data_0X0 # _chem_comp.id 0X0 _chem_comp.name "2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-16 _chem_comp.pdbx_modified_date 2017-06-30 _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 462.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0X0 _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 ? _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 0X0 O4 O4 O 0 1 N N N 3.756 -1.565 1.324 -1.815 2.099 -2.020 O4 0X0 1 0X0 S S S 0 1 N N N 2.760 -1.654 0.303 -0.513 1.550 -1.865 S 0X0 2 0X0 O3 O3 O 0 1 N N N 3.127 -2.070 -1.014 0.412 1.427 -2.936 O3 0X0 3 0X0 C17 C17 C 0 1 Y N N 1.482 -2.720 0.874 0.287 2.512 -0.624 C17 0X0 4 0X0 C23 C23 C 0 1 Y N N 0.621 -3.310 -0.036 -0.466 3.207 0.304 C23 0X0 5 0X0 C22 C22 C 0 1 Y N N -0.370 -4.161 0.422 0.162 3.962 1.278 C22 0X0 6 0X0 C20 C20 C 0 1 Y N N -0.520 -4.437 1.773 1.542 4.022 1.322 C20 0X0 7 0X0 C21 C21 C 0 1 N N N -1.599 -5.374 2.259 2.227 4.845 2.383 C21 0X0 8 0X0 C19 C19 C 0 1 Y N N 0.353 -3.829 2.664 2.295 3.326 0.395 C19 0X0 9 0X0 C18 C18 C 0 1 Y N N 1.350 -2.974 2.229 1.667 2.568 -0.576 C18 0X0 10 0X0 N N N 0 1 N N N 2.100 -0.152 0.155 -0.719 0.027 -1.247 N 0X0 11 0X0 C8 C8 C 0 1 N N N 1.936 0.673 1.356 0.256 -1.024 -1.551 C8 0X0 12 0X0 C9 C9 C 0 1 N N N 0.524 1.230 1.392 1.273 -1.101 -0.442 C9 0X0 13 0X0 N1 N1 N 0 1 N N N -0.341 0.597 2.192 2.273 -2.002 -0.506 N1 0X0 14 0X0 C10 C10 C 0 1 N N N -1.710 1.048 2.400 3.262 -2.078 0.572 C10 0X0 15 0X0 C14 C14 C 0 1 N N N -1.817 2.051 3.560 3.868 -3.482 0.611 C14 0X0 16 0X0 C16 C16 C 0 1 N N N -1.735 3.494 3.077 4.852 -3.580 1.779 C16 0X0 17 0X0 C15 C15 C 0 1 N N N -0.780 1.797 4.649 2.753 -4.514 0.794 C15 0X0 18 0X0 C11 C11 C 0 1 N N N -2.702 -0.117 2.537 4.368 -1.051 0.322 C11 0X0 19 0X0 C13 C13 C 0 1 N N N -2.646 -1.051 1.335 5.034 -1.337 -1.026 C13 0X0 20 0X0 C12 C12 C 0 1 N N N -2.518 -0.904 3.830 3.765 0.355 0.305 C12 0X0 21 0X0 O2 O2 O 0 1 N N N 0.219 2.215 0.723 1.192 -0.352 0.509 O2 0X0 22 0X0 C4 C4 C 0 1 Y N N 2.231 0.552 -1.097 -1.823 -0.255 -0.436 C4 0X0 23 0X0 C3 C3 C 0 1 Y N N 3.361 1.311 -1.375 -1.940 0.344 0.812 C3 0X0 24 0X0 C2 C2 C 0 1 Y N N 3.487 1.962 -2.590 -3.030 0.065 1.614 C2 0X0 25 0X0 C5 C5 C 0 1 Y N N 1.213 0.445 -2.043 -2.805 -1.131 -0.879 C5 0X0 26 0X0 C6 C6 C 0 1 Y N N 1.330 1.091 -3.262 -3.897 -1.410 -0.075 C6 0X0 27 0X0 O1 O1 O 0 1 N N N 0.398 1.049 -4.263 -4.860 -2.267 -0.508 O1 0X0 28 0X0 C7 C7 C 0 1 N N N -0.775 0.266 -4.049 -4.681 -2.844 -1.803 C7 0X0 29 0X0 C1 C1 C 0 1 Y N N 2.479 1.858 -3.541 -4.008 -0.812 1.177 C1 0X0 30 0X0 O O O 0 1 N N N 2.501 2.451 -4.773 -5.080 -1.086 1.969 O 0X0 31 0X0 C C C 0 1 N N N 3.648 3.224 -5.120 -5.132 -0.433 3.239 C 0X0 32 0X0 H23 H23 H 0 1 N N N 0.722 -3.108 -1.092 -1.544 3.160 0.269 H23 0X0 33 0X0 H22 H22 H 0 1 N N N -1.041 -4.620 -0.288 -0.426 4.505 2.003 H22 0X0 34 0X0 H21 H21 H 0 1 N N N -1.208 -6.402 2.285 3.177 5.216 1.998 H21 0X0 35 0X0 H21A H21A H 0 0 N N N -1.915 -5.076 3.270 1.591 5.688 2.655 H21A 0X0 36 0X0 H21B H21B H 0 0 N N N -2.460 -5.326 1.577 2.407 4.227 3.263 H21B 0X0 37 0X0 H19 H19 H 0 1 N N N 0.252 -4.028 3.721 3.373 3.373 0.430 H19 0X0 38 0X0 H18 H18 H 0 1 N N N 2.018 -2.509 2.939 2.255 2.022 -1.299 H18 0X0 39 0X0 H8 H8 H 0 1 N N N 2.112 0.058 2.251 -0.258 -1.981 -1.640 H8 0X0 40 0X0 H8A H8A H 0 1 N N N 2.658 1.503 1.334 0.759 -0.793 -2.490 H8A 0X0 41 0X0 HN1 HN1 H 0 1 N N N -0.033 -0.225 2.670 2.338 -2.602 -1.266 HN1 0X0 42 0X0 H10 H10 H 0 1 N N N -2.008 1.597 1.495 2.777 -1.864 1.525 H10 0X0 43 0X0 H14 H14 H 0 1 N N N -2.809 1.915 4.016 4.394 -3.677 -0.324 H14 0X0 44 0X0 H16 H16 H 0 1 N N N -1.816 4.174 3.938 5.646 -2.845 1.649 H16 0X0 45 0X0 H16A H16A H 0 0 N N N -2.558 3.693 2.374 4.326 -3.386 2.714 H16A 0X0 46 0X0 H16B H16B H 0 0 N N N -0.772 3.657 2.570 5.283 -4.581 1.807 H16B 0X0 47 0X0 H15 H15 H 0 1 N N N -0.921 0.787 5.061 2.104 -4.506 -0.081 H15 0X0 48 0X0 H15A H15A H 0 0 N N N 0.230 1.881 4.220 3.192 -5.505 0.913 H15A 0X0 49 0X0 H15B H15B H 0 0 N N N -0.901 2.540 5.451 2.171 -4.265 1.681 H15B 0X0 50 0X0 H11 H11 H 0 1 N N N -3.711 0.320 2.563 5.113 -1.118 1.115 H11 0X0 51 0X0 H13 H13 H 0 1 N N N -3.369 -1.869 1.472 5.822 -0.605 -1.205 H13 0X0 52 0X0 H13A H13A H 0 0 N N N -2.896 -0.490 0.423 5.463 -2.339 -1.014 H13A 0X0 53 0X0 H13B H13B H 0 0 N N N -1.633 -1.469 1.242 4.289 -1.270 -1.820 H13B 0X0 54 0X0 H12 H12 H 0 1 N N N -2.666 -0.235 4.691 4.565 1.092 0.234 H12 0X0 55 0X0 H12A H12A H 0 0 N N N -1.502 -1.324 3.862 3.101 0.455 -0.554 H12A 0X0 56 0X0 H12B H12B H 0 0 N N N -3.253 -1.721 3.870 3.200 0.519 1.222 H12B 0X0 57 0X0 H3 H3 H 0 1 N N N 4.146 1.394 -0.638 -1.178 1.028 1.155 H3 0X0 58 0X0 H2 H2 H 0 1 N N N 4.368 2.550 -2.799 -3.119 0.532 2.584 H2 0X0 59 0X0 H5 H5 H 0 1 N N N 0.333 -0.142 -1.825 -2.717 -1.594 -1.851 H5 0X0 60 0X0 H7 H7 H 0 1 N N N -1.425 0.329 -4.934 -4.636 -2.052 -2.550 H7 0X0 61 0X0 H7A H7A H 0 1 N N N -0.490 -0.782 -3.878 -3.752 -3.414 -1.821 H7A 0X0 62 0X0 H7B H7B H 0 1 N N N -1.315 0.647 -3.170 -5.518 -3.506 -2.025 H7B 0X0 63 0X0 H H H 0 1 N N N 3.765 4.049 -4.402 -4.256 -0.709 3.826 H 0X0 64 0X0 HA HA H 0 1 N N N 3.521 3.635 -6.133 -5.145 0.647 3.092 HA 0X0 65 0X0 HB HB H 0 1 N N N 4.543 2.585 -5.093 -6.035 -0.738 3.768 HB 0X0 66 # 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 0X0 S O4 DOUB N N 1 0X0 O3 S DOUB N N 2 0X0 N S SING N N 3 0X0 S C17 SING N N 4 0X0 C23 C17 DOUB Y N 5 0X0 C17 C18 SING Y N 6 0X0 H23 C23 SING N N 7 0X0 C23 C22 SING Y N 8 0X0 H22 C22 SING N N 9 0X0 C22 C20 DOUB Y N 10 0X0 C20 C21 SING N N 11 0X0 C20 C19 SING Y N 12 0X0 H21 C21 SING N N 13 0X0 H21A C21 SING N N 14 0X0 C21 H21B SING N N 15 0X0 C18 C19 DOUB Y N 16 0X0 C19 H19 SING N N 17 0X0 C18 H18 SING N N 18 0X0 C4 N SING N N 19 0X0 N C8 SING N N 20 0X0 C8 C9 SING N N 21 0X0 C8 H8 SING N N 22 0X0 C8 H8A SING N N 23 0X0 O2 C9 DOUB N N 24 0X0 C9 N1 SING N N 25 0X0 N1 C10 SING N N 26 0X0 N1 HN1 SING N N 27 0X0 H10 C10 SING N N 28 0X0 C10 C11 SING N N 29 0X0 C10 C14 SING N N 30 0X0 C16 C14 SING N N 31 0X0 C14 H14 SING N N 32 0X0 C14 C15 SING N N 33 0X0 H16 C16 SING N N 34 0X0 H16B C16 SING N N 35 0X0 C16 H16A SING N N 36 0X0 H15B C15 SING N N 37 0X0 C15 H15 SING N N 38 0X0 C15 H15A SING N N 39 0X0 C13 C11 SING N N 40 0X0 C11 H11 SING N N 41 0X0 C11 C12 SING N N 42 0X0 H13 C13 SING N N 43 0X0 H13A C13 SING N N 44 0X0 C13 H13B SING N N 45 0X0 C12 H12B SING N N 46 0X0 C12 H12A SING N N 47 0X0 C12 H12 SING N N 48 0X0 C5 C4 DOUB Y N 49 0X0 C3 C4 SING Y N 50 0X0 C2 C3 DOUB Y N 51 0X0 C3 H3 SING N N 52 0X0 C1 C2 SING Y N 53 0X0 H2 C2 SING N N 54 0X0 C6 C5 SING Y N 55 0X0 C5 H5 SING N N 56 0X0 O1 C6 SING N N 57 0X0 C1 C6 DOUB Y N 58 0X0 O1 C7 SING N N 59 0X0 H7 C7 SING N N 60 0X0 C7 H7A SING N N 61 0X0 C7 H7B SING N N 62 0X0 O C1 SING N N 63 0X0 C O SING N N 64 0X0 HA C SING N N 65 0X0 H C SING N N 66 0X0 C HB SING N N 67 # 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 0X0 SMILES ACDLabs 12.01 "O=S(c1ccc(cc1)C)(=O)N(CC(NC(C(C)C)C(C)C)=O)c2ccc(c(c2)OC)OC" 0X0 InChI InChI 1.03 "InChI=1S/C24H34N2O5S/c1-16(2)24(17(3)4)25-23(27)15-26(19-10-13-21(30-6)22(14-19)31-7)32(28,29)20-11-8-18(5)9-12-20/h8-14,16-17,24H,15H2,1-7H3,(H,25,27)" 0X0 InChIKey InChI 1.03 WYLSGWZVDHQRNX-UHFFFAOYSA-N 0X0 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2" 0X0 SMILES CACTVS 3.385 "COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2" 0X0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)[N@@](CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC" 0X0 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC" # 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 0X0 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3,4-dimethoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide" 0X0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0X0 "Create component" 2016-12-16 RCSB 0X0 "Initial release" 2017-07-05 RCSB #