data_DWT
# 
_chem_comp.id                                    DWT 
_chem_comp.name                                  "4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H20 F3 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-05 
_chem_comp.pdbx_modified_date                    2018-08-03 
_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                        503.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DWT 
_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        6FNG 
_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 
DWT FBI F1  F 0 1 N N N -109.082 -11.878 50.375 -8.038 -1.033 0.264  FBI DWT 1  
DWT CBH C1  C 0 1 N N N -108.940 -11.782 51.655 -7.142 -0.171 -0.377 CBH DWT 2  
DWT FBJ F2  F 0 1 N N N -107.894 -11.024 51.870 -6.895 -0.637 -1.673 FBJ DWT 3  
DWT FBK F3  F 0 1 N N N -110.017 -11.153 52.166 -7.694 1.112  -0.440 FBK DWT 4  
DWT CBF C2  C 0 1 Y N N -108.764 -13.060 52.246 -5.849 -0.125 0.396  CBF DWT 5  
DWT CBD C3  C 0 1 Y N N -107.971 -14.037 51.617 -4.810 0.670  -0.046 CBD DWT 6  
DWT CBG C4  C 0 1 Y N N -109.340 -13.363 53.481 -5.707 -0.873 1.549  CBG DWT 7  
DWT CBE C5  C 0 1 Y N N -109.137 -14.616 54.063 -4.523 -0.833 2.262  CBE DWT 8  
DWT CBC C6  C 0 1 Y N N -108.362 -15.578 53.418 -3.477 -0.045 1.823  CBC DWT 9  
DWT CBB C7  C 0 1 Y N N -107.747 -15.305 52.195 -3.619 0.713  0.667  CBB DWT 10 
DWT NAZ N1  N 0 1 N N N -107.027 -16.317 51.615 -2.564 1.516  0.221  NAZ DWT 11 
DWT CAY C8  C 0 1 N N N -106.011 -16.130 50.722 -1.289 1.131  0.430  CAY DWT 12 
DWT OBA O1  O 0 1 N N N -105.652 -15.007 50.334 -1.055 0.040  0.912  OBA DWT 13 
DWT CAV C9  C 0 1 Y N N -105.505 -17.287 50.067 -0.176 2.036  0.073  CAV DWT 14 
DWT CAT C10 C 0 1 Y N N -104.555 -17.118 49.056 1.141  1.582  0.135  CAT DWT 15 
DWT CAW C11 C 0 1 Y N N -105.978 -18.592 50.285 -0.440 3.345  -0.332 CAW DWT 16 
DWT CAU C12 C 0 1 Y N N -105.477 -19.668 49.537 0.600  4.188  -0.664 CAU DWT 17 
DWT CAS C13 C 0 1 Y N N -104.517 -19.487 48.540 1.907  3.741  -0.598 CAS DWT 18 
DWT CAX C14 C 0 1 N N N -104.030 -20.590 47.807 3.038  4.667  -0.963 CAX DWT 19 
DWT CAR C15 C 0 1 Y N N -104.043 -18.188 48.321 2.180  2.435  -0.206 CAR DWT 20 
DWT NAC N2  N 0 1 N N N -103.134 -17.989 47.340 3.503  1.987  -0.140 NAC DWT 21 
DWT C6  C16 C 0 1 Y N N -101.800 -17.794 47.503 3.772  0.636  -0.104 C6  DWT 22 
DWT N1  N3  N 0 1 Y N N -101.139 -17.281 46.450 2.817  -0.260 -0.310 N1  DWT 23 
DWT C5  C17 C 0 1 Y N N -101.113 -18.116 48.632 5.122  0.140  0.159  C5  DWT 24 
DWT CAH C18 C 0 1 Y N N -101.390 -18.619 49.848 6.352  0.703  0.410  CAH DWT 25 
DWT NAI N4  N 0 1 Y N N -100.246 -18.695 50.543 7.233  -0.293 0.573  NAI DWT 26 
DWT CAK C19 C 0 1 N N N -100.045 -19.176 51.937 8.659  -0.116 0.859  CAK DWT 27 
DWT NAJ N5  N 0 1 Y N N -99.303  -18.269 49.848 6.590  -1.528 0.430  NAJ DWT 28 
DWT C4  C20 C 0 1 Y N N -99.780  -17.904 48.660 5.315  -1.321 0.179  C4  DWT 29 
DWT N3  N6  N 0 1 Y N N -99.129  -17.396 47.604 4.240  -2.099 -0.045 N3  DWT 30 
DWT C2  C21 C 0 1 Y N N -99.808  -17.094 46.493 3.059  -1.569 -0.279 C2  DWT 31 
DWT CAL C22 C 0 1 Y N N -99.157  -16.519 45.397 1.923  -2.489 -0.523 CAL DWT 32 
DWT CAN C23 C 0 1 Y N N -97.778  -16.342 45.373 2.042  -3.855 -0.245 CAN DWT 33 
DWT CAP C24 C 0 1 Y N N -97.178  -15.732 44.274 0.952  -4.672 -0.490 CAP DWT 34 
DWT CAQ C25 C 0 1 Y N N -97.944  -15.278 43.209 -0.209 -4.117 -0.998 CAQ DWT 35 
DWT NAO N7  N 0 1 Y N N -99.323  -15.433 43.229 -0.291 -2.825 -1.251 NAO DWT 36 
DWT CAM C26 C 0 1 Y N N -99.912  -16.046 44.337 0.717  -2.007 -1.029 CAM DWT 37 
DWT H1  H1  H 0 1 N N N -107.520 -13.810 50.662 -4.923 1.257  -0.946 H1  DWT 38 
DWT H2  H2  H 0 1 N N N -109.945 -12.626 53.988 -6.523 -1.490 1.895  H2  DWT 39 
DWT H3  H3  H 0 1 N N N -109.584 -14.841 55.020 -4.415 -1.418 3.163  H3  DWT 40 
DWT H4  H4  H 0 1 N N N -108.235 -16.550 53.871 -2.553 -0.013 2.380  H4  DWT 41 
DWT H5  H5  H 0 1 N N N -107.262 -17.257 51.863 -2.750 2.350  -0.237 H5  DWT 42 
DWT H6  H6  H 0 1 N N N -104.204 -16.121 48.835 1.352  0.570  0.449  H6  DWT 43 
DWT H7  H7  H 0 1 N N N -106.734 -18.768 51.035 -1.460 3.699  -0.386 H7  DWT 44 
DWT H8  H8  H 0 1 N N N -105.844 -20.664 49.738 0.394  5.201  -0.978 H8  DWT 45 
DWT H9  H9  H 0 1 N N N -103.158 -21.018 48.323 3.368  5.205  -0.074 H9  DWT 46 
DWT H10 H10 H 0 1 N N N -104.818 -21.353 47.725 3.867  4.087  -1.366 H10 DWT 47 
DWT H11 H11 H 0 1 N N N -103.734 -20.259 46.800 2.695  5.381  -1.712 H11 DWT 48 
DWT H12 H12 H 0 1 N N N -103.478 -17.985 46.401 4.231  2.628  -0.120 H12 DWT 49 
DWT H13 H13 H 0 1 N N N -102.367 -18.912 50.204 6.568  1.760  0.466  H13 DWT 50 
DWT H14 H14 H 0 1 N N N -98.982  -19.086 52.207 8.812  -0.084 1.938  H14 DWT 51 
DWT H15 H15 H 0 1 N N N -100.650 -18.568 52.625 9.221  -0.948 0.436  H15 DWT 52 
DWT H16 H16 H 0 1 N N N -100.354 -20.229 52.009 9.005  0.818  0.416  H16 DWT 53 
DWT H17 H17 H 0 1 N N N -97.174  -16.676 46.204 2.961  -4.261 0.151  H17 DWT 54 
DWT H18 H18 H 0 1 N N N -96.105  -15.611 44.250 1.008  -5.731 -0.287 H18 DWT 55 
DWT H19 H19 H 0 1 N N N -97.466  -14.804 42.364 -1.060 -4.752 -1.195 H19 DWT 56 
DWT H20 H20 H 0 1 N N N -100.986 -16.154 44.368 0.612  -0.955 -1.248 H20 DWT 57 
# 
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 
DWT CAQ NAO DOUB Y N 1  
DWT CAQ CAP SING Y N 2  
DWT NAO CAM SING Y N 3  
DWT CAP CAN DOUB Y N 4  
DWT CAM CAL DOUB Y N 5  
DWT CAN CAL SING Y N 6  
DWT CAL C2  SING N N 7  
DWT N1  C2  SING Y N 8  
DWT N1  C6  DOUB Y N 9  
DWT C2  N3  DOUB Y N 10 
DWT NAC C6  SING N N 11 
DWT NAC CAR SING N N 12 
DWT C6  C5  SING Y N 13 
DWT N3  C4  SING Y N 14 
DWT CAX CAS SING N N 15 
DWT CAR CAS DOUB Y N 16 
DWT CAR CAT SING Y N 17 
DWT CAS CAU SING Y N 18 
DWT C5  C4  SING Y N 19 
DWT C5  CAH DOUB Y N 20 
DWT C4  NAJ DOUB Y N 21 
DWT CAT CAV DOUB Y N 22 
DWT CAU CAW DOUB Y N 23 
DWT NAJ NAI SING Y N 24 
DWT CAH NAI SING Y N 25 
DWT CAV CAW SING Y N 26 
DWT CAV CAY SING N N 27 
DWT OBA CAY DOUB N N 28 
DWT FBI CBH SING N N 29 
DWT NAI CAK SING N N 30 
DWT CAY NAZ SING N N 31 
DWT NAZ CBB SING N N 32 
DWT CBD CBB DOUB Y N 33 
DWT CBD CBF SING Y N 34 
DWT CBH FBJ SING N N 35 
DWT CBH FBK SING N N 36 
DWT CBH CBF SING N N 37 
DWT CBB CBC SING Y N 38 
DWT CBF CBG DOUB Y N 39 
DWT CBC CBE DOUB Y N 40 
DWT CBG CBE SING Y N 41 
DWT CBD H1  SING N N 42 
DWT CBG H2  SING N N 43 
DWT CBE H3  SING N N 44 
DWT CBC H4  SING N N 45 
DWT NAZ H5  SING N N 46 
DWT CAT H6  SING N N 47 
DWT CAW H7  SING N N 48 
DWT CAU H8  SING N N 49 
DWT CAX H9  SING N N 50 
DWT CAX H10 SING N N 51 
DWT CAX H11 SING N N 52 
DWT NAC H12 SING N N 53 
DWT CAH H13 SING N N 54 
DWT CAK H14 SING N N 55 
DWT CAK H15 SING N N 56 
DWT CAK H16 SING N N 57 
DWT CAN H17 SING N N 58 
DWT CAP H18 SING N N 59 
DWT CAQ H19 SING N N 60 
DWT CAM H20 SING N N 61 
# 
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 
DWT InChI            InChI                1.03  "InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)31-19-7-3-6-18(12-19)26(27,28)29)11-21(15)32-23-20-14-36(2)35-24(20)34-22(33-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,31,37)(H,32,33,34,35)" 
DWT InChIKey         InChI                1.03  MWKSRKSEWLRPBL-UHFFFAOYSA-N                                                                                                                                                        
DWT SMILES_CANONICAL CACTVS               3.385 "Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5"                                                                                                                   
DWT SMILES           CACTVS               3.385 "Cn1cc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc2n1)c5cccnc5"                                                                                                                   
DWT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F"                                                                                                                   
DWT SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)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 
DWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DWT "Create component" 2018-02-05 EBI  
DWT "Initial release"  2018-08-08 RCSB 
# 
