data_90E
# 
_chem_comp.id                                    90E 
_chem_comp.name                                  "2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Cl F2 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-31 
_chem_comp.pdbx_modified_date                    2017-06-02 
_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                        505.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     90E 
_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        5NK4 
_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 
90E FAX F1  F  0 1 N N N -81.152 -7.843  3.917  5.116  -1.739 -1.507 FAX 90E 1  
90E CAW C1  C  0 1 N N N -80.340 -8.820  3.573  6.250  -1.583 -0.703 CAW 90E 2  
90E FAY F2  F  0 1 N N N -79.938 -9.363  4.789  7.123  -0.668 -1.301 FAY 90E 3  
90E CAV C2  C  0 1 N N N -79.169 -8.337  2.771  6.955  -2.933 -0.546 CAV 90E 4  
90E NAU N1  N  0 1 N N N -78.259 -9.445  2.423  8.134  -2.774 0.314  NAU 90E 5  
90E CAT C3  C  0 1 N N N -78.866 -10.787 2.531  7.753  -2.324 1.659  CAT 90E 6  
90E CAS C4  C  0 1 N N N -80.289 -10.815 1.998  7.073  -0.956 1.568  CAS 90E 7  
90E CAR C5  C  0 1 N N R -81.161 -9.760  2.706  5.833  -1.066 0.676  CAR 90E 8  
90E NAQ N2  N  0 1 N N N -82.165 -10.276 3.645  5.210  0.253  0.538  NAQ 90E 9  
90E CAP C6  C  0 1 N N N -82.222 -11.467 4.262  3.897  0.352  0.254  CAP 90E 10 
90E OAZ O1  O  0 1 N N N -81.451 -12.419 4.139  3.228  -0.654 0.112  OAZ 90E 11 
90E CAO C7  C  0 1 Y N N -83.253 -11.497 5.181  3.269  1.683  0.115  CAO 90E 12 
90E CBA C8  C  0 1 Y N N -84.585 -11.421 4.791  1.908  1.788  -0.174 CBA 90E 13 
90E CAN C9  C  0 1 Y N N -82.901 -11.542 6.520  4.034  2.839  0.278  CAN 90E 14 
90E CAM C10 C  0 1 Y N N -83.889 -11.540 7.488  3.446  4.081  0.148  CAM 90E 15 
90E CAL C11 C  0 1 Y N N -85.218 -11.480 7.097  2.099  4.185  -0.144 CAL 90E 16 
90E CAK C12 C  0 1 Y N N -85.594 -11.438 5.752  1.327  3.040  -0.303 CAK 90E 17 
90E NAJ N3  N  0 1 N N N -86.866 -11.367 5.305  -0.037 3.151  -0.591 NAJ 90E 18 
90E CAI C13 C  0 1 Y N N -87.943 -11.881 5.935  -0.904 2.141  -0.228 CAI 90E 19 
90E SBB S1  S  0 1 Y N N -88.023 -12.708 7.355  -2.556 2.072  -0.660 SBB 90E 20 
90E NAH N4  N  0 1 Y N N -89.195 -11.786 5.460  -0.576 1.105  0.489  NAH 90E 21 
90E CAG C14 C  0 1 Y N N -90.129 -12.376 6.250  -1.517 0.233  0.748  CAG 90E 22 
90E CAF C15 C  0 1 Y N N -89.618 -12.947 7.358  -2.734 0.551  0.211  CAF 90E 23 
90E CAE C16 C  0 1 N N N -90.233 -13.609 8.356  -3.961 -0.233 0.333  CAE 90E 24 
90E OBC O2  O  0 1 N N N -89.577 -13.912 9.354  -3.958 -1.274 0.965  OBC 90E 25 
90E NAD N5  N  0 1 N N N -91.551 -13.911 8.226  -5.096 0.196  -0.253 NAD 90E 26 
90E CAC C17 C  0 1 Y N N -92.174 -14.542 9.254  -6.296 -0.491 -0.040 CAC 90E 27 
90E CAB C18 C  0 1 Y N N -92.262 -15.935 9.293  -6.360 -1.863 -0.249 CAB 90E 28 
90E CLA CL1 CL 0 0 N N N -91.587 -16.934 8.059  -4.950 -2.729 -0.775 CLA 90E 29 
90E CBH C19 C  0 1 Y N N -92.916 -16.552 10.355 -7.548 -2.538 -0.038 CBH 90E 30 
90E CBG C20 C  0 1 Y N N -93.478 -15.790 11.374 -8.671 -1.849 0.381  CBG 90E 31 
90E CBF C21 C  0 1 Y N N -93.394 -14.402 11.329 -8.610 -0.483 0.589  CBF 90E 32 
90E CBD C22 C  0 1 Y N N -92.747 -13.774 10.269 -7.425 0.197  0.386  CBD 90E 33 
90E CBE C23 C  0 1 N N N -92.684 -12.386 10.249 -7.359 1.684  0.620  CBE 90E 34 
90E H1  H1  H  0 1 N N N -78.615 -7.591  3.360  6.269  -3.650 -0.094 H1  90E 35 
90E H2  H2  H  0 1 N N N -79.537 -7.872  1.844  7.266  -3.296 -1.526 H2  90E 36 
90E H3  H3  H  0 1 N N N -77.471 -9.407  3.037  8.803  -2.143 -0.102 H3  90E 37 
90E H5  H5  H  0 1 N N N -78.878 -11.087 3.589  7.064  -3.044 2.101  H5  90E 38 
90E H6  H6  H  0 1 N N N -78.257 -11.499 1.955  8.644  -2.246 2.282  H6  90E 39 
90E H7  H7  H  0 1 N N N -80.274 -10.604 0.918  6.776  -0.630 2.565  H7  90E 40 
90E H8  H8  H  0 1 N N N -80.719 -11.813 2.171  7.766  -0.233 1.139  H8  90E 41 
90E H9  H9  H  0 1 N N N -81.668 -9.163  1.933  5.122  -1.760 1.124  H9  90E 42 
90E H10 H10 H  0 1 N N N -82.915 -9.649  3.855  5.744  1.055  0.652  H10 90E 43 
90E H11 H11 H  0 1 N N N -84.838 -11.349 3.744  1.310  0.897  -0.297 H11 90E 44 
90E H12 H12 H  0 1 N N N -81.860 -11.578 6.807  5.087  2.762  0.506  H12 90E 45 
90E H13 H13 H  0 1 N N N -83.629 -11.585 8.535  4.040  4.973  0.274  H13 90E 46 
90E H14 H14 H  0 1 N N N -85.986 -11.465 7.856  1.643  5.159  -0.243 H14 90E 47 
90E H15 H15 H  0 1 N N N -87.023 -10.896 4.437  -0.374 3.938  -1.048 H15 90E 48 
90E H16 H16 H  0 1 N N N -91.182 -12.386 6.012  -1.347 -0.659 1.333  H16 90E 49 
90E H17 H17 H  0 1 N N N -92.051 -13.674 7.393  -5.081 0.981  -0.823 H17 90E 50 
90E H18 H18 H  0 1 N N N -92.988 -17.629 10.388 -7.598 -3.605 -0.201 H18 90E 51 
90E H19 H19 H  0 1 N N N -93.979 -16.275 12.199 -9.598 -2.379 0.545  H19 90E 52 
90E H20 H20 H  0 1 N N N -93.832 -13.810 12.119 -9.490 0.052  0.916  H20 90E 53 
90E H21 H21 H  0 1 N N N -93.560 -11.986 9.717  -7.612 2.208  -0.301 H21 90E 54 
90E H22 H22 H  0 1 N N N -92.676 -12.005 11.281 -8.067 1.960  1.401  H22 90E 55 
90E H23 H23 H  0 1 N N N -91.766 -12.068 9.734  -6.351 1.958  0.930  H23 90E 56 
# 
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 
90E CAS CAT SING N N 1  
90E CAS CAR SING N N 2  
90E NAU CAT SING N N 3  
90E NAU CAV SING N N 4  
90E CAR CAW SING N N 5  
90E CAR NAQ SING N N 6  
90E CAV CAW SING N N 7  
90E CAW FAX SING N N 8  
90E CAW FAY SING N N 9  
90E NAQ CAP SING N N 10 
90E OAZ CAP DOUB N N 11 
90E CAP CAO SING N N 12 
90E CBA CAO DOUB Y N 13 
90E CBA CAK SING Y N 14 
90E CAO CAN SING Y N 15 
90E NAJ CAK SING N N 16 
90E NAJ CAI SING N N 17 
90E NAH CAI DOUB Y N 18 
90E NAH CAG SING Y N 19 
90E CAK CAL DOUB Y N 20 
90E CAI SBB SING Y N 21 
90E CAG CAF DOUB Y N 22 
90E CAN CAM DOUB Y N 23 
90E CAL CAM SING Y N 24 
90E SBB CAF SING Y N 25 
90E CAF CAE SING N N 26 
90E CLA CAB SING N N 27 
90E NAD CAE SING N N 28 
90E NAD CAC SING N N 29 
90E CAE OBC DOUB N N 30 
90E CAC CAB DOUB Y N 31 
90E CAC CBD SING Y N 32 
90E CAB CBH SING Y N 33 
90E CBE CBD SING N N 34 
90E CBD CBF DOUB Y N 35 
90E CBH CBG DOUB Y N 36 
90E CBF CBG SING Y N 37 
90E CAV H1  SING N N 38 
90E CAV H2  SING N N 39 
90E NAU H3  SING N N 40 
90E CAT H5  SING N N 41 
90E CAT H6  SING N N 42 
90E CAS H7  SING N N 43 
90E CAS H8  SING N N 44 
90E CAR H9  SING N N 45 
90E NAQ H10 SING N N 46 
90E CBA H11 SING N N 47 
90E CAN H12 SING N N 48 
90E CAM H13 SING N N 49 
90E CAL H14 SING N N 50 
90E NAJ H15 SING N N 51 
90E CAG H16 SING N N 52 
90E NAD H17 SING N N 53 
90E CBH H18 SING N N 54 
90E CBG H19 SING N N 55 
90E CBF H20 SING N N 56 
90E CBE H21 SING N N 57 
90E CBE H22 SING N N 58 
90E CBE 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 
90E InChI            InChI                1.03  "InChI=1S/C23H22ClF2N5O2S/c1-13-4-2-7-16(24)19(13)31-21(33)17-11-28-22(34-17)29-15-6-3-5-14(10-15)20(32)30-18-8-9-27-12-23(18,25)26/h2-7,10-11,18,27H,8-9,12H2,1H3,(H,28,29)(H,30,32)(H,31,33)/t18-/m1/s1" 
90E InChIKey         InChI                1.03  HZPGXKUXZFAZJJ-GOSISDBHSA-N                                                                                                                                                                                
90E SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)nc2"                                                                                                                                           
90E SMILES           CACTVS               3.385 "Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CCNCC4(F)F)nc2"                                                                                                                                             
90E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)N[C@@H]4CCNCC4(F)F)Cl"                                                                                                                                           
90E SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4(F)F)Cl"                                                                                                                                                
# 
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 
90E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-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 
90E "Create component" 2017-03-31 EBI  
90E "Initial release"  2017-06-07 RCSB 
# 
