data_J8A
# 
_chem_comp.id                                    J8A 
_chem_comp.name                                  "3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 F3 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-22 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        580.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J8A 
_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        6EGA 
_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 
J8A CAF C1  C 0 1 Y N N 0.502   25.926 26.206 -0.817  4.882  0.459  CAF J8A 1  
J8A CAG C2  C 0 1 Y N N 1.391   26.793 25.576 0.231   4.034  0.162  CAG J8A 2  
J8A CAH C3  C 0 1 Y N N -0.503  26.416 27.038 -2.114  4.408  0.476  CAH J8A 3  
J8A CAI C4  C 0 1 Y N N 5.223   28.676 23.476 3.297   0.291  -1.518 CAI J8A 4  
J8A CAJ C5  C 0 1 Y N N 6.216   29.365 22.806 4.358   -0.570 -1.723 CAJ J8A 5  
J8A CAK C6  C 0 1 Y N N -1.274  29.241 29.064 -4.824  3.450  0.409  CAK J8A 6  
J8A CAL C7  C 0 1 Y N N -2.301  29.772 29.835 -6.107  2.983  0.426  CAL J8A 7  
J8A CAM C8  C 0 1 Y N N 0.269   28.646 26.615 -1.322  2.206  -0.108 CAM J8A 8  
J8A CAN C9  C 0 1 Y N N 4.182   30.765 23.997 4.649   1.588  -0.012 CAN J8A 9  
J8A CAO C10 C 0 1 N N N 6.607   30.845 18.270 8.144   -3.926 0.980  CAO J8A 10 
J8A CAP C11 C 0 1 N N N 8.388   32.398 18.634 5.728   -4.039 1.078  CAP J8A 11 
J8A CAQ C12 C 0 1 N N N -10.518 28.761 30.528 -9.832  -4.371 0.949  CAQ J8A 12 
J8A CAR C13 C 0 1 N N N -10.718 30.031 29.718 -9.391  -4.893 -0.420 CAR J8A 13 
J8A CAS C14 C 0 1 N N N 6.629   30.483 19.759 8.052   -3.014 -0.245 CAS J8A 14 
J8A CAT C15 C 0 1 N N N 8.401   32.039 20.102 5.636   -3.127 -0.147 CAT J8A 15 
J8A CAU C16 C 0 1 N N N 7.264   31.342 22.010 6.716   -1.294 -1.304 CAU J8A 16 
J8A NAV N1  N 0 1 Y N N -4.678  29.872 30.280 -7.504  0.933  0.223  NAV J8A 17 
J8A NAW N2  N 0 1 Y N N -2.889  28.031 27.872 -3.997  1.269  0.029  NAW J8A 18 
J8A NAX N3  N 0 1 N N N 7.949   31.251 17.824 6.974   -4.815 1.015  NAX J8A 19 
J8A NAY N4  N 0 1 N N N 3.272   28.607 24.713 2.371   2.252  -0.457 NAY J8A 20 
J8A NAZ N5  N 0 1 N N N -7.030  29.665 30.366 -8.576  -1.170 0.013  NAZ J8A 21 
J8A OAA O1  O 0 1 N N N 1.731   30.256 25.136 0.891   0.612  -0.691 OAA J8A 22 
J8A OAB O2  O 0 1 N N N -8.320  29.008 28.570 -7.312  -2.967 -0.291 OAB J8A 23 
J8A CBB C17 C 0 1 N N N 2.108   29.091 25.192 1.107   1.782  -0.442 CBB J8A 24 
J8A CBC C18 C 0 1 N N N -8.197  29.468 29.705 -8.423  -2.497 -0.166 CBC J8A 25 
J8A CBD C19 C 0 1 Y N N 4.189   29.367 24.085 3.441   1.376  -0.663 CBD J8A 26 
J8A CBE C20 C 0 1 Y N N 1.268   28.161 25.790 -0.015  2.690  -0.124 CBE J8A 27 
J8A CBF C21 C 0 1 Y N N -0.613  27.787 27.251 -2.374  3.068  0.187  CBF J8A 28 
J8A CBG C22 C 0 1 Y N N 6.201   30.755 22.700 5.561   -0.352 -1.078 CBG J8A 29 
J8A CBH C23 C 0 1 Y N N -1.601  28.339 28.064 -3.767  2.560  0.206  CBH J8A 30 
J8A CBI C24 C 0 1 Y N N -5.834  29.371 29.832 -7.465  -0.344 0.056  CBI J8A 31 
J8A CBJ C25 C 0 1 Y N N 5.172   31.480 23.321 5.707   0.727  -0.226 CBJ J8A 32 
J8A CBK C26 C 0 1 Y N N -3.576  29.440 29.622 -6.337  1.601  0.242  CBK J8A 33 
J8A CBL C27 C 0 1 Y N N -3.857  28.567 28.633 -5.227  0.769  0.049  CBL J8A 34 
J8A CBM C28 C 0 1 N N N -9.445  29.834 30.517 -9.631  -3.395 -0.213 CBM J8A 35 
J8A CBO C29 C 0 1 N N N 5.060   32.892 23.298 7.021   0.960  0.475  CBO J8A 36 
J8A NBN N6  N 0 1 N N N 7.070   31.632 20.575 6.806   -2.238 -0.182 NBN J8A 37 
J8A SBA S1  S 0 1 Y N N -5.494  28.347 28.602 -5.806  -0.884 -0.155 SBA J8A 38 
J8A FAC F1  F 0 1 N N N 6.228   33.510 23.627 6.926   2.103  1.276  FAC J8A 39 
J8A FAD F2  F 0 1 N N N 4.686   33.301 22.123 7.326   -0.146 1.275  FAD J8A 40 
J8A FAE F3  F 0 1 N N N 4.127   33.263 24.207 8.031   1.140  -0.476 FAE J8A 41 
J8A H1  H1  H 0 1 N N N 0.592   24.861 26.048 -0.622  5.921  0.684  H1  J8A 42 
J8A H2  H2  H 0 1 N N N 2.166   26.408 24.930 1.243   4.411  0.151  H2  J8A 43 
J8A H3  H3  H 0 1 N N N -1.193  25.735 27.515 -2.929  5.075  0.713  H3  J8A 44 
J8A H4  H4  H 0 1 N N N 5.253   27.598 23.525 2.358   0.123  -2.025 H4  J8A 45 
J8A H5  H5  H 0 1 N N N 7.025   28.812 22.352 4.246   -1.414 -2.387 H5  J8A 46 
J8A H6  H6  H 0 1 N N N -0.247  29.524 29.240 -4.628  4.503  0.548  H6  J8A 47 
J8A H7  H7  H 0 1 N N N -2.062  30.469 30.624 -6.934  3.661  0.579  H7  J8A 48 
J8A H8  H8  H 0 1 N N N 0.175   29.711 26.766 -1.519  1.168  -0.333 H8  J8A 49 
J8A H9  H9  H 0 1 N N N 3.379   31.311 24.471 4.765   2.431  0.653  H9  J8A 50 
J8A H10 H10 H 0 1 N N N 5.904   31.676 18.109 9.054   -4.524 0.921  H10 J8A 51 
J8A H11 H11 H 0 1 N N N 6.280   29.970 17.689 8.167   -3.318 1.885  H11 J8A 52 
J8A H12 H12 H 0 1 N N N 9.402   32.692 18.325 5.723   -3.432 1.984  H12 J8A 53 
J8A H13 H13 H 0 1 N N N 7.697   33.239 18.474 4.876   -4.718 1.091  H13 J8A 54 
J8A H14 H14 H 0 1 N N N -11.114 28.588 31.436 -10.856 -4.578 1.260  H14 J8A 55 
J8A H15 H15 H 0 1 N N N -10.344 27.803 30.016 -9.090  -4.362 1.747  H15 J8A 56 
J8A H16 H16 H 0 1 N N N -11.459 30.777 30.040 -8.359  -5.228 -0.522 H16 J8A 57 
J8A H17 H17 H 0 1 N N N -10.689 29.993 28.619 -10.125 -5.444 -1.009 H17 J8A 58 
J8A H18 H18 H 0 1 N N N 5.617   30.186 20.072 8.904   -2.334 -0.258 H18 J8A 59 
J8A H19 H19 H 0 1 N N N 7.322   29.643 19.915 8.057   -3.620 -1.151 H19 J8A 60 
J8A H20 H20 H 0 1 N N N 9.105   31.208 20.259 5.614   -3.734 -1.052 H20 J8A 61 
J8A H21 H21 H 0 1 N N N 8.732   32.914 20.680 4.726   -2.529 -0.088 H21 J8A 62 
J8A H22 H22 H 0 1 N N N 8.126   30.664 22.095 6.559   -1.845 -2.231 H22 J8A 63 
J8A H23 H23 H 0 1 N N N 7.495   32.294 22.510 7.642   -0.723 -1.374 H23 J8A 64 
J8A H24 H24 H 0 1 N N N 8.588   30.491 17.943 6.971   -5.440 0.223  H24 J8A 65 
J8A H26 H26 H 0 1 N N N 3.464   27.633 24.830 2.537   3.199  -0.325 H26 J8A 66 
J8A H27 H27 H 0 1 N N N -7.061  30.045 31.290 -9.464  -0.793 0.113  H27 J8A 67 
J8A H28 H28 H 0 1 N N N -9.306  30.436 31.427 -10.523 -2.961 -0.666 H28 J8A 68 
# 
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 
J8A NAX CAO SING N N 1  
J8A NAX CAP SING N N 2  
J8A CAO CAS SING N N 3  
J8A CAP CAT SING N N 4  
J8A CAS NBN SING N N 5  
J8A CAT NBN SING N N 6  
J8A NBN CAU SING N N 7  
J8A CAU CBG SING N N 8  
J8A FAD CBO SING N N 9  
J8A CBG CAJ DOUB Y N 10 
J8A CBG CBJ SING Y N 11 
J8A CAJ CAI SING Y N 12 
J8A CBO CBJ SING N N 13 
J8A CBO FAC SING N N 14 
J8A CBO FAE SING N N 15 
J8A CBJ CAN DOUB Y N 16 
J8A CAI CBD DOUB Y N 17 
J8A CAN CBD SING Y N 18 
J8A CBD NAY SING N N 19 
J8A NAY CBB SING N N 20 
J8A OAA CBB DOUB N N 21 
J8A CBB CBE SING N N 22 
J8A CAG CBE DOUB Y N 23 
J8A CAG CAF SING Y N 24 
J8A CBE CAM SING Y N 25 
J8A CAF CAH DOUB Y N 26 
J8A CAM CBF DOUB Y N 27 
J8A CAH CBF SING Y N 28 
J8A CBF CBH SING N N 29 
J8A NAW CBH DOUB Y N 30 
J8A NAW CBL SING Y N 31 
J8A CBH CAK SING Y N 32 
J8A OAB CBC DOUB N N 33 
J8A SBA CBL SING Y N 34 
J8A SBA CBI SING Y N 35 
J8A CBL CBK DOUB Y N 36 
J8A CAK CAL DOUB Y N 37 
J8A CBK CAL SING Y N 38 
J8A CBK NAV SING Y N 39 
J8A CBC NAZ SING N N 40 
J8A CBC CBM SING N N 41 
J8A CAR CBM SING N N 42 
J8A CAR CAQ SING N N 43 
J8A CBI NAV DOUB Y N 44 
J8A CBI NAZ SING N N 45 
J8A CBM CAQ SING N N 46 
J8A CAF H1  SING N N 47 
J8A CAG H2  SING N N 48 
J8A CAH H3  SING N N 49 
J8A CAI H4  SING N N 50 
J8A CAJ H5  SING N N 51 
J8A CAK H6  SING N N 52 
J8A CAL H7  SING N N 53 
J8A CAM H8  SING N N 54 
J8A CAN H9  SING N N 55 
J8A CAO H10 SING N N 56 
J8A CAO H11 SING N N 57 
J8A CAP H12 SING N N 58 
J8A CAP H13 SING N N 59 
J8A CAQ H14 SING N N 60 
J8A CAQ H15 SING N N 61 
J8A CAR H16 SING N N 62 
J8A CAR H17 SING N N 63 
J8A CAS H18 SING N N 64 
J8A CAS H19 SING N N 65 
J8A CAT H20 SING N N 66 
J8A CAT H21 SING N N 67 
J8A CAU H22 SING N N 68 
J8A CAU H23 SING N N 69 
J8A NAX H24 SING N N 70 
J8A NAY H26 SING N N 71 
J8A NAZ H27 SING N N 72 
J8A CBM H28 SING N N 73 
# 
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 
J8A SMILES           ACDLabs              12.01 "c1cc(cc(c1)C(Nc3ccc(CN2CCNCC2)c(c3)C(F)(F)F)=O)c5ccc6nc(NC(=O)C4CC4)sc6n5" 
J8A InChI            InChI                1.03  
"InChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)" 
J8A InChIKey         InChI                1.03  BBTDRPBKISKELY-UHFFFAOYSA-N 
J8A SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6" 
J8A SMILES           CACTVS               3.385 "FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6" 
J8A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6" 
J8A SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCNCC3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6" 
# 
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 
J8A "SYSTEMATIC NAME" ACDLabs              12.01 "3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide" 
J8A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-~{N}-[4-(piperazin-1-ylmethyl)-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 
J8A "Create component" 2018-08-22 RCSB 
J8A "Initial release"  2019-02-20 RCSB 
# 
