data_5SF # _chem_comp.id 5SF _chem_comp.name "~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-20 _chem_comp.pdbx_modified_date 2016-03-25 _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 446.545 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5SF _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 5EW8 _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 5SF C1 C1 C 0 1 N N N 83.333 3.428 13.935 2.076 4.926 -0.663 C1 5SF 1 5SF C2 C2 C 0 1 N N N 82.357 4.468 14.439 3.037 6.116 -0.624 C2 5SF 2 5SF C3 C3 C 0 1 N N N 85.748 2.909 13.835 1.940 2.647 0.143 C3 5SF 3 5SF C7 C4 C 0 1 Y N N 88.902 -0.209 10.974 -0.922 -1.073 2.959 C7 5SF 4 5SF C8 C5 C 0 1 Y N N 88.066 0.081 9.876 -2.006 -0.883 2.083 C8 5SF 5 5SF C9 C6 C 0 1 Y N N 87.218 1.202 9.937 -1.788 -0.262 0.827 C9 5SF 6 5SF C10 C7 C 0 1 Y N N 87.267 2.052 11.062 -0.493 0.154 0.478 C10 5SF 7 5SF C11 C8 C 0 1 Y N N 86.308 0.605 7.915 -4.026 -0.481 0.344 C11 5SF 8 5SF C12 C9 C 0 1 Y N N 87.161 -0.498 7.854 -4.236 -1.097 1.591 C12 5SF 9 5SF C13 C10 C 0 1 Y N N 85.344 0.897 6.825 -5.167 -0.281 -0.580 C13 5SF 10 5SF C14 C11 C 0 1 Y N N 84.951 0.063 5.775 -5.112 0.317 -1.856 C14 5SF 11 5SF C15 C12 C 0 1 Y N N 84.530 1.992 6.707 -6.464 -0.647 -0.354 C15 5SF 12 5SF C16 C13 C 0 1 N N N 82.680 2.698 5.164 -8.622 -0.496 -1.615 C16 5SF 13 5SF C19 C14 C 0 1 Y N N 90.607 2.476 16.026 3.194 -2.726 -0.445 C19 5SF 14 5SF C20 C15 C 0 1 Y N N 90.145 1.425 16.804 4.441 -2.289 -0.869 C20 5SF 15 5SF C21 C16 C 0 1 Y N N 89.009 0.737 16.407 4.820 -0.970 -0.668 C21 5SF 16 5SF C22 C17 C 0 1 Y N N 88.342 1.073 15.239 3.954 -0.087 -0.043 C22 5SF 17 5SF C24 C18 C 0 1 N N N 92.374 3.053 17.573 3.768 -4.871 -1.293 C24 5SF 18 5SF O1 O1 O 0 1 N N N 91.710 3.237 16.329 2.824 -4.018 -0.643 O1 5SF 19 5SF C18 C19 C 0 1 Y N N 89.977 2.817 14.836 2.329 -1.845 0.185 C18 5SF 20 5SF O O2 O 0 1 N N N 88.428 -0.305 17.086 6.042 -0.544 -1.084 O 5SF 21 5SF C23 C20 C 0 1 N N N 89.098 -0.845 18.217 6.883 -1.507 -1.720 C23 5SF 22 5SF C17 C21 C 0 1 Y N N 88.824 2.127 14.464 2.706 -0.523 0.382 C17 5SF 23 5SF N1 N1 N 0 1 N N N 88.076 2.535 13.326 1.834 0.365 1.017 N1 5SF 24 5SF C4 C22 C 0 1 N N N 87.080 3.594 13.570 2.272 1.729 1.322 C4 5SF 25 5SF N N2 N 0 1 N N N 84.711 3.891 14.194 2.379 4.015 0.449 N 5SF 26 5SF C C23 C 0 1 N N N 83.086 2.081 14.560 0.637 5.429 -0.532 C 5SF 27 5SF C5 C24 C 0 1 Y N N 88.112 1.752 12.144 0.546 -0.047 1.360 C5 5SF 28 5SF N2 N3 N 0 1 Y N N 86.326 1.455 8.930 -2.816 -0.079 -0.009 N2 5SF 29 5SF N5 N4 N 0 1 Y N N 83.715 1.800 5.662 -7.182 -0.290 -1.435 N5 5SF 30 5SF N4 N5 N 0 1 Y N N 83.965 0.589 5.064 -6.318 0.310 -2.359 N4 5SF 31 5SF N3 N6 N 0 1 Y N N 88.042 -0.766 8.798 -3.238 -1.282 2.421 N3 5SF 32 5SF C6 C25 C 0 1 Y N N 88.922 0.605 12.069 0.322 -0.662 2.599 C6 5SF 33 5SF H3 H1 H 0 1 N N N 83.196 3.331 12.848 2.191 4.396 -1.608 H3 5SF 34 5SF H4 H2 H 0 1 N N N 81.328 4.129 14.249 4.062 5.757 -0.717 H4 5SF 35 5SF H5 H3 H 0 1 N N N 82.501 4.613 15.520 2.812 6.792 -1.449 H5 5SF 36 5SF H6 H4 H 0 1 N N N 82.532 5.419 13.915 2.922 6.645 0.322 H6 5SF 37 5SF H9 H5 H 0 1 N N N 85.434 2.370 12.929 2.453 2.292 -0.750 H9 5SF 38 5SF H8 H6 H 0 1 N N N 85.869 2.195 14.663 0.863 2.641 -0.030 H8 5SF 39 5SF H13 H7 H 0 1 N N N 89.533 -1.085 10.948 -1.080 -1.541 3.920 H13 5SF 40 5SF H14 H8 H 0 1 N N N 86.651 2.939 11.092 -0.313 0.628 -0.475 H14 5SF 41 5SF H15 H9 H 0 1 N N N 87.097 -1.157 7.001 -5.229 -1.420 1.867 H15 5SF 42 5SF H16 H10 H 0 1 N N N 85.399 -0.898 5.568 -4.228 0.712 -2.333 H16 5SF 43 5SF H17 H11 H 0 1 N N N 84.543 2.862 7.347 -6.844 -1.135 0.531 H17 5SF 44 5SF H19 H12 H 0 1 N N N 82.189 2.244 4.291 -9.163 0.370 -1.234 H19 5SF 45 5SF H20 H13 H 0 1 N N N 81.935 2.873 5.954 -8.840 -0.623 -2.675 H20 5SF 46 5SF H18 H14 H 0 1 N N N 83.135 3.656 4.871 -8.932 -1.387 -1.070 H18 5SF 47 5SF H22 H15 H 0 1 N N N 90.664 1.146 17.709 5.117 -2.977 -1.356 H22 5SF 48 5SF H23 H16 H 0 1 N N N 87.462 0.526 14.934 4.249 0.940 0.114 H23 5SF 49 5SF H28 H17 H 0 1 N N N 93.228 3.744 17.639 3.348 -5.873 -1.388 H28 5SF 50 5SF H27 H18 H 0 1 N N N 91.673 3.256 18.396 3.993 -4.477 -2.284 H27 5SF 51 5SF H29 H19 H 0 1 N N N 92.735 2.016 17.646 4.684 -4.916 -0.703 H29 5SF 52 5SF H21 H20 H 0 1 N N N 90.373 3.603 14.210 1.360 -2.186 0.518 H21 5SF 53 5SF H24 H21 H 0 1 N N N 88.501 -1.666 18.640 7.826 -1.037 -2.002 H24 5SF 54 5SF H25 H22 H 0 1 N N N 90.083 -1.228 17.911 7.079 -2.330 -1.032 H25 5SF 55 5SF H26 H23 H 0 1 N N N 89.229 -0.059 18.975 6.387 -1.890 -2.612 H26 5SF 56 5SF H11 H24 H 0 1 N N N 87.375 4.194 14.443 3.348 1.735 1.495 H11 5SF 57 5SF H10 H25 H 0 1 N N N 86.999 4.246 12.687 1.758 2.085 2.215 H10 5SF 58 5SF H7 H26 H 0 1 N N N 84.796 4.097 15.169 1.966 4.344 1.309 H7 5SF 59 5SF H H28 H 0 1 N N N 82.054 1.763 14.351 0.521 5.959 0.414 H 5SF 60 5SF H2 H29 H 0 1 N N N 83.788 1.347 14.138 0.412 6.105 -1.357 H2 5SF 61 5SF H1 H30 H 0 1 N N N 83.235 2.149 15.648 -0.049 4.582 -0.559 H1 5SF 62 5SF H12 H31 H 0 1 N N N 89.574 0.363 12.896 1.148 -0.808 3.279 H12 5SF 63 # 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 5SF N4 N5 SING Y N 1 5SF N4 C14 DOUB Y N 2 5SF C16 N5 SING N N 3 5SF N5 C15 SING Y N 4 5SF C14 C13 SING Y N 5 5SF C15 C13 DOUB Y N 6 5SF C13 C11 SING N N 7 5SF C12 C11 DOUB Y N 8 5SF C12 N3 SING Y N 9 5SF C11 N2 SING Y N 10 5SF N3 C8 DOUB Y N 11 5SF N2 C9 DOUB Y N 12 5SF C8 C9 SING Y N 13 5SF C8 C7 SING Y N 14 5SF C9 C10 SING Y N 15 5SF C7 C6 DOUB Y N 16 5SF C10 C5 DOUB Y N 17 5SF C6 C5 SING Y N 18 5SF C5 N1 SING N N 19 5SF N1 C4 SING N N 20 5SF N1 C17 SING N N 21 5SF C4 C3 SING N N 22 5SF C3 N SING N N 23 5SF C1 N SING N N 24 5SF C1 C2 SING N N 25 5SF C1 C SING N N 26 5SF C17 C18 DOUB Y N 27 5SF C17 C22 SING Y N 28 5SF C18 C19 SING Y N 29 5SF C22 C21 DOUB Y N 30 5SF C19 O1 SING N N 31 5SF C19 C20 DOUB Y N 32 5SF O1 C24 SING N N 33 5SF C21 C20 SING Y N 34 5SF C21 O SING N N 35 5SF O C23 SING N N 36 5SF C1 H3 SING N N 37 5SF C2 H4 SING N N 38 5SF C2 H5 SING N N 39 5SF C2 H6 SING N N 40 5SF C3 H9 SING N N 41 5SF C3 H8 SING N N 42 5SF C7 H13 SING N N 43 5SF C10 H14 SING N N 44 5SF C12 H15 SING N N 45 5SF C14 H16 SING N N 46 5SF C15 H17 SING N N 47 5SF C16 H19 SING N N 48 5SF C16 H20 SING N N 49 5SF C16 H18 SING N N 50 5SF C20 H22 SING N N 51 5SF C22 H23 SING N N 52 5SF C24 H28 SING N N 53 5SF C24 H27 SING N N 54 5SF C24 H29 SING N N 55 5SF C18 H21 SING N N 56 5SF C23 H24 SING N N 57 5SF C23 H25 SING N N 58 5SF C23 H26 SING N N 59 5SF C4 H11 SING N N 60 5SF C4 H10 SING N N 61 5SF N H7 SING N N 62 5SF C H SING N N 63 5SF C H2 SING N N 64 5SF C H1 SING N N 65 5SF C6 H12 SING N N 66 # 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 5SF InChI InChI 1.03 "InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3" 5SF InChIKey InChI 1.03 OLAHOMJCDNXHFI-UHFFFAOYSA-N 5SF SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4" 5SF SMILES CACTVS 3.385 "COc1cc(OC)cc(c1)N(CCNC(C)C)c2ccc3ncc(nc3c2)c4cnn(C)c4" 5SF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC" 5SF SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)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 5SF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}'-(3,5-dimethoxyphenyl)-~{N}'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-~{N}-propan-2-yl-ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5SF "Create component" 2015-11-20 EBI 5SF "Initial release" 2016-03-30 RCSB #