data_1RU
# 
_chem_comp.id                                    1RU 
_chem_comp.name                                  "7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Cl2 F N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-10 
_chem_comp.pdbx_modified_date                    2014-04-25 
_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                        490.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1RU 
_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        4KNB 
_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 
1RU F12 F12 F  0 1 N N N 11.371 -1.807 22.392 7.082  2.277  0.076  F12 1RU 1  
1RU C5  C5  C  0 1 Y N N 10.149 -1.504 21.970 6.480  1.108  0.385  C5  1RU 2  
1RU C6  C6  C  0 1 Y N N 9.650  -0.218 22.105 7.244  0.004  0.723  C6  1RU 3  
1RU C4  C4  C  0 1 Y N N 8.371  0.077  21.653 6.627  -1.192 1.038  C4  1RU 4  
1RU C2  C2  C  0 1 Y N N 7.593  -0.913 21.066 5.247  -1.288 1.015  C2  1RU 5  
1RU CL2 CL2 CL 0 0 N N N 6.019  -0.508 20.516 4.474  -2.791 1.411  CL2 1RU 6  
1RU C3  C3  C  0 1 Y N N 9.371  -2.493 21.392 5.098  1.014  0.367  C3  1RU 7  
1RU CL1 CL1 CL 0 0 N N N 10.053 -4.064 21.268 4.139  2.398  -0.058 CL1 1RU 8  
1RU C1  C1  C  0 1 Y N N 8.082  -2.213 20.936 4.483  -0.185 0.677  C1  1RU 9  
1RU C7  C7  C  0 1 N N R 7.238  -3.303 20.286 2.980  -0.290 0.652  C7  1RU 10 
1RU C8  C8  C  0 1 N N N 7.772  -3.538 18.868 2.399  0.410  1.883  C8  1RU 11 
1RU O9  O9  O  0 1 N N N 7.265  -4.522 21.050 2.478  0.334  -0.532 O9  1RU 12 
1RU C13 C13 C  0 1 Y N N 6.623  -4.764 22.249 1.322  -0.163 -1.050 C13 1RU 13 
1RU C18 C18 C  0 1 Y N N 5.690  -3.899 22.825 0.090  0.345  -0.649 C18 1RU 14 
1RU O19 O19 O  0 1 Y N N 5.279  -2.820 22.406 -0.298 1.302  0.212  O19 1RU 15 
1RU C20 C20 C  0 1 Y N N 4.437  -2.342 23.169 -1.640 1.412  0.242  C20 1RU 16 
1RU C21 C21 C  0 1 Y N N 4.252  -3.143 24.282 -2.195 0.521  -0.608 C21 1RU 17 
1RU C17 C17 C  0 1 Y N N 5.080  -4.197 24.024 -1.072 -0.209 -1.221 C17 1RU 18 
1RU C16 C16 C  0 1 Y N N 5.357  -5.353 24.715 -0.956 -1.230 -2.155 C16 1RU 19 
1RU N15 N15 N  0 1 Y N N 6.280  -6.227 24.162 0.233  -1.680 -2.505 N15 1RU 20 
1RU C14 C14 C  0 1 Y N N 6.909  -5.942 22.944 1.352  -1.184 -1.995 C14 1RU 21 
1RU N22 N22 N  0 1 N N N 7.841  -6.865 22.429 2.580  -1.697 -2.409 N22 1RU 22 
1RU C23 C23 C  0 1 Y N N 3.379  -2.864 25.467 -3.643 0.319  -0.871 C23 1RU 23 
1RU C27 C27 C  0 1 Y N N 3.351  -3.454 26.711 -4.617 0.156  0.069  C27 1RU 24 
1RU N26 N26 N  0 1 Y N N 2.382  -2.842 27.426 -5.790 0.003  -0.582 N26 1RU 25 
1RU N25 N25 N  0 1 Y N N 1.828  -1.933 26.740 -5.539 0.072  -1.957 N25 1RU 26 
1RU C24 C24 C  0 1 Y N N 2.398  -1.903 25.522 -4.259 0.267  -2.136 C24 1RU 27 
1RU C28 C28 C  0 1 N N N 2.009  -3.165 28.824 -7.100 -0.200 0.044  C28 1RU 28 
1RU C33 C33 C  0 1 N N N 2.655  -2.174 29.809 -6.935 -1.036 1.316  C33 1RU 29 
1RU C32 C32 C  0 1 N N N 2.183  -2.421 31.253 -8.296 -1.194 1.997  C32 1RU 30 
1RU N31 N31 N  0 1 N N N 0.714  -2.400 31.339 -8.836 0.131  2.327  N31 1RU 31 
1RU C30 C30 C  0 1 N N N 0.053  -3.367 30.451 -9.047 0.936  1.117  C30 1RU 32 
1RU C29 C29 C  0 1 N N N 0.473  -3.120 28.996 -7.708 1.156  0.409  C29 1RU 33 
1RU H1  H1  H  0 1 N N N 10.254 0.552  22.561 8.321  0.077  0.741  H1  1RU 34 
1RU H2  H2  H  0 1 N N N 7.980  1.078  21.758 7.223  -2.053 1.303  H2  1RU 35 
1RU H3  H3  H  0 1 N N N 6.202  -2.940 20.209 2.688  -1.340 0.660  H3  1RU 36 
1RU H4  H4  H  0 1 N N N 7.177  -4.323 18.377 1.312  0.335  1.864  H4  1RU 37 
1RU H5  H5  H  0 1 N N N 7.698  -2.606 18.289 2.781  -0.065 2.786  H5  1RU 38 
1RU H6  H6  H  0 1 N N N 8.824  -3.854 18.920 2.690  1.461  1.874  H6  1RU 39 
1RU H7  H7  H  0 1 N N N 3.911  -1.416 22.991 -2.190 2.110  0.855  H7  1RU 40 
1RU H8  H8  H  0 1 N N N 4.873  -5.572 25.655 -1.844 -1.658 -2.596 H8  1RU 41 
1RU H9  H9  H  0 1 N N N 7.921  -7.642 23.053 3.404  -1.342 -2.040 H9  1RU 42 
1RU H10 H10 H  0 1 N N N 7.531  -7.187 21.534 2.611  -2.409 -3.068 H10 1RU 43 
1RU H11 H11 H  0 1 N N N 3.987  -4.258 27.052 -4.476 0.151  1.140  H11 1RU 44 
1RU H12 H12 H  0 1 N N N 2.129  -1.233 24.719 -3.760 0.367  -3.089 H12 1RU 45 
1RU H13 H13 H  0 1 N N N 2.358  -4.179 29.068 -7.759 -0.719 -0.652 H13 1RU 46 
1RU H14 H14 H  0 1 N N N 3.748  -2.289 29.766 -6.542 -2.020 1.056  H14 1RU 47 
1RU H15 H15 H  0 1 N N N 2.383  -1.150 29.515 -6.245 -0.535 1.994  H15 1RU 48 
1RU H16 H16 H  0 1 N N N 2.549  -3.403 31.588 -8.982 -1.708 1.323  H16 1RU 49 
1RU H17 H17 H  0 1 N N N 2.593  -1.635 31.905 -8.180 -1.777 2.910  H17 1RU 50 
1RU H18 H18 H  0 1 N N N 0.397  -1.483 31.098 -8.237 0.613  2.981  H18 1RU 51 
1RU H20 H20 H  0 1 N N N -1.038 -3.255 30.539 -9.729 0.412  0.447  H20 1RU 52 
1RU H21 H21 H  0 1 N N N 0.342  -4.387 30.745 -9.476 1.899  1.391  H21 1RU 53 
1RU H22 H22 H  0 1 N N N 0.109  -2.130 28.684 -7.030 1.692  1.074  H22 1RU 54 
1RU H23 H23 H  0 1 N N N 0.021  -3.894 28.359 -7.867 1.740  -0.497 H23 1RU 55 
# 
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 
1RU C8  C7  SING N N 1  
1RU C7  C1  SING N N 2  
1RU C7  O9  SING N N 3  
1RU CL2 C2  SING N N 4  
1RU C1  C2  DOUB Y N 5  
1RU C1  C3  SING Y N 6  
1RU O9  C13 SING N N 7  
1RU C2  C4  SING Y N 8  
1RU CL1 C3  SING N N 9  
1RU C3  C5  DOUB Y N 10 
1RU C4  C6  DOUB Y N 11 
1RU C5  C6  SING Y N 12 
1RU C5  F12 SING N N 13 
1RU C13 C18 DOUB Y N 14 
1RU C13 C14 SING Y N 15 
1RU O19 C18 SING Y N 16 
1RU O19 C20 SING Y N 17 
1RU N22 C14 SING N N 18 
1RU C18 C17 SING Y N 19 
1RU C14 N15 DOUB Y N 20 
1RU C20 C21 DOUB Y N 21 
1RU C17 C21 SING Y N 22 
1RU C17 C16 DOUB Y N 23 
1RU N15 C16 SING Y N 24 
1RU C21 C23 SING N N 25 
1RU C23 C24 SING Y N 26 
1RU C23 C27 DOUB Y N 27 
1RU C24 N25 DOUB Y N 28 
1RU C27 N26 SING Y N 29 
1RU N25 N26 SING Y N 30 
1RU N26 C28 SING N N 31 
1RU C28 C29 SING N N 32 
1RU C28 C33 SING N N 33 
1RU C29 C30 SING N N 34 
1RU C33 C32 SING N N 35 
1RU C30 N31 SING N N 36 
1RU C32 N31 SING N N 37 
1RU C6  H1  SING N N 38 
1RU C4  H2  SING N N 39 
1RU C7  H3  SING N N 40 
1RU C8  H4  SING N N 41 
1RU C8  H5  SING N N 42 
1RU C8  H6  SING N N 43 
1RU C20 H7  SING N N 44 
1RU C16 H8  SING N N 45 
1RU N22 H9  SING N N 46 
1RU N22 H10 SING N N 47 
1RU C27 H11 SING N N 48 
1RU C24 H12 SING N N 49 
1RU C28 H13 SING N N 50 
1RU C33 H14 SING N N 51 
1RU C33 H15 SING N N 52 
1RU C32 H16 SING N N 53 
1RU C32 H17 SING N N 54 
1RU N31 H18 SING N N 55 
1RU C30 H20 SING N N 56 
1RU C30 H21 SING N N 57 
1RU C29 H22 SING N N 58 
1RU C29 H23 SING N N 59 
# 
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 
1RU SMILES           ACDLabs              12.01 "Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C"                                                                                                                            
1RU InChI            InChI                1.03  "InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1" 
1RU InChIKey         InChI                1.03  RFKWZWJQRQCLJF-GFCCVEGCSA-N                                                                                                                                                          
1RU SMILES_CANONICAL CACTVS               3.370 "C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl"                                                                                                                       
1RU SMILES           CACTVS               3.370 "C[CH](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl"                                                                                                                         
1RU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5"                                                                                                                      
1RU SMILES           "OpenEye OEToolkits" 1.7.6 "CC(c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5"                                                                                                                          
# 
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 
1RU "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine"     
1RU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[(1R)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-3-(1-piperidin-4-ylpyrazol-4-yl)furo[3,2-c]pyridin-6-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1RU "Create component" 2013-05-10 RCSB 
1RU "Initial release"  2014-04-30 RCSB 
# 
