data_GWI # _chem_comp.id GWI _chem_comp.name "N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 Cl2 N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 574.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWI _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 3DOL _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 GWI C1 C1 C 0 1 Y N N -3.044 -35.510 22.632 -3.482 1.767 0.304 C1 GWI 1 GWI C2 C2 C 0 1 Y N N -2.804 -35.674 24.110 -4.511 1.019 0.896 C2 GWI 2 GWI C3 C3 C 0 1 Y N N -2.064 -36.734 24.554 -5.817 1.519 0.895 C3 GWI 3 GWI C6 C6 C 0 1 Y N N -2.503 -36.440 21.771 -3.770 2.993 -0.277 C6 GWI 4 GWI C4 C4 C 0 1 Y N N -1.491 -37.717 23.618 -6.084 2.740 0.313 C4 GWI 5 GWI C5 C5 C 0 1 Y N N -1.696 -37.586 22.287 -5.064 3.475 -0.271 C5 GWI 6 GWI CL CL CL 0 0 N N N -0.558 -39.021 24.244 -7.706 3.360 0.312 CL GWI 7 GWI C7 C7 C 0 1 N N N -3.386 -34.678 25.062 -4.217 -0.285 1.516 C7 GWI 8 GWI O1 O1 O 0 1 N N N -4.521 -34.263 24.859 -4.171 -0.387 2.727 O1 GWI 9 GWI C8 C8 C 0 1 Y N N -2.630 -34.155 26.282 -3.979 -1.471 0.665 C8 GWI 10 GWI C9 C9 C 0 1 Y N N -1.251 -33.832 26.135 -3.802 -2.727 1.250 C9 GWI 11 GWI C10 C10 C 0 1 Y N N -0.486 -33.356 27.219 -3.580 -3.837 0.456 C10 GWI 12 GWI C11 C11 C 0 1 Y N N -1.094 -33.186 28.488 -3.531 -3.711 -0.919 C11 GWI 13 GWI C12 C12 C 0 1 Y N N -2.477 -33.505 28.660 -3.707 -2.459 -1.516 C12 GWI 14 GWI C13 C13 C 0 1 Y N N -3.247 -33.988 27.558 -3.936 -1.338 -0.722 C13 GWI 15 GWI CL1 CL1 CL 0 0 N N N 1.207 -32.983 26.976 -3.360 -5.395 1.189 CL1 GWI 16 GWI O2 O2 O 0 1 N N N -3.787 -34.425 22.237 -2.211 1.295 0.304 O2 GWI 17 GWI C15 C15 C 0 1 N N N -4.372 -34.303 20.916 -1.216 2.111 -0.318 C15 GWI 18 GWI C16 C16 C 0 1 N N N -5.729 -34.965 21.042 0.125 1.429 -0.222 C16 GWI 19 GWI O3 O3 O 0 1 N N N -6.180 -35.441 19.996 0.219 0.351 0.326 O3 GWI 20 GWI N1 N1 N 0 1 N N N -6.347 -35.003 22.264 1.219 2.018 -0.744 N1 GWI 21 GWI C17 C17 C 0 1 Y N N -7.398 -35.758 22.726 2.444 1.342 -0.745 C17 GWI 22 GWI C18 C18 C 0 1 Y N N -8.265 -35.232 23.865 3.339 1.525 -1.791 C18 GWI 23 GWI C23 C23 C 0 1 N N N -8.019 -33.872 24.499 2.992 2.452 -2.927 C23 GWI 24 GWI C19 C19 C 0 1 Y N N -9.293 -36.000 24.328 4.548 0.856 -1.788 C19 GWI 25 GWI C20 C20 C 0 1 Y N N -9.597 -37.349 23.748 4.867 0.005 -0.746 C20 GWI 26 GWI C21 C21 C 0 1 Y N N -8.829 -37.818 22.735 3.977 -0.180 0.297 C21 GWI 27 GWI C22 C22 C 0 1 Y N N -7.708 -36.997 22.222 2.770 0.491 0.304 C22 GWI 28 GWI N3 N3 N 0 1 N N N -12.187 -37.904 23.418 7.504 0.120 0.032 N3 GWI 29 GWI C14 C14 C 0 1 N N N -13.109 -36.947 23.711 7.347 0.396 1.342 C14 GWI 30 GWI C24 C24 C 0 1 N N N -14.437 -36.970 22.974 8.343 1.276 2.051 C24 GWI 31 GWI S S S 0 1 N N N -10.939 -38.318 24.394 6.409 -0.847 -0.748 S GWI 32 GWI O4 O4 O 0 1 N N N -11.209 -37.869 25.767 6.234 -1.995 0.071 O4 GWI 33 GWI C25 C25 C 0 1 N N N -15.615 -36.460 23.858 7.936 1.429 3.518 C25 GWI 34 GWI O6 O6 O 0 1 N N N -12.912 -36.071 24.543 6.404 -0.064 1.949 O6 GWI 35 GWI O5 O5 O 0 1 N N N -10.649 -39.737 24.341 6.828 -0.916 -2.104 O5 GWI 36 GWI C26 C26 C 0 1 N N N -3.081 -33.337 29.951 -3.656 -2.330 -2.942 C26 GWI 37 GWI N2 N2 N 0 1 N N N -3.546 -33.208 30.996 -3.615 -2.228 -4.072 N2 GWI 38 GWI H3 H3 H 0 1 N N N -1.896 -36.854 25.614 -6.614 0.950 1.349 H3 GWI 39 GWI H6 H6 H 0 1 N N N -2.665 -36.339 20.708 -2.981 3.571 -0.734 H6 GWI 40 GWI H5 H5 H 0 1 N N N -1.278 -38.307 21.600 -5.282 4.431 -0.724 H5 GWI 41 GWI H9 H9 H 0 1 N N N -0.780 -33.955 25.171 -3.839 -2.832 2.324 H9 GWI 42 GWI H11 H11 H 0 1 N N N -0.515 -32.817 29.322 -3.357 -4.581 -1.535 H11 GWI 43 GWI H13 H13 H 0 1 N N N -4.292 -34.226 27.690 -4.077 -0.369 -1.178 H13 GWI 44 GWI H15 H15 H 0 1 N N N -4.470 -33.248 20.620 -1.472 2.261 -1.367 H15 GWI 45 GWI H15A H15A H 0 0 N N N -3.750 -34.772 20.139 -1.170 3.076 0.187 H15A GWI 46 GWI HN1 HN1 H 0 1 N N N -5.966 -34.370 22.938 1.158 2.910 -1.119 HN1 GWI 47 GWI H23 H23 H 0 1 N N N -7.960 -33.982 25.592 3.341 3.458 -2.694 H23 GWI 48 GWI H23A H23A H 0 0 N N N -7.073 -33.457 24.120 3.473 2.103 -3.840 H23A GWI 49 GWI H23B H23B H 0 0 N N N -8.846 -33.194 24.243 1.911 2.466 -3.067 H23B GWI 50 GWI H19 H19 H 0 1 N N N -9.905 -35.626 25.135 5.244 0.997 -2.602 H19 GWI 51 GWI H21 H21 H 0 1 N N N -9.033 -38.787 22.303 4.229 -0.846 1.109 H21 GWI 52 GWI H22 H22 H 0 1 N N N -7.107 -37.391 21.415 2.079 0.350 1.121 H22 GWI 53 GWI HN3 HN3 H 0 1 N N N -12.278 -38.387 22.547 8.258 0.488 -0.454 HN3 GWI 54 GWI H24 H24 H 0 1 N N N -14.357 -36.320 22.090 9.333 0.824 1.994 H24 GWI 55 GWI H24A H24A H 0 0 N N N -14.651 -38.013 22.696 8.364 2.257 1.576 H24A GWI 56 GWI H25 H25 H 0 1 N N N -15.270 -36.340 24.896 6.946 1.881 3.575 H25 GWI 57 GWI H25A H25A H 0 0 N N N -15.968 -35.491 23.475 7.915 0.448 3.993 H25A GWI 58 GWI H25B H25B H 0 0 N N N -16.438 -37.189 23.828 8.657 2.065 4.031 H25B GWI 59 # 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 GWI C1 C2 DOUB Y N 1 GWI C1 C6 SING Y N 2 GWI C1 O2 SING N N 3 GWI C2 C3 SING Y N 4 GWI C2 C7 SING N N 5 GWI C3 C4 DOUB Y N 6 GWI C6 C5 DOUB Y N 7 GWI C4 C5 SING Y N 8 GWI C4 CL SING N N 9 GWI C7 O1 DOUB N N 10 GWI C7 C8 SING N N 11 GWI C8 C9 DOUB Y N 12 GWI C8 C13 SING Y N 13 GWI C9 C10 SING Y N 14 GWI C10 C11 DOUB Y N 15 GWI C10 CL1 SING N N 16 GWI C11 C12 SING Y N 17 GWI C12 C13 DOUB Y N 18 GWI C12 C26 SING N N 19 GWI O2 C15 SING N N 20 GWI C15 C16 SING N N 21 GWI C16 O3 DOUB N N 22 GWI C16 N1 SING N N 23 GWI N1 C17 SING N N 24 GWI C17 C18 DOUB Y N 25 GWI C17 C22 SING Y N 26 GWI C18 C23 SING N N 27 GWI C18 C19 SING Y N 28 GWI C19 C20 DOUB Y N 29 GWI C20 C21 SING Y N 30 GWI C20 S SING N N 31 GWI C21 C22 DOUB Y N 32 GWI N3 C14 SING N N 33 GWI N3 S SING N N 34 GWI C14 C24 SING N N 35 GWI C14 O6 DOUB N N 36 GWI C24 C25 SING N N 37 GWI S O4 DOUB N N 38 GWI S O5 DOUB N N 39 GWI C26 N2 TRIP N N 40 GWI C3 H3 SING N N 41 GWI C6 H6 SING N N 42 GWI C5 H5 SING N N 43 GWI C9 H9 SING N N 44 GWI C11 H11 SING N N 45 GWI C13 H13 SING N N 46 GWI C15 H15 SING N N 47 GWI C15 H15A SING N N 48 GWI N1 HN1 SING N N 49 GWI C23 H23 SING N N 50 GWI C23 H23A SING N N 51 GWI C23 H23B SING N N 52 GWI C19 H19 SING N N 53 GWI C21 H21 SING N N 54 GWI C22 H22 SING N N 55 GWI N3 HN3 SING N N 56 GWI C24 H24 SING N N 57 GWI C24 H24A SING N N 58 GWI C25 H25 SING N N 59 GWI C25 H25A SING N N 60 GWI C25 H25B SING N N 61 # 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 GWI SMILES ACDLabs 10.04 "N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)NC(=O)CC" GWI SMILES_CANONICAL CACTVS 3.341 "CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1" GWI SMILES CACTVS 3.341 "CCC(=O)N[S](=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)c(C)c1" GWI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl" GWI SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=O)NS(=O)(=O)c1ccc(c(c1)C)NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl" GWI InChI InChI 1.03 "InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32)" GWI InChIKey InChI 1.03 GAQZNFUDILDDDI-UHFFFAOYSA-N # 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 GWI "SYSTEMATIC NAME" ACDLabs 10.04 "N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide" GWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[2-[4-chloro-2-(3-chloro-5-cyano-phenyl)carbonyl-phenoxy]ethanoylamino]-3-methyl-phenyl]sulfonylpropanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWI "Create component" 2008-07-10 RCSB GWI "Modify aromatic_flag" 2011-06-04 RCSB GWI "Modify descriptor" 2011-06-04 RCSB #