data_RXZ # _chem_comp.id RXZ _chem_comp.name SPHINX31 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-26 _chem_comp.pdbx_modified_date 2017-05-05 _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 507.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RXZ _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 5MY8 _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 RXZ C4 C1 C 0 1 N N N 12.186 48.468 28.522 -4.736 0.102 1.091 C4 RXZ 1 RXZ C5 C2 C 0 1 Y N N 12.118 47.812 29.878 -5.770 0.551 0.091 C5 RXZ 2 RXZ C6 C3 C 0 1 Y N N 12.891 48.268 30.928 -5.882 -0.109 -1.118 C6 RXZ 3 RXZ N1 N1 N 0 1 N N N 10.981 49.231 28.177 -3.521 0.914 0.938 N1 RXZ 4 RXZ C7 C4 C 0 1 Y N N 12.716 47.700 32.176 -6.837 0.312 -2.031 C7 RXZ 5 RXZ C8 C5 C 0 1 Y N N 11.804 46.698 32.344 -7.647 1.385 -1.691 C8 RXZ 6 RXZ N2 N2 N 0 1 Y N N 11.219 46.824 30.019 -6.561 1.565 0.382 N2 RXZ 7 RXZ C9 C6 C 0 1 Y N N 11.078 46.289 31.245 -7.477 1.995 -0.463 C9 RXZ 8 RXZ C10 C7 C 0 1 Y N N 8.685 52.628 27.188 0.428 2.115 0.445 C10 RXZ 9 RXZ C11 C8 C 0 1 Y N N 7.384 52.255 26.904 0.349 3.499 0.490 C11 RXZ 10 RXZ C12 C9 C 0 1 Y N N 6.449 53.214 26.588 1.493 4.262 0.347 C12 RXZ 11 RXZ N3 N3 N 0 1 N N N 10.389 54.250 27.492 1.752 0.100 0.211 N3 RXZ 12 RXZ C13 C10 C 0 1 Y N N 6.783 54.558 26.545 2.718 3.649 0.157 C13 RXZ 13 RXZ C14 C11 C 0 1 Y N N 8.087 54.946 26.842 2.806 2.270 0.110 C14 RXZ 14 RXZ C15 C12 C 0 1 Y N N 9.044 53.983 27.164 1.665 1.497 0.259 C15 RXZ 15 RXZ N4 N4 N 0 1 Y N N 16.786 51.037 29.570 0.274 -7.568 0.957 N4 RXZ 16 RXZ F2 F1 F 0 1 N N N 6.076 56.775 26.475 3.623 5.842 0.082 F2 RXZ 17 RXZ C26 C13 C 0 1 N N N 5.763 55.568 26.137 3.961 4.487 0.001 C26 RXZ 18 RXZ F F2 F 0 1 N N N 4.569 55.318 26.622 4.868 4.171 1.018 F RXZ 19 RXZ F1 F3 F 0 1 N N N 5.557 55.589 24.835 4.546 4.226 -1.243 F1 RXZ 20 RXZ C16 C14 C 0 1 N N N 11.066 55.404 27.437 2.646 -0.492 -0.605 C16 RXZ 21 RXZ O1 O1 O 0 1 N N N 10.553 56.485 27.187 3.432 0.186 -1.241 O1 RXZ 22 RXZ C17 C15 C 0 1 Y N N 12.475 55.288 27.702 2.671 -1.953 -0.729 C17 RXZ 23 RXZ O O2 O 0 1 Y N N 13.029 54.071 28.036 1.858 -2.816 -0.084 O RXZ 24 RXZ C20 C16 C 0 1 Y N N 14.367 54.299 28.227 2.170 -4.074 -0.442 C20 RXZ 25 RXZ C21 C17 C 0 1 Y N N 15.206 53.160 28.636 1.505 -5.298 0.049 C21 RXZ 26 RXZ C25 C18 C 0 1 Y N N 14.662 51.891 28.829 0.451 -5.227 0.968 C25 RXZ 27 RXZ C24 C19 C 0 1 Y N N 15.484 50.878 29.296 -0.140 -6.396 1.399 C24 RXZ 28 RXZ C23 C20 C 0 1 Y N N 17.297 52.261 29.367 1.263 -7.681 0.092 C23 RXZ 29 RXZ C22 C21 C 0 1 Y N N 16.559 53.336 28.912 1.912 -6.564 -0.392 C22 RXZ 30 RXZ C19 C22 C 0 1 Y N N 14.633 55.615 28.026 3.202 -4.031 -1.334 C19 RXZ 31 RXZ C18 C23 C 0 1 Y N N 13.432 56.236 27.698 3.523 -2.683 -1.527 C18 RXZ 32 RXZ N N5 N 0 1 N N N 9.652 51.692 27.524 -0.728 1.341 0.590 N RXZ 33 RXZ C1 C24 C 0 1 N N N 9.460 51.062 28.831 -1.370 1.592 1.889 C1 RXZ 34 RXZ C2 C25 C 0 1 N N N 9.961 50.689 26.496 -1.667 1.585 -0.513 C2 RXZ 35 RXZ C3 C26 C 0 1 N N N 11.176 49.897 26.883 -2.880 0.664 -0.360 C3 RXZ 36 RXZ C C27 C 0 1 N N N 10.687 50.266 29.208 -2.582 0.671 2.042 C RXZ 37 RXZ H1 H1 H 0 1 N N N 12.330 47.684 27.764 -5.129 0.223 2.100 H1 RXZ 38 RXZ H2 H2 H 0 1 N N N 13.047 49.153 28.510 -4.495 -0.947 0.918 H2 RXZ 39 RXZ H3 H3 H 0 1 N N N 13.618 49.053 30.777 -5.234 -0.941 -1.350 H3 RXZ 40 RXZ H5 H5 H 0 1 N N N 13.299 48.048 33.016 -6.948 -0.184 -2.984 H5 RXZ 41 RXZ H6 H6 H 0 1 N N N 11.655 46.239 33.310 -8.401 1.740 -2.378 H6 RXZ 42 RXZ H7 H7 H 0 1 N N N 10.357 45.496 31.376 -8.106 2.829 -0.190 H7 RXZ 43 RXZ H8 H8 H 0 1 N N N 7.102 51.213 26.930 -0.606 3.981 0.638 H8 RXZ 44 RXZ H9 H9 H 0 1 N N N 5.435 52.913 26.369 1.430 5.339 0.382 H9 RXZ 45 RXZ H10 H10 H 0 1 N N N 10.914 53.462 27.813 1.169 -0.441 0.766 H10 RXZ 46 RXZ H11 H11 H 0 1 N N N 8.357 55.991 26.823 3.765 1.795 -0.038 H11 RXZ 47 RXZ H12 H12 H 0 1 N N N 13.620 51.701 28.619 0.107 -4.270 1.334 H12 RXZ 48 RXZ H13 H13 H 0 1 N N N 15.049 49.901 29.448 -0.955 -6.351 2.108 H13 RXZ 49 RXZ H14 H14 H 0 1 N N N 18.346 52.414 29.571 1.569 -8.661 -0.243 H14 RXZ 50 RXZ H15 H15 H 0 1 N N N 17.025 54.300 28.772 2.720 -6.664 -1.101 H15 RXZ 51 RXZ H16 H16 H 0 1 N N N 15.599 56.092 28.106 3.678 -4.878 -1.805 H16 RXZ 52 RXZ H17 H17 H 0 1 N N N 13.293 57.285 27.480 4.293 -2.290 -2.175 H17 RXZ 53 RXZ H18 H18 H 0 1 N N N 9.284 51.841 29.588 -0.658 1.393 2.690 H18 RXZ 54 RXZ H19 H19 H 0 1 N N N 8.590 50.390 28.787 -1.694 2.632 1.939 H19 RXZ 55 RXZ H20 H20 H 0 1 N N N 10.150 51.198 25.539 -1.995 2.624 -0.490 H20 RXZ 56 RXZ H21 H21 H 0 1 N N N 9.105 50.008 26.386 -1.173 1.380 -1.463 H21 RXZ 57 RXZ H22 H22 H 0 1 N N N 11.370 49.136 26.113 -2.556 -0.376 -0.411 H22 RXZ 58 RXZ H23 H23 H 0 1 N N N 12.039 50.575 26.954 -3.591 0.863 -1.162 H23 RXZ 59 RXZ H24 H24 H 0 1 N N N 10.514 49.773 30.176 -3.077 0.876 2.991 H24 RXZ 60 RXZ H25 H25 H 0 1 N N N 11.547 50.947 29.292 -2.255 -0.368 2.018 H25 RXZ 61 # 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 RXZ F1 C26 SING N N 1 RXZ C26 F2 SING N N 2 RXZ C26 C13 SING N N 3 RXZ C26 F SING N N 4 RXZ C2 C3 SING N N 5 RXZ C2 N SING N N 6 RXZ C13 C12 DOUB Y N 7 RXZ C13 C14 SING Y N 8 RXZ C12 C11 SING Y N 9 RXZ C14 C15 DOUB Y N 10 RXZ C3 N1 SING N N 11 RXZ C11 C10 DOUB Y N 12 RXZ C15 C10 SING Y N 13 RXZ C15 N3 SING N N 14 RXZ O1 C16 DOUB N N 15 RXZ C10 N SING N N 16 RXZ C16 N3 SING N N 17 RXZ C16 C17 SING N N 18 RXZ N C1 SING N N 19 RXZ C18 C17 DOUB Y N 20 RXZ C18 C19 SING Y N 21 RXZ C17 O SING Y N 22 RXZ C19 C20 DOUB Y N 23 RXZ O C20 SING Y N 24 RXZ N1 C4 SING N N 25 RXZ N1 C SING N N 26 RXZ C20 C21 SING N N 27 RXZ C4 C5 SING N N 28 RXZ C21 C25 DOUB Y N 29 RXZ C21 C22 SING Y N 30 RXZ C25 C24 SING Y N 31 RXZ C1 C SING N N 32 RXZ C22 C23 DOUB Y N 33 RXZ C24 N4 DOUB Y N 34 RXZ C23 N4 SING Y N 35 RXZ C5 N2 DOUB Y N 36 RXZ C5 C6 SING Y N 37 RXZ N2 C9 SING Y N 38 RXZ C6 C7 DOUB Y N 39 RXZ C9 C8 DOUB Y N 40 RXZ C7 C8 SING Y N 41 RXZ C4 H1 SING N N 42 RXZ C4 H2 SING N N 43 RXZ C6 H3 SING N N 44 RXZ C7 H5 SING N N 45 RXZ C8 H6 SING N N 46 RXZ C9 H7 SING N N 47 RXZ C11 H8 SING N N 48 RXZ C12 H9 SING N N 49 RXZ N3 H10 SING N N 50 RXZ C14 H11 SING N N 51 RXZ C25 H12 SING N N 52 RXZ C24 H13 SING N N 53 RXZ C23 H14 SING N N 54 RXZ C22 H15 SING N N 55 RXZ C19 H16 SING N N 56 RXZ C18 H17 SING N N 57 RXZ C1 H18 SING N N 58 RXZ C1 H19 SING N N 59 RXZ C2 H20 SING N N 60 RXZ C2 H21 SING N N 61 RXZ C3 H22 SING N N 62 RXZ C3 H23 SING N N 63 RXZ C H24 SING N N 64 RXZ C H25 SING N N 65 # 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 RXZ InChI InChI 1.03 "InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)" RXZ InChIKey InChI 1.03 VURLRACCOCGFDB-UHFFFAOYSA-N RXZ SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1" RXZ SMILES CACTVS 3.385 "FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1" RXZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CN2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C(F)(F)F" RXZ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccnc(c1)CN2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(o4)c5ccncc5)C(F)(F)F" # 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 RXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-pyridin-4-yl-~{N}-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RXZ "Create component" 2017-01-26 EBI RXZ "Other modification" 2017-01-26 EBI RXZ "Initial release" 2017-05-10 RCSB #