data_GEW # _chem_comp.id GEW _chem_comp.name "3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H28 F2 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-13 _chem_comp.pdbx_modified_date 2019-04-12 _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 582.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GEW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _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 GEW C10 C1 C 0 1 N N N ? ? ? -6.214 -0.236 -0.507 C10 GEW 1 GEW C15 C2 C 0 1 Y N N ? ? ? -1.407 -0.859 -0.503 C15 GEW 2 GEW C17 C3 C 0 1 Y N N ? ? ? 0.964 -1.171 -0.698 C17 GEW 3 GEW C21 C4 C 0 1 Y N N ? ? ? 2.351 -0.764 -0.404 C21 GEW 4 GEW C22 C5 C 0 1 Y N N ? ? ? 3.396 -1.592 -0.011 C22 GEW 5 GEW C24 C6 C 0 1 Y N N ? ? ? 4.185 0.426 -0.115 C24 GEW 6 GEW C28 C7 C 0 1 Y N N ? ? ? 6.707 3.616 0.047 C28 GEW 7 GEW C01 C8 C 0 1 N N N ? ? ? -10.971 1.562 2.930 C01 GEW 8 GEW C03 C9 C 0 1 Y N N ? ? ? -9.177 1.046 1.457 C03 GEW 9 GEW C04 C10 C 0 1 Y N N ? ? ? -9.536 2.164 0.720 C04 GEW 10 GEW C05 C11 C 0 1 Y N N ? ? ? -8.821 2.504 -0.412 C05 GEW 11 GEW C06 C12 C 0 1 Y N N ? ? ? -7.744 1.727 -0.811 C06 GEW 12 GEW C08 C13 C 0 1 N N N ? ? ? -7.466 3.225 -2.637 C08 GEW 13 GEW C09 C14 C 0 1 Y N N ? ? ? -7.384 0.609 -0.073 C09 GEW 14 GEW C11 C15 C 0 1 N N N ? ? ? -4.919 0.364 0.046 C11 GEW 15 GEW C12 C16 C 0 1 N N N ? ? ? -3.749 -0.480 -0.388 C12 GEW 16 GEW C16 C17 C 0 1 Y N N ? ? ? -0.120 -0.440 -0.201 C16 GEW 17 GEW C18 C18 C 0 1 Y N N ? ? ? 0.696 -2.302 -1.485 C18 GEW 18 GEW C19 C19 C 0 1 Y N N ? ? ? -0.613 -2.642 -1.745 C19 GEW 19 GEW C27 C20 C 0 1 Y N N ? ? ? 7.145 2.323 0.355 C27 GEW 20 GEW C29 C21 C 0 1 Y N N ? ? ? 7.590 4.673 0.113 C29 GEW 21 GEW C30 C22 C 0 1 Y N N ? ? ? 8.907 4.457 0.489 C30 GEW 22 GEW C32 C23 C 0 1 Y N N ? ? ? 9.346 3.179 0.801 C32 GEW 23 GEW C33 C24 C 0 1 Y N N ? ? ? 8.477 2.112 0.728 C33 GEW 24 GEW C35 C25 C 0 1 N N N ? ? ? 2.141 1.722 -0.848 C35 GEW 25 GEW C36 C26 C 0 1 Y N N ? ? ? 3.319 -3.058 0.191 C36 GEW 26 GEW C37 C27 C 0 1 Y N N ? ? ? 4.409 -3.867 -0.129 C37 GEW 27 GEW C38 C28 C 0 1 Y N N ? ? ? 4.333 -5.231 0.061 C38 GEW 28 GEW C39 C29 C 0 1 Y N N ? ? ? 3.176 -5.798 0.569 C39 GEW 29 GEW C41 C30 C 0 1 Y N N ? ? ? 2.090 -4.999 0.889 C41 GEW 30 GEW C42 C31 C 0 1 Y N N ? ? ? 2.159 -3.633 0.708 C42 GEW 31 GEW C43 C32 C 0 1 Y N N ? ? ? -8.099 0.269 1.059 C43 GEW 32 GEW F31 F1 F 0 1 N N N ? ? ? 9.767 5.497 0.552 F31 GEW 33 GEW F40 F2 F 0 1 N N N ? ? ? 3.106 -7.135 0.754 F40 GEW 34 GEW N14 N1 N 0 1 N N N ? ? ? -2.499 -0.141 -0.016 N14 GEW 35 GEW N20 N2 N 0 1 Y N N ? ? ? -1.611 -1.931 -1.255 N20 GEW 36 GEW N23 N3 N 0 1 Y N N ? ? ? 4.483 -0.830 0.152 N23 GEW 37 GEW N25 N4 N 0 1 N N N ? ? ? 5.049 1.471 -0.052 N25 GEW 38 GEW N26 N5 N 0 1 N N N ? ? ? 6.277 1.274 0.292 N26 GEW 39 GEW N34 N6 N 0 1 Y N N ? ? ? 2.867 0.507 -0.470 N34 GEW 40 GEW O02 O1 O 0 1 N N N ? ? ? -9.877 0.715 2.575 O02 GEW 41 GEW O07 O2 O 0 1 N N N ? ? ? -7.040 2.061 -1.926 O07 GEW 42 GEW O13 O3 O 0 1 N N N ? ? ? -3.932 -1.465 -1.072 O13 GEW 43 GEW H101 H1 H 0 0 N N N ? ? ? -6.336 -1.250 -0.126 H101 GEW 44 GEW H102 H2 H 0 0 N N N ? ? ? -6.167 -0.260 -1.596 H102 GEW 45 GEW H281 H3 H 0 0 N N N ? ? ? 5.682 3.785 -0.246 H281 GEW 46 GEW H011 H4 H 0 0 N N N ? ? ? -11.443 1.186 3.838 H011 GEW 47 GEW H012 H5 H 0 0 N N N ? ? ? -10.605 2.574 3.103 H012 GEW 48 GEW H013 H6 H 0 0 N N N ? ? ? -11.700 1.573 2.120 H013 GEW 49 GEW H041 H7 H 0 0 N N N ? ? ? -10.376 2.768 1.030 H041 GEW 50 GEW H051 H8 H 0 0 N N N ? ? ? -9.101 3.374 -0.987 H051 GEW 51 GEW H081 H9 H 0 0 N N N ? ? ? -8.495 3.091 -2.970 H081 GEW 52 GEW H083 H10 H 0 0 N N N ? ? ? -7.406 4.094 -1.982 H083 GEW 53 GEW H082 H11 H 0 0 N N N ? ? ? -6.821 3.378 -3.503 H082 GEW 54 GEW H112 H12 H 0 0 N N N ? ? ? -4.797 1.378 -0.336 H112 GEW 55 GEW H111 H13 H 0 0 N N N ? ? ? -4.966 0.389 1.134 H111 GEW 56 GEW H161 H14 H 0 0 N N N ? ? ? 0.043 0.437 0.408 H161 GEW 57 GEW H181 H15 H 0 0 N N N ? ? ? 1.506 -2.893 -1.887 H181 GEW 58 GEW H191 H16 H 0 0 N N N ? ? ? -0.826 -3.511 -2.350 H191 GEW 59 GEW H291 H17 H 0 0 N N N ? ? ? 7.255 5.670 -0.129 H291 GEW 60 GEW H321 H18 H 0 0 N N N ? ? ? 10.373 3.018 1.093 H321 GEW 61 GEW H331 H19 H 0 0 N N N ? ? ? 8.821 1.117 0.967 H331 GEW 62 GEW H353 H20 H 0 0 N N N ? ? ? 1.707 2.177 0.043 H353 GEW 63 GEW H351 H21 H 0 0 N N N ? ? ? 2.828 2.425 -1.317 H351 GEW 64 GEW H352 H22 H 0 0 N N N ? ? ? 1.346 1.467 -1.549 H352 GEW 65 GEW H371 H23 H 0 0 N N N ? ? ? 5.312 -3.425 -0.526 H371 GEW 66 GEW H381 H24 H 0 0 N N N ? ? ? 5.177 -5.858 -0.187 H381 GEW 67 GEW H411 H25 H 0 0 N N N ? ? ? 1.191 -5.445 1.289 H411 GEW 68 GEW H421 H26 H 0 0 N N N ? ? ? 1.311 -3.011 0.957 H421 GEW 69 GEW H431 H27 H 0 0 N N N ? ? ? -7.818 -0.601 1.633 H431 GEW 70 GEW H141 H28 H 0 0 N N N ? ? ? -2.358 0.603 0.591 H141 GEW 71 # # 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 GEW C01 O02 SING N N 1 GEW O02 C03 SING N N 2 GEW C03 C04 DOUB Y N 3 GEW C03 C43 SING Y N 4 GEW C04 C05 SING Y N 5 GEW C43 C09 DOUB Y N 6 GEW C05 C06 DOUB Y N 7 GEW C09 C06 SING Y N 8 GEW C09 C10 SING N N 9 GEW C06 O07 SING N N 10 GEW C10 C11 SING N N 11 GEW C08 O07 SING N N 12 GEW C11 C12 SING N N 13 GEW C12 N14 SING N N 14 GEW C12 O13 DOUB N N 15 GEW N14 C15 SING N N 16 GEW N20 C15 DOUB Y N 17 GEW N20 C19 SING Y N 18 GEW C15 C16 SING Y N 19 GEW C19 C18 DOUB Y N 20 GEW C16 C17 DOUB Y N 21 GEW C41 C42 DOUB Y N 22 GEW C41 C39 SING Y N 23 GEW C18 C17 SING Y N 24 GEW C17 C21 SING N N 25 GEW C42 C36 SING Y N 26 GEW F40 C39 SING N N 27 GEW C39 C38 DOUB Y N 28 GEW C21 C22 DOUB Y N 29 GEW C21 N34 SING Y N 30 GEW C36 C22 SING N N 31 GEW C36 C37 DOUB Y N 32 GEW C22 N23 SING Y N 33 GEW C35 N34 SING N N 34 GEW C38 C37 SING Y N 35 GEW N34 C24 SING Y N 36 GEW N23 C24 DOUB Y N 37 GEW C24 N25 SING N N 38 GEW N25 N26 DOUB N N 39 GEW N26 C27 SING N N 40 GEW C27 C33 DOUB Y N 41 GEW C27 C28 SING Y N 42 GEW C33 C32 SING Y N 43 GEW C28 C29 DOUB Y N 44 GEW C32 C30 DOUB Y N 45 GEW C29 C30 SING Y N 46 GEW C30 F31 SING N N 47 GEW C10 H101 SING N N 48 GEW C10 H102 SING N N 49 GEW C28 H281 SING N N 50 GEW C01 H011 SING N N 51 GEW C01 H012 SING N N 52 GEW C01 H013 SING N N 53 GEW C04 H041 SING N N 54 GEW C05 H051 SING N N 55 GEW C08 H081 SING N N 56 GEW C08 H083 SING N N 57 GEW C08 H082 SING N N 58 GEW C11 H112 SING N N 59 GEW C11 H111 SING N N 60 GEW C16 H161 SING N N 61 GEW C18 H181 SING N N 62 GEW C19 H191 SING N N 63 GEW C29 H291 SING N N 64 GEW C32 H321 SING N N 65 GEW C33 H331 SING N N 66 GEW C35 H353 SING N N 67 GEW C35 H351 SING N N 68 GEW C35 H352 SING N N 69 GEW C37 H371 SING N N 70 GEW C38 H381 SING N N 71 GEW C41 H411 SING N N 72 GEW C42 H421 SING N N 73 GEW C43 H431 SING N N 74 GEW N14 H141 SING N N 75 # # 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 GEW InChI InChI 1.03 "InChI=1S/C32H28F2N6O3/c1-40-31(30(20-4-7-23(33)8-5-20)37-32(40)39-38-25-11-9-24(34)10-12-25)22-16-17-35-28(19-22)36-29(41)15-6-21-18-26(42-2)13-14-27(21)43-3/h4-5,7-14,16-19H,6,15H2,1-3H3,(H,35,36,41)/b39-38+" GEW InChIKey InChI 1.03 BBDJOFZXYVEURD-YMZYAJTMSA-N GEW SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1" GEW SMILES CACTVS 3.385 "COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3n(C)c(N=Nc4ccc(F)cc4)nc3c5ccc(F)cc5)c1" GEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(nc1/N=N/c2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC" GEW SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c(c(nc1N=Nc2ccc(cc2)F)c3ccc(cc3)F)c4ccnc(c4)NC(=O)CCc5cc(ccc5OC)OC" # _pdbx_chem_comp_identifier.comp_id GEW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GEW "Create component" 2018-09-13 RCSB GEW "Initial release" 2019-04-17 RCSB ##