data_GE5 # _chem_comp.id GE5 _chem_comp.name "3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H26 F N5 O3 S" _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 567.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GE5 _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 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 GE5 C10 C1 C 0 1 N N N ? ? ? -6.059 -0.227 -0.663 C10 GE5 1 GE5 C15 C2 C 0 1 Y N N ? ? ? -1.217 -0.453 -0.711 C15 GE5 2 GE5 C17 C3 C 0 1 Y N N ? ? ? 1.171 -0.616 -0.872 C17 GE5 3 GE5 C21 C4 C 0 1 Y N N ? ? ? 2.526 -0.123 -0.559 C21 GE5 4 GE5 C22 C5 C 0 1 Y N N ? ? ? 3.586 -0.887 -0.121 C22 GE5 5 GE5 C24 C6 C 0 1 Y N N ? ? ? 4.676 1.065 -0.133 C24 GE5 6 GE5 C28 C7 C 0 1 Y N N ? ? ? 7.924 2.285 0.607 C28 GE5 7 GE5 C01 C8 C 0 1 N N N ? ? ? -10.846 0.482 3.113 C01 GE5 8 GE5 C03 C9 C 0 1 Y N N ? ? ? -9.064 0.401 1.541 C03 GE5 9 GE5 C04 C10 C 0 1 Y N N ? ? ? -9.566 1.574 0.998 C04 GE5 10 GE5 C05 C11 C 0 1 Y N N ? ? ? -8.934 2.162 -0.080 C05 GE5 11 GE5 C06 C12 C 0 1 Y N N ? ? ? -7.797 1.580 -0.620 C06 GE5 12 GE5 C08 C13 C 0 1 N N N ? ? ? -7.747 3.365 -2.190 C08 GE5 13 GE5 C09 C14 C 0 1 Y N N ? ? ? -7.294 0.406 -0.077 C09 GE5 14 GE5 C11 C15 C 0 1 N N N ? ? ? -4.815 0.418 -0.049 C11 GE5 15 GE5 C12 C16 C 0 1 N N N ? ? ? -3.579 -0.216 -0.635 C12 GE5 16 GE5 C16 C17 C 0 1 Y N N ? ? ? 0.036 0.047 -0.391 C16 GE5 17 GE5 C18 C18 C 0 1 Y N N ? ? ? 0.985 -1.762 -1.660 C18 GE5 18 GE5 C19 C19 C 0 1 Y N N ? ? ? -0.296 -2.184 -1.938 C19 GE5 19 GE5 C29 C20 C 0 1 Y N N ? ? ? 9.154 1.788 1.050 C29 GE5 20 GE5 C30 C21 C 0 1 Y N N ? ? ? 10.222 2.645 1.210 C30 GE5 21 GE5 C31 C22 C 0 1 Y N N ? ? ? 10.079 3.994 0.934 C31 GE5 22 GE5 C32 C23 C 0 1 Y N N ? ? ? 8.865 4.493 0.496 C32 GE5 23 GE5 C33 C24 C 0 1 Y N N ? ? ? 7.787 3.649 0.331 C33 GE5 24 GE5 C34 C25 C 0 1 Y N N ? ? ? 3.480 -2.349 0.094 C34 GE5 25 GE5 C35 C26 C 0 1 Y N N ? ? ? 4.501 -3.196 -0.337 C35 GE5 26 GE5 C36 C27 C 0 1 Y N N ? ? ? 4.398 -4.556 -0.134 C36 GE5 27 GE5 C37 C28 C 0 1 Y N N ? ? ? 3.282 -5.082 0.497 C37 GE5 28 GE5 C39 C29 C 0 1 Y N N ? ? ? 2.265 -4.245 0.927 C39 GE5 29 GE5 C40 C30 C 0 1 Y N N ? ? ? 2.362 -2.883 0.734 C40 GE5 30 GE5 C41 C31 C 0 1 Y N N ? ? ? -7.926 -0.182 1.001 C41 GE5 31 GE5 F38 F1 F 0 1 N N N ? ? ? 3.185 -6.415 0.693 F38 GE5 32 GE5 N14 N1 N 0 1 N N N ? ? ? -2.358 0.196 -0.240 N14 GE5 33 GE5 N20 N2 N 0 1 Y N N ? ? ? -1.344 -1.536 -1.463 N20 GE5 34 GE5 N23 N3 N 0 1 Y N N ? ? ? 4.697 -0.220 0.090 N23 GE5 35 GE5 N26 N4 N 0 1 N N N ? ? ? 5.731 1.903 0.032 N26 GE5 36 GE5 N27 N5 N 0 1 N N N ? ? ? 6.864 1.442 0.441 N27 GE5 37 GE5 O02 O1 O 0 1 N N N ? ? ? -9.683 -0.175 2.605 O02 GE5 38 GE5 O07 O2 O 0 1 N N N ? ? ? -7.174 2.159 -1.681 O07 GE5 39 GE5 O13 O3 O 0 1 N N N ? ? ? -3.684 -1.096 -1.463 O13 GE5 40 GE5 S25 S1 S 0 1 Y N N ? ? ? 3.076 1.547 -0.688 S25 GE5 41 GE5 H101 H1 H 0 0 N N N ? ? ? -6.060 -1.295 -0.445 H101 GE5 42 GE5 H102 H2 H 0 0 N N N ? ? ? -6.051 -0.076 -1.743 H102 GE5 43 GE5 H011 H3 H 0 0 N N N ? ? ? -11.241 -0.080 3.959 H011 GE5 44 GE5 H012 H4 H 0 0 N N N ? ? ? -10.582 1.488 3.437 H012 GE5 45 GE5 H013 H5 H 0 0 N N N ? ? ? -11.602 0.539 2.330 H013 GE5 46 GE5 H041 H6 H 0 0 N N N ? ? ? -10.452 2.027 1.417 H041 GE5 47 GE5 H051 H7 H 0 0 N N N ? ? ? -9.325 3.076 -0.504 H051 GE5 48 GE5 H082 H8 H 0 0 N N N ? ? ? -8.768 3.173 -2.518 H082 GE5 49 GE5 H081 H9 H 0 0 N N N ? ? ? -7.754 4.123 -1.406 H081 GE5 50 GE5 H083 H10 H 0 0 N N N ? ? ? -7.155 3.721 -3.033 H083 GE5 51 GE5 H111 H11 H 0 0 N N N ? ? ? -4.814 1.486 -0.266 H111 GE5 52 GE5 H112 H12 H 0 0 N N N ? ? ? -4.823 0.267 1.031 H112 GE5 53 GE5 H161 H13 H 0 0 N N N ? ? ? 0.135 0.933 0.218 H161 GE5 54 GE5 H181 H14 H 0 0 N N N ? ? ? 1.836 -2.301 -2.050 H181 GE5 55 GE5 H191 H15 H 0 0 N N N ? ? ? -0.446 -3.065 -2.544 H191 GE5 56 GE5 H291 H16 H 0 0 N N N ? ? ? 9.267 0.736 1.266 H291 GE5 57 GE5 H301 H17 H 0 0 N N N ? ? ? 11.173 2.263 1.552 H301 GE5 58 GE5 H311 H18 H 0 0 N N N ? ? ? 10.919 4.661 1.062 H311 GE5 59 GE5 H321 H19 H 0 0 N N N ? ? ? 8.761 5.547 0.283 H321 GE5 60 GE5 H331 H20 H 0 0 N N N ? ? ? 6.841 4.040 -0.012 H331 GE5 61 GE5 H351 H21 H 0 0 N N N ? ? ? 5.371 -2.787 -0.829 H351 GE5 62 GE5 H361 H22 H 0 0 N N N ? ? ? 5.188 -5.213 -0.468 H361 GE5 63 GE5 H391 H23 H 0 0 N N N ? ? ? 1.399 -4.659 1.423 H391 GE5 64 GE5 H401 H24 H 0 0 N N N ? ? ? 1.568 -2.231 1.070 H401 GE5 65 GE5 H411 H25 H 0 0 N N N ? ? ? -7.535 -1.095 1.424 H411 GE5 66 GE5 H141 H26 H 0 0 N N N ? ? ? -2.273 0.944 0.372 H141 GE5 67 # # 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 GE5 C01 O02 SING N N 1 GE5 O02 C03 SING N N 2 GE5 C03 C04 DOUB Y N 3 GE5 C03 C41 SING Y N 4 GE5 C04 C05 SING Y N 5 GE5 C41 C09 DOUB Y N 6 GE5 C05 C06 DOUB Y N 7 GE5 C09 C06 SING Y N 8 GE5 C09 C10 SING N N 9 GE5 C06 O07 SING N N 10 GE5 C10 C11 SING N N 11 GE5 C08 O07 SING N N 12 GE5 C11 C12 SING N N 13 GE5 N14 C12 SING N N 14 GE5 N14 C15 SING N N 15 GE5 C12 O13 DOUB N N 16 GE5 N20 C15 DOUB Y N 17 GE5 N20 C19 SING Y N 18 GE5 C15 C16 SING Y N 19 GE5 C19 C18 DOUB Y N 20 GE5 C16 C17 DOUB Y N 21 GE5 C18 C17 SING Y N 22 GE5 C17 C21 SING N N 23 GE5 C39 C40 DOUB Y N 24 GE5 C39 C37 SING Y N 25 GE5 C40 C34 SING Y N 26 GE5 F38 C37 SING N N 27 GE5 C37 C36 DOUB Y N 28 GE5 C21 S25 SING Y N 29 GE5 C21 C22 DOUB Y N 30 GE5 C34 C22 SING N N 31 GE5 C34 C35 DOUB Y N 32 GE5 S25 C24 SING Y N 33 GE5 C22 N23 SING Y N 34 GE5 C36 C35 SING Y N 35 GE5 N23 C24 DOUB Y N 36 GE5 C24 N26 SING N N 37 GE5 N27 N26 DOUB N N 38 GE5 N27 C28 SING N N 39 GE5 C28 C29 DOUB Y N 40 GE5 C28 C33 SING Y N 41 GE5 C29 C30 SING Y N 42 GE5 C30 C31 DOUB Y N 43 GE5 C33 C32 DOUB Y N 44 GE5 C32 C31 SING Y N 45 GE5 C10 H101 SING N N 46 GE5 C10 H102 SING N N 47 GE5 C01 H011 SING N N 48 GE5 C01 H012 SING N N 49 GE5 C01 H013 SING N N 50 GE5 C04 H041 SING N N 51 GE5 C05 H051 SING N N 52 GE5 C08 H082 SING N N 53 GE5 C08 H081 SING N N 54 GE5 C08 H083 SING N N 55 GE5 C11 H111 SING N N 56 GE5 C11 H112 SING N N 57 GE5 C16 H161 SING N N 58 GE5 C18 H181 SING N N 59 GE5 C19 H191 SING N N 60 GE5 C29 H291 SING N N 61 GE5 C30 H301 SING N N 62 GE5 C31 H311 SING N N 63 GE5 C32 H321 SING N N 64 GE5 C33 H331 SING N N 65 GE5 C35 H351 SING N N 66 GE5 C36 H361 SING N N 67 GE5 C39 H391 SING N N 68 GE5 C40 H401 SING N N 69 GE5 C41 H411 SING N N 70 GE5 N14 H141 SING N N 71 # # 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 GE5 InChI InChI 1.03 "InChI=1S/C31H26FN5O3S/c1-39-25-13-14-26(40-2)21(18-25)10-15-28(38)34-27-19-22(16-17-33-27)30-29(20-8-11-23(32)12-9-20)35-31(41-30)37-36-24-6-4-3-5-7-24/h3-9,11-14,16-19H,10,15H2,1-2H3,(H,33,34,38)/b37-36+" GE5 InChIKey InChI 1.03 OCIGBTIRVZOQBN-BSRQYYOTSA-N GE5 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1" GE5 SMILES CACTVS 3.385 "COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3sc(N=Nc4ccccc4)nc3c5ccc(F)cc5)c1" GE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)/N=N/c4ccccc4)c5ccc(cc5)F)OC" GE5 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc(s3)N=Nc4ccccc4)c5ccc(cc5)F)OC" # _pdbx_chem_comp_identifier.comp_id GE5 _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-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-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 GE5 "Create component" 2018-09-13 EBI GE5 "Initial release" 2019-04-17 RCSB ##