data_751 # _chem_comp.id 751 _chem_comp.name "2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 516.611 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 751 _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 4ANV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 751 C28 C28 C 0 1 N N N 49.519 12.153 30.119 7.685 -2.103 -3.445 C28 751 1 751 O4 O4 O 0 1 N N N 48.632 11.574 29.146 7.819 -2.215 -2.027 O4 751 2 751 C25 C25 C 0 1 Y N N 47.354 11.516 29.616 6.902 -1.562 -1.267 C25 751 3 751 C26 C26 C 0 1 Y N N 46.510 10.449 29.231 6.975 -1.630 0.118 C26 751 4 751 C27 C27 C 0 1 Y N N 45.218 10.400 29.740 6.046 -0.968 0.892 C27 751 5 751 C24 C24 C 0 1 Y N N 46.877 12.509 30.498 5.897 -0.823 -1.877 C24 751 6 751 C23 C23 C 0 1 Y N N 45.561 12.473 30.975 4.965 -0.159 -1.107 C23 751 7 751 C22 C22 C 0 1 Y N N 44.718 11.405 30.594 5.032 -0.230 0.283 C22 751 8 751 C18 C18 C 0 1 Y N N 43.420 11.346 31.124 4.030 0.483 1.113 C18 751 9 751 C17 C17 C 0 1 Y N N 43.193 11.806 32.435 3.016 1.221 0.505 C17 751 10 751 C19 C19 C 0 1 Y N N 42.365 10.801 30.410 4.096 0.412 2.503 C19 751 11 751 C20 C20 C 0 1 Y N N 41.100 10.739 30.971 3.161 1.078 3.270 C20 751 12 751 C21 C21 C 0 1 Y N N 40.893 11.209 32.263 2.161 1.814 2.662 C21 751 13 751 C16 C16 C 0 1 Y N N 41.932 11.733 33.037 2.087 1.883 1.282 C16 751 14 751 S1 S1 S 0 1 N N N 41.711 12.440 34.773 0.805 2.817 0.515 S1 751 15 751 O1 O1 O 0 1 N N N 42.697 11.793 35.632 0.384 3.780 1.471 O1 751 16 751 O2 O2 O 0 1 N N N 40.282 12.402 35.209 1.279 3.162 -0.779 O2 751 17 751 N1 N1 N 0 1 N N N 42.088 14.035 34.443 -0.477 1.794 0.287 N1 751 18 751 C4 C4 C 0 1 N N N 43.126 14.574 35.302 -1.514 1.640 1.319 C4 751 19 751 C3 C3 C 0 1 N N N 43.456 15.975 34.871 -2.885 1.836 0.664 C3 751 20 751 C1 C1 C 0 1 N N N 40.842 14.796 34.369 -0.613 1.020 -0.956 C1 751 21 751 C2 C2 C 0 1 N N N 41.106 16.110 33.675 -2.022 1.242 -1.516 C2 751 22 751 N2 N2 N 0 1 N N N 42.359 16.714 34.191 -3.011 0.927 -0.482 N2 751 23 751 C5 C5 C 0 1 Y N N 42.556 18.113 34.058 -4.298 0.957 -1.003 C5 751 24 751 N3 N3 N 0 1 Y N N 41.561 18.959 34.408 -4.745 2.047 -1.610 N3 751 25 751 C6 C6 C 0 1 Y N N 41.712 20.277 34.345 -5.972 2.073 -2.105 C6 751 26 751 C7 C7 C 0 1 Y N N 42.921 20.803 33.916 -6.793 0.967 -1.992 C7 751 27 751 N4 N4 N 0 1 Y N N 43.900 19.975 33.546 -6.361 -0.126 -1.389 N4 751 28 751 C8 C8 C 0 1 Y N N 43.781 18.631 33.633 -5.130 -0.168 -0.892 C8 751 29 751 C9 C9 C 0 1 Y N N 44.884 17.854 33.202 -4.640 -1.394 -0.220 C9 751 30 751 C10 C10 C 0 1 Y N N 46.176 18.111 33.671 -5.471 -2.090 0.658 C10 751 31 751 C11 C11 C 0 1 Y N N 47.270 17.390 33.186 -5.012 -3.230 1.281 C11 751 32 751 C12 C12 C 0 1 Y N N 47.088 16.411 32.203 -3.723 -3.686 1.037 C12 751 33 751 O3 O3 O 0 1 N N N 48.116 15.671 31.713 -3.273 -4.810 1.654 O3 751 34 751 C15 C15 C 0 1 N N N 49.474 16.146 31.671 -1.937 -5.222 1.357 C15 751 35 751 C13 C13 C 0 1 Y N N 45.809 16.155 31.713 -2.893 -2.996 0.164 C13 751 36 751 C14 C14 C 0 1 Y N N 44.722 16.891 32.183 -3.348 -1.858 -0.468 C14 751 37 751 H281 H281 H 0 0 N N N 50.540 12.186 29.711 8.479 -2.670 -3.932 H281 751 38 751 H282 H282 H 0 0 N N N 49.186 13.174 30.357 6.716 -2.499 -3.751 H282 751 39 751 H283 H283 H 0 0 N N N 49.509 11.542 31.034 7.757 -1.055 -3.735 H283 751 40 751 H26 H26 H 0 1 N N N 46.863 9.686 28.553 7.761 -2.202 0.589 H26 751 41 751 H24 H24 H 0 1 N N N 47.535 13.307 30.809 5.845 -0.769 -2.954 H24 751 42 751 H27 H27 H 0 1 N N N 44.580 9.570 29.475 6.103 -1.021 1.969 H27 751 43 751 H23 H23 H 0 1 N N N 45.195 13.253 31.627 4.183 0.416 -1.582 H23 751 44 751 H17 H17 H 0 1 N N N 44.016 12.228 32.992 2.958 1.276 -0.572 H17 751 45 751 H19 H19 H 0 1 N N N 42.530 10.423 29.412 4.877 -0.162 2.979 H19 751 46 751 H20 H20 H 0 1 N N N 40.277 10.327 30.406 3.211 1.023 4.348 H20 751 47 751 H21 H21 H 0 1 N N N 39.898 11.168 32.682 1.431 2.332 3.266 H21 751 48 751 H41C H41C H 0 0 N N N 42.771 14.585 36.343 -1.454 0.642 1.752 H41C 751 49 751 H42C H42C H 0 0 N N N 44.026 13.946 35.228 -1.369 2.389 2.097 H42C 751 50 751 H11C H11C H 0 0 N N N 40.094 14.223 33.801 0.127 1.359 -1.682 H11C 751 51 751 H12C H12C H 0 0 N N N 40.465 14.985 35.385 -0.465 -0.039 -0.746 H12C 751 52 751 H31C H31C H 0 0 N N N 43.744 16.545 35.766 -3.669 1.617 1.390 H31C 751 53 751 H32C H32C H 0 0 N N N 44.309 15.924 34.179 -2.982 2.867 0.324 H32C 751 54 751 H21C H21C H 0 0 N N N 41.204 15.937 32.593 -2.133 2.282 -1.822 H21C 751 55 751 H22C H22C H 0 0 N N N 40.267 16.796 33.863 -2.178 0.590 -2.376 H22C 751 56 751 H6 H6 H 0 1 N N N 40.901 20.933 34.625 -6.333 2.962 -2.600 H6 751 57 751 H7 H7 H 0 1 N N N 43.069 21.872 33.882 -7.793 0.997 -2.399 H7 751 58 751 H10 H10 H 0 1 N N N 46.330 18.876 34.417 -6.473 -1.736 0.848 H10 751 59 751 H14 H14 H 0 1 N N N 43.742 16.722 31.761 -2.704 -1.324 -1.150 H14 751 60 751 H11 H11 H 0 1 N N N 48.259 17.589 33.571 -5.655 -3.770 1.961 H11 751 61 751 H13 H13 H 0 1 N N N 45.660 15.386 30.969 -1.891 -3.353 -0.024 H13 751 62 751 H151 H151 H 0 0 N N N 50.121 15.371 31.234 -1.242 -4.433 1.643 H151 751 63 751 H152 H152 H 0 0 N N N 49.525 17.056 31.055 -1.705 -6.130 1.914 H152 751 64 751 H153 H153 H 0 0 N N N 49.814 16.374 32.692 -1.846 -5.418 0.289 H153 751 65 # 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 751 C28 O4 SING N N 1 751 O4 C25 SING N N 2 751 C25 C26 SING Y N 3 751 C25 C24 DOUB Y N 4 751 C26 C27 DOUB Y N 5 751 C27 C22 SING Y N 6 751 C24 C23 SING Y N 7 751 C23 C22 DOUB Y N 8 751 C22 C18 SING N N 9 751 C18 C17 SING Y N 10 751 C18 C19 DOUB Y N 11 751 C17 C16 DOUB Y N 12 751 C19 C20 SING Y N 13 751 C20 C21 DOUB Y N 14 751 C21 C16 SING Y N 15 751 S1 C16 SING N N 16 751 S1 O1 DOUB N N 17 751 S1 O2 DOUB N N 18 751 S1 N1 SING N N 19 751 N1 C4 SING N N 20 751 N1 C1 SING N N 21 751 C4 C3 SING N N 22 751 C3 N2 SING N N 23 751 C1 C2 SING N N 24 751 C2 N2 SING N N 25 751 N2 C5 SING N N 26 751 C5 N3 DOUB Y N 27 751 C5 C8 SING Y N 28 751 N3 C6 SING Y N 29 751 C6 C7 DOUB Y N 30 751 C7 N4 SING Y N 31 751 N4 C8 DOUB Y N 32 751 C8 C9 SING N N 33 751 C9 C10 SING Y N 34 751 C9 C14 DOUB Y N 35 751 C10 C11 DOUB Y N 36 751 C11 C12 SING Y N 37 751 C12 O3 SING N N 38 751 C12 C13 DOUB Y N 39 751 O3 C15 SING N N 40 751 C13 C14 SING Y N 41 751 C28 H281 SING N N 42 751 C28 H282 SING N N 43 751 C28 H283 SING N N 44 751 C26 H26 SING N N 45 751 C24 H24 SING N N 46 751 C27 H27 SING N N 47 751 C23 H23 SING N N 48 751 C17 H17 SING N N 49 751 C19 H19 SING N N 50 751 C20 H20 SING N N 51 751 C21 H21 SING N N 52 751 C4 H41C SING N N 53 751 C4 H42C SING N N 54 751 C1 H11C SING N N 55 751 C1 H12C SING N N 56 751 C3 H31C SING N N 57 751 C3 H32C SING N N 58 751 C2 H21C SING N N 59 751 C2 H22C SING N N 60 751 C6 H6 SING N N 61 751 C7 H7 SING N N 62 751 C10 H10 SING N N 63 751 C14 H14 SING N N 64 751 C11 H11 SING N N 65 751 C13 H13 SING N N 66 751 C15 H151 SING N N 67 751 C15 H152 SING N N 68 751 C15 H153 SING N N 69 # 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 751 SMILES ACDLabs 12.01 "O=S(=O)(c2cc(c1ccc(OC)cc1)ccc2)N5CCN(c3nccnc3c4ccc(OC)cc4)CC5" 751 InChI InChI 1.03 "InChI=1S/C28H28N4O4S/c1-35-24-10-6-21(7-11-24)23-4-3-5-26(20-23)37(33,34)32-18-16-31(17-19-32)28-27(29-14-15-30-28)22-8-12-25(36-2)13-9-22/h3-15,20H,16-19H2,1-2H3" 751 InChIKey InChI 1.03 IQVDMFYVPSHFEP-UHFFFAOYSA-N 751 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4nccnc4c5ccc(OC)cc5" 751 SMILES CACTVS 3.385 "COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4nccnc4c5ccc(OC)cc5" 751 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)c2cccc(c2)S(=O)(=O)N3CCN(CC3)c4c(nccn4)c5ccc(cc5)OC" 751 SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)c2cccc(c2)S(=O)(=O)N3CCN(CC3)c4c(nccn4)c5ccc(cc5)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 751 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{4-[(4'-methoxybiphenyl-3-yl)sulfonyl]piperazin-1-yl}-3-(4-methoxyphenyl)pyrazine" 751 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-methoxyphenyl)-3-[4-[3-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]pyrazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 751 "Create component" 2012-03-22 EBI 751 "Modify descriptor" 2014-09-05 RCSB #