048 -1.189 -9.084 -2.536 0.088 H4 6QW 37 6QW H5 H5 H 0 1 N N N -66.278 -1.455 -1.461 -7.385 -3.056 -0.024 H5 6QW 38 6QW H6 H6 H 0 1 N N N -67.064 7.996 -0.529 3.883 2.850 -0.535 H6 6QW 39 6QW H7 H7 H 0 1 N N N -65.996 9.440 -0.532 2.948 3.496 0.834 H7 6QW 40 6QW H8 H8 H 0 1 N N N -64.127 12.060 6.367 8.447 -1.483 -2.324 H8 6QW 41 6QW H9 H9 H 0 1 N N N -69.041 9.564 -0.579 0.843 2.729 -0.303 H9 6QW 42 6QW H10 H10 H 0 1 N N N -62.406 13.705 5.721 8.474 -3.695 -1.242 H10 6QW 43 6QW H11 H11 H 0 1 N N N -62.040 14.219 3.329 7.082 -4.110 0.747 H11 6QW 44 6QW H12 H12 H 0 1 N N N -63.395 13.101 1.602 5.665 -2.312 1.654 H12 6QW 45 6QW H13 H13 H 0 1 N N N -67.956 1.167 -2.605 -6.480 0.788 1.503 H13 6QW 46 6QW H14 H14 H 0 1 N N N -68.018 3.526 -1.855 -4.140 1.250 2.104 H14 6QW 47 6QW H15 H15 H 0 1 N N N -69.559 2.284 1.949 -2.835 -1.094 -1.237 H15 6QW 48 6QW H16 H16 H 0 1 N N N -69.474 -0.080 1.201 -5.181 -1.545 -1.824 H16 6QW 49 6QW H17 H17 H 0 1 N N N -70.393 7.504 0.257 0.140 2.954 1.591 H17 6QW 50 6QW H18 H18 H 0 1 N N N -65.857 3.942 0.922 -1.324 -2.315 -0.380 H18 6QW 51 6QW H19 H19 H 0 1 N N N -66.229 4.263 2.650 -0.852 -2.766 1.276 H19 6QW 52 6QW H20 H20 H 0 1 N N N -67.089 2.952 1.774 -2.503 -2.187 0.947 H20 6QW 53 6QW H21 H21 H 0 1 N N N -64.804 11.366 0.953 5.292 0.080 1.811 H21 6QW 54 6QW H22 H22 H 0 1 N N N -66.311 11.805 1.828 5.866 1.178 0.533 H22 6QW 55 6QW H23 H23 H 0 1 N N N -65.484 10.942 4.638 7.031 0.315 -1.416 H23 6QW 56 6QW H24 H24 H 0 1 N N N -67.892 11.575 0.293 2.642 4.555 -1.961 H24 6QW 57 6QW H25 H25 H 0 1 N N N -66.880 11.638 -1.190 0.865 4.490 -2.049 H25 6QW 58 6QW H26 H26 H 0 1 N N N -68.655 11.889 -1.302 1.663 5.055 -0.562 H26 6QW 59 6QW H27 H27 H 0 1 N N N -68.157 8.416 -2.573 2.762 2.143 -2.603 H27 6QW 60 6QW H28 H28 H 0 1 N N N -68.811 10.040 -2.975 1.868 0.926 -1.661 H28 6QW 61 6QW H29 H29 H 0 1 N N N -67.036 9.789 -2.863 0.985 2.078 -2.691 H29 6QW 62 6QW H30 H30 H 0 1 N N N -68.236 8.636 2.921 2.199 2.062 2.504 H30 6QW 63 6QW H31 H31 H 0 1 N N N -69.214 9.244 1.543 2.563 0.323 2.408 H31 6QW 64 # 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 6QW O16 S07 DOUB N N 1 6QW C32 C30 SING N N 2 6QW C02 C03 DOUB Y N 3 6QW C02 C01 SING Y N 4 6QW S07 C18 SING N N 5 6QW S07 C01 SING N N 6 6QW S07 O17 DOUB N N 7 6QW C03 C04 SING Y N 8 6QW C30 C31 SING N N 9 6QW C30 C19 SING N N 10 6QW C01 C06 DOUB Y N 11 6QW C19 N15 SING N N 12 6QW C04 C08 SING N N 13 6QW C04 C05 DOUB Y N 14 6QW C13 C08 DOUB Y N 15 6QW C13 C12 SING Y N 16 6QW C08 C09 SING Y N 17 6QW C06 C05 SING Y N 18 6QW C12 C11 DOUB Y N 19 6QW N15 C33 SING N N 20 6QW N15 S20 SING N N 21 6QW C09 C14 SING N N 22 6QW C09 C10 DOUB Y N 23 6QW C11 C10 SING Y N 24 6QW C11 C33 SING N N 25 6QW O22 S20 DOUB N N 26 6QW C23 S20 SING N N 27 6QW C23 C24 SING N N 28 6QW S20 O21 DOUB N N 29 6QW C29 C24 DOUB Y N 30 6QW C29 C28 SING Y N 31 6QW C24 C25 SING Y N 32 6QW C28 C27 DOUB Y N 33 6QW C25 C26 DOUB Y N 34 6QW C27 C26 SING Y N 35 6QW C10 H1 SING N N 36 6QW C13 H2 SING N N 37 6QW C18 H3 SING N N 38 6QW C18 H4 SING N N 39 6QW C18 H5 SING N N 40 6QW C19 H6 SING N N 41 6QW C19 H7 SING N N 42 6QW C26 H8 SING N N 43 6QW C30 H9 SING N N 44 6QW C27 H10 SING N N 45 6QW C28 H11 SING N N 46 6QW C29 H12 SING N N 47 6QW C02 H13 SING N N 48 6QW C03 H14 SING N N 49 6QW C05 H15 SING N N 50 6QW C06 H16 SING N N 51 6QW C12 H17 SING N N 52 6QW C14 H18 SING N N 53 6QW C14 H19 SING N N 54 6QW C14 H20 SING N N 55 6QW C23 H21 SING N N 56 6QW C23 H22 SING N N 57 6QW C25 H23 SING N N 58 6QW C31 H24 SING N N 59 6QW C31 H25 SING N N 60 6QW C31 H26 SING N N 61 6QW C32 H27 SING N N 62 6QW C32 H28 SING N N 63 6QW C32 H29 SING N N 64 6QW C33 H30 SING N N 65 6QW C33 H31 SING N N 66 # 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 6QW InChI InChI 1.03 "InChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3" 6QW InChIKey InChI 1.03 CMVNZKHEXHXTEM-UHFFFAOYSA-N 6QW SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3" 6QW SMILES CACTVS 3.385 "CC(C)CN(Cc1ccc(c(C)c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3" 6QW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)CN(CC(C)C)S(=O)(=O)Cc3ccccc3" 6QW SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)CN(CC(C)C)S(=O)(=O)Cc3ccccc3" # 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 6QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-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 6QW "Create component" 2016-05-26 RCSB 6QW "Other modification" 2016-06-02 RCSB 6QW "Initial release" 2017-05-31 RCSB #