data_G58 # _chem_comp.id G58 _chem_comp.name "N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H23 Cl F N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-05 _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 548.049 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G58 _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 3L0E _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 G58 C1 C1 C 0 1 N N N 9.975 -29.305 -4.691 6.913 3.766 0.470 C1 G58 1 G58 F1 F1 F 0 1 N N N 15.108 -34.839 -5.483 4.803 0.096 -1.970 F1 G58 2 G58 N1 N1 N 0 1 Y N N 10.233 -30.634 -4.175 5.720 2.922 0.581 N1 G58 3 G58 O1 O1 O 0 1 N N N 12.166 -32.375 -0.768 1.243 2.342 0.227 O1 G58 4 G58 S1 S1 S 0 1 N N N 11.648 -33.301 -1.766 2.214 1.599 -0.497 S1 G58 5 G58 CL1 CL1 CL 0 0 N N N 15.884 -33.854 -0.603 2.342 -3.379 0.790 CL1 G58 6 G58 C2 C2 C 0 1 Y N N 9.828 -31.805 -4.752 5.483 1.991 1.530 C2 G58 7 G58 N2 N2 N 0 1 Y N N 10.222 -32.843 -4.052 4.319 1.447 1.299 N2 G58 8 G58 O2 O2 O 0 1 N N N 10.520 -34.159 -1.457 2.373 1.692 -1.906 O2 G58 9 G58 S2 S2 S 0 1 N N N 14.106 -44.049 -4.338 -7.693 1.286 -0.042 S2 G58 10 G58 C3 C3 C 0 1 Y N N 10.911 -32.302 -2.992 3.778 2.006 0.207 C3 G58 11 G58 N3 N3 N 0 1 N N N 12.963 -34.207 -2.495 1.927 0.003 -0.163 N3 G58 12 G58 O3 O3 O 0 1 N N N 15.027 -44.838 -5.137 -6.864 2.419 -0.257 O3 G58 13 G58 C4 C4 C 0 1 Y N N 10.931 -30.926 -3.042 4.636 2.935 -0.254 C4 G58 14 G58 O4 O4 O 0 1 N N N 13.485 -44.581 -3.136 -8.760 0.980 -0.929 O4 G58 15 G58 C5 C5 C 0 1 N N N 12.459 -35.304 -3.368 1.226 -0.374 1.067 C5 G58 16 G58 C6 C6 C 0 1 Y N N 13.182 -36.604 -3.270 -0.243 -0.541 0.777 C6 G58 17 G58 C7 C7 C 0 1 Y N N 13.901 -36.992 -2.160 -0.733 -1.777 0.393 C7 G58 18 G58 C8 C8 C 0 1 Y N N 14.553 -38.203 -2.141 -2.078 -1.936 0.127 C8 G58 19 G58 C9 C9 C 0 1 Y N N 14.490 -39.046 -3.225 -2.943 -0.850 0.245 C9 G58 20 G58 C10 C10 C 0 1 Y N N 13.764 -38.652 -4.326 -2.443 0.393 0.632 C10 G58 21 G58 C11 C11 C 0 1 Y N N 13.118 -37.441 -4.354 -1.098 0.539 0.901 C11 G58 22 G58 C12 C12 C 0 1 Y N N 15.145 -40.335 -3.239 -4.389 -1.015 -0.041 C12 G58 23 G58 C13 C13 C 0 1 Y N N 16.441 -40.517 -2.806 -4.888 -2.257 -0.428 C13 G58 24 G58 C14 C14 C 0 1 Y N N 17.030 -41.763 -2.831 -6.235 -2.405 -0.692 C14 G58 25 G58 C15 C15 C 0 1 Y N N 16.333 -42.860 -3.292 -7.089 -1.322 -0.573 C15 G58 26 G58 C16 C16 C 0 1 Y N N 15.042 -42.662 -3.738 -6.598 -0.087 -0.190 C16 G58 27 G58 C17 C17 C 0 1 Y N N 14.444 -41.423 -3.713 -5.254 0.070 0.083 C17 G58 28 G58 C18 C18 C 0 1 N N N 12.738 -43.438 -5.257 -8.260 1.229 1.680 C18 G58 29 G58 C19 C19 C 0 1 N N N 14.188 -33.504 -3.099 2.373 -1.033 -1.099 C19 G58 30 G58 C20 C20 C 0 1 Y N N 15.454 -34.361 -3.200 3.718 -1.556 -0.664 C20 G58 31 G58 C21 C21 C 0 1 Y N N 15.841 -34.986 -4.371 4.877 -0.957 -1.128 C21 G58 32 G58 C22 C22 C 0 1 Y N N 16.967 -35.781 -4.442 6.112 -1.439 -0.727 C22 G58 33 G58 C23 C23 C 0 1 Y N N 17.759 -35.974 -3.333 6.187 -2.517 0.134 C23 G58 34 G58 C24 C24 C 0 1 Y N N 17.410 -35.363 -2.157 5.030 -3.115 0.597 C24 G58 35 G58 C25 C25 C 0 1 Y N N 16.277 -34.581 -2.112 3.795 -2.632 0.202 C25 G58 36 G58 H1 H1 H 0 1 N N N 10.420 -28.557 -4.018 6.761 4.686 1.035 H1 G58 37 G58 H1A H1A H 0 1 N N N 10.420 -29.208 -5.692 7.774 3.232 0.871 H1A G58 38 G58 H1B H1B H 0 1 N N N 8.889 -29.141 -4.754 7.091 4.008 -0.578 H1B G58 39 G58 H2 H2 H 0 1 N N N 9.257 -31.868 -5.667 6.146 1.738 2.343 H2 G58 40 G58 H4 H4 H 0 1 N N N 11.392 -30.240 -2.347 4.496 3.568 -1.118 H4 G58 41 G58 H5 H5 H 0 1 N N N 11.411 -35.490 -3.089 1.632 -1.313 1.443 H5 G58 42 G58 H5A H5A H 0 1 N N N 12.544 -34.959 -4.409 1.362 0.407 1.816 H5A G58 43 G58 H7 H7 H 0 1 N N N 13.953 -36.341 -1.300 -0.062 -2.618 0.301 H7 G58 44 G58 H8 H8 H 0 1 N N N 15.119 -38.494 -1.268 -2.460 -2.901 -0.173 H8 G58 45 G58 H10 H10 H 0 1 N N N 13.701 -39.307 -5.183 -3.109 1.238 0.725 H10 G58 46 G58 H11 H11 H 0 1 N N N 12.559 -37.148 -5.230 -0.710 1.500 1.205 H11 G58 47 G58 H13 H13 H 0 1 N N N 17.004 -39.670 -2.442 -4.223 -3.102 -0.522 H13 G58 48 G58 H14 H14 H 0 1 N N N 18.047 -41.881 -2.486 -6.622 -3.367 -0.993 H14 G58 49 G58 H15 H15 H 0 1 N N N 16.783 -43.842 -3.304 -8.142 -1.443 -0.781 H15 G58 50 G58 H17 H17 H 0 1 N N N 13.429 -41.304 -4.063 -4.874 1.034 0.388 H17 G58 51 G58 H18 H18 H 0 1 N N N 12.083 -42.852 -4.595 -7.404 1.318 2.348 H18 G58 52 G58 H18A H18A H 0 0 N N N 13.102 -42.797 -6.074 -8.950 2.053 1.862 H18A G58 53 G58 H18B H18B H 0 0 N N N 12.173 -44.283 -5.678 -8.768 0.282 1.864 H18B G58 54 G58 H19 H19 H 0 1 N N N 13.920 -33.187 -4.118 1.651 -1.849 -1.108 H19 G58 55 G58 H19A H19A H 0 0 N N N 14.423 -32.640 -2.460 2.454 -0.608 -2.099 H19A G58 56 G58 H22 H22 H 0 1 N N N 17.229 -36.256 -5.376 7.016 -0.972 -1.088 H22 G58 57 G58 H23 H23 H 0 1 N N N 18.640 -36.596 -3.389 7.150 -2.893 0.445 H23 G58 58 G58 H24 H24 H 0 1 N N N 18.018 -35.493 -1.274 5.090 -3.958 1.270 H24 G58 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 G58 C1 N1 SING N N 1 G58 C1 H1 SING N N 2 G58 C1 H1A SING N N 3 G58 C1 H1B SING N N 4 G58 F1 C21 SING N N 5 G58 C2 N1 SING Y N 6 G58 N1 C4 SING Y N 7 G58 S1 O1 DOUB N N 8 G58 C3 S1 SING N N 9 G58 N3 S1 SING N N 10 G58 S1 O2 DOUB N N 11 G58 C25 CL1 SING N N 12 G58 C2 N2 DOUB Y N 13 G58 C2 H2 SING N N 14 G58 N2 C3 SING Y N 15 G58 C18 S2 SING N N 16 G58 O3 S2 DOUB N N 17 G58 S2 C16 SING N N 18 G58 S2 O4 DOUB N N 19 G58 C4 C3 DOUB Y N 20 G58 C5 N3 SING N N 21 G58 C19 N3 SING N N 22 G58 C4 H4 SING N N 23 G58 C5 C6 SING N N 24 G58 C5 H5 SING N N 25 G58 C5 H5A SING N N 26 G58 C11 C6 DOUB Y N 27 G58 C6 C7 SING Y N 28 G58 C7 C8 DOUB Y N 29 G58 C7 H7 SING N N 30 G58 C9 C8 SING Y N 31 G58 C8 H8 SING N N 32 G58 C10 C9 DOUB Y N 33 G58 C12 C9 SING Y N 34 G58 C11 C10 SING Y N 35 G58 C10 H10 SING N N 36 G58 C11 H11 SING N N 37 G58 C17 C12 DOUB Y N 38 G58 C12 C13 SING Y N 39 G58 C14 C13 DOUB Y N 40 G58 C13 H13 SING N N 41 G58 C15 C14 SING Y N 42 G58 C14 H14 SING N N 43 G58 C16 C15 DOUB Y N 44 G58 C15 H15 SING N N 45 G58 C16 C17 SING Y N 46 G58 C17 H17 SING N N 47 G58 C18 H18 SING N N 48 G58 C18 H18A SING N N 49 G58 C18 H18B SING N N 50 G58 C20 C19 SING N N 51 G58 C19 H19 SING N N 52 G58 C19 H19A SING N N 53 G58 C21 C20 DOUB Y N 54 G58 C20 C25 SING Y N 55 G58 C22 C21 SING Y N 56 G58 C22 C23 DOUB Y N 57 G58 C22 H22 SING N N 58 G58 C23 C24 SING Y N 59 G58 C23 H23 SING N N 60 G58 C24 C25 DOUB Y N 61 G58 C24 H24 SING N N 62 # 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 G58 SMILES_CANONICAL CACTVS 3.352 "Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl" G58 SMILES CACTVS 3.352 "Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl" G58 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc(nc1)S(=O)(=O)[N@@](Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F" G58 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cc(nc1)S(=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F" G58 InChI InChI 1.03 "InChI=1S/C25H23ClFN3O4S2/c1-29-16-25(28-17-29)36(33,34)30(15-22-23(26)7-4-8-24(22)27)14-18-9-11-19(12-10-18)20-5-3-6-21(13-20)35(2,31)32/h3-13,16-17H,14-15H2,1-2H3" G58 InChIKey InChI 1.03 AYVVQXQFVKEXMX-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 G58 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2-chloro-6-fluoro-phenyl)methyl]-1-methyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]imidazole-4-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G58 "Create component" 2010-01-05 RCSB G58 "Modify aromatic_flag" 2011-06-04 RCSB G58 "Modify descriptor" 2011-06-04 RCSB #