data_A1JBJ
# 
_chem_comp.id                                    A1JBJ 
_chem_comp.name                                  "1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H21 F3 N8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-28 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        534.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JBJ 
_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        9R1P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1JBJ C12  C1  C 0 1 N N N N N N -22.105 30.679 20.220 -1.253 -2.290 0.310  C12  A1JBJ 1  
A1JBJ C01  C2  C 0 1 N N N N N N -28.972 32.647 18.631 -7.797 0.948  -0.620 C01  A1JBJ 2  
A1JBJ C03  C3  C 0 1 Y N N N N N -26.787 31.492 18.900 -5.421 0.196  -0.251 C03  A1JBJ 3  
A1JBJ C05  C4  C 0 1 Y N N N N N -25.602 29.854 17.700 -3.402 1.226  0.171  C05  A1JBJ 4  
A1JBJ C07  C5  C 0 1 Y N N N N N -24.618 30.705 19.630 -3.383 -1.083 0.028  C07  A1JBJ 5  
A1JBJ C08  C6  C 0 1 Y N N N N N -25.750 31.537 19.815 -4.772 -1.054 -0.214 C08  A1JBJ 6  
A1JBJ C09  C7  C 0 1 Y N N N N N -26.144 32.516 20.789 -5.757 -2.038 -0.448 C09  A1JBJ 7  
A1JBJ C13  C8  C 0 1 Y N N N N N -21.798 29.787 19.017 -0.752 -3.711 0.305  C13  A1JBJ 8  
A1JBJ C14  C9  C 0 1 Y N N N N N -21.515 28.440 19.176 -0.722 -4.448 1.474  C14  A1JBJ 9  
A1JBJ C16  C10 C 0 1 Y N N N N N -21.256 28.152 16.912 0.138  -6.281 0.376  C16  A1JBJ 10 
A1JBJ C17  C11 C 0 1 Y N N N N N -21.528 29.488 16.671 0.132  -5.609 -0.832 C17  A1JBJ 11 
A1JBJ C18  C12 C 0 1 Y N N N N N -21.804 30.330 17.740 -0.320 -4.299 -0.875 C18  A1JBJ 12 
A1JBJ C19  C13 C 0 1 Y N N N N N -25.446 28.874 16.529 -2.643 2.481  0.388  C19  A1JBJ 13 
A1JBJ C20  C14 C 0 1 Y N N N N N -25.563 27.524 16.796 -1.270 2.436  0.619  C20  A1JBJ 14 
A1JBJ C21  C15 C 0 1 Y N N N N N -25.415 26.571 15.787 -0.567 3.614  0.821  C21  A1JBJ 15 
A1JBJ C22  C16 C 0 1 Y N N N N N -25.147 26.970 14.501 -1.231 4.834  0.792  C22  A1JBJ 16 
A1JBJ C23  C17 C 0 1 Y N N N N N -25.014 28.327 14.226 -2.594 4.878  0.562  C23  A1JBJ 17 
A1JBJ C24  C18 C 0 1 Y N N N N N -25.156 29.279 15.234 -3.301 3.711  0.355  C24  A1JBJ 18 
A1JBJ C26  C19 C 0 1 N N N N N N -26.564 24.200 15.781 1.591  2.729  0.350  C26  A1JBJ 19 
A1JBJ C29  C20 C 0 1 Y N N N N N -28.010 25.350 13.865 3.731  1.822  -0.152 C29  A1JBJ 20 
A1JBJ C30  C21 C 0 1 Y N N N N N -27.741 25.110 12.510 3.608  1.867  -1.534 C30  A1JBJ 21 
A1JBJ C31  C22 C 0 1 Y N N N N N -28.068 26.030 11.528 4.433  1.092  -2.325 C31  A1JBJ 22 
A1JBJ C32  C23 C 0 1 Y N N N N N -28.681 27.209 11.897 5.380  0.271  -1.742 C32  A1JBJ 23 
A1JBJ C33  C24 C 0 1 Y N N N N N -28.957 27.452 13.227 5.506  0.223  -0.366 C33  A1JBJ 24 
A1JBJ C34  C25 C 0 1 Y N N N N N -28.634 26.530 14.220 4.689  1.000  0.431  C34  A1JBJ 25 
A1JBJ C35  C26 C 0 1 N N N N N N -29.638 28.766 13.551 6.540  -0.674 0.265  C35  A1JBJ 26 
A1JBJ F36  F1  F 0 1 N N N N N N -30.542 29.045 12.573 7.243  -1.351 -0.737 F36  A1JBJ 27 
A1JBJ F37  F2  F 0 1 N N N N N N -28.716 29.772 13.597 7.430  0.099  1.019  F37  A1JBJ 28 
A1JBJ F38  F3  F 0 1 N N N N N N -30.272 28.668 14.753 5.906  -1.601 1.099  F38  A1JBJ 29 
A1JBJ N02  N1  N 0 1 Y N N N N N -27.723 32.381 19.312 -6.738 -0.057 -0.498 N02  A1JBJ 30 
A1JBJ N04  N2  N 0 1 Y N N N N N -26.668 30.628 17.850 -4.704 1.299  -0.052 N04  A1JBJ 31 
A1JBJ N06  N3  N 0 1 Y N N N N N -24.608 29.891 18.579 -2.749 0.068  0.208  N06  A1JBJ 32 
A1JBJ N10  N4  N 0 1 Y N N N N N -27.329 32.995 20.447 -6.904 -1.443 -0.613 N10  A1JBJ 33 
A1JBJ N11  N5  N 0 1 N N N N N N -23.517 30.729 20.591 -2.697 -2.281 0.068  N11  A1JBJ 34 
A1JBJ N15  N6  N 0 1 Y N N N N N -21.256 27.667 18.137 -0.285 -5.692 1.477  N15  A1JBJ 35 
A1JBJ N25  N7  N 0 1 N N N N N N -25.570 25.187 16.221 0.812  3.574  1.054  N25  A1JBJ 36 
A1JBJ N28  N8  N 0 1 N N N N N N -27.637 24.273 14.778 2.898  2.606  0.653  N28  A1JBJ 37 
A1JBJ S27  S1  S 0 1 N N N N N N -26.454 22.798 16.537 0.919  1.812  -0.930 S27  A1JBJ 38 
A1JBJ H121 H1  H 0 0 N N N N N N -21.775 31.701 19.983 -1.044 -1.835 1.279  H121 A1JBJ 39 
A1JBJ H122 H2  H 0 0 N N N N N N -21.536 30.301 21.082 -0.749 -1.724 -0.473 H122 A1JBJ 40 
A1JBJ H013 H3  H 0 0 N N N N N N -29.534 33.416 19.181 -7.883 1.260  -1.661 H013 A1JBJ 41 
A1JBJ H012 H4  H 0 0 N N N N N N -28.765 33.004 17.611 -8.744 0.520  -0.290 H012 A1JBJ 42 
A1JBJ H011 H5  H 0 0 N N N N N N -29.567 31.723 18.582 -7.553 1.811  -0.001 H011 A1JBJ 43 
A1JBJ H091 H6  H 0 0 N N N N N N -25.570 32.811 21.655 -5.588 -3.104 -0.485 H091 A1JBJ 44 
A1JBJ H141 H7  H 0 0 N N N N N N -21.506 28.014 20.168 -1.061 -3.999 2.396  H141 A1JBJ 45 
A1JBJ H161 H8  H 0 0 N N N N N N -21.040 27.496 16.082 0.488  -7.301 0.417  H161 A1JBJ 46 
A1JBJ H171 H9  H 0 0 N N N N N N -21.526 29.871 15.661 0.480  -6.097 -1.731 H171 A1JBJ 47 
A1JBJ H181 H10 H 0 0 N N N N N N -22.017 31.377 17.582 -0.336 -3.750 -1.804 H181 A1JBJ 48 
A1JBJ H201 H11 H 0 0 N N N N N N -25.773 27.200 17.805 -0.756 1.487  0.642  H201 A1JBJ 49 
A1JBJ H221 H12 H 0 0 N N N N N N -25.041 26.239 13.713 -0.682 5.750  0.950  H221 A1JBJ 50 
A1JBJ H231 H13 H 0 0 N N N N N N -24.798 28.647 13.218 -3.106 5.828  0.541  H231 A1JBJ 51 
A1JBJ H241 H14 H 0 0 N N N N N N -25.041 30.329 15.008 -4.364 3.749  0.171  H241 A1JBJ 52 
A1JBJ H301 H15 H 0 0 N N N N N N -27.266 24.183 12.225 2.867  2.507  -1.990 H301 A1JBJ 53 
A1JBJ H311 H16 H 0 0 N N N N N N -27.847 25.828 10.490 4.337  1.126  -3.401 H311 A1JBJ 54 
A1JBJ H321 H17 H 0 0 N N N N N N -28.944 27.940 11.147 6.024  -0.335 -2.363 H321 A1JBJ 55 
A1JBJ H341 H18 H 0 0 N N N N N N -28.868 26.735 15.254 4.790  0.966  1.505  H341 A1JBJ 56 
A1JBJ H111 H19 H 0 0 N N N N N N -23.630 31.575 21.111 -3.172 -3.116 -0.065 H111 A1JBJ 57 
A1JBJ H251 H20 H 0 0 N N N N N N -24.915 24.870 16.907 1.208  4.154  1.724  H251 A1JBJ 58 
A1JBJ H281 H21 H 0 0 N N N N N N -28.203 23.452 14.710 3.261  3.061  1.428  H281 A1JBJ 59 
# 
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 
A1JBJ N02 C01  SING N N 1  
A1JBJ C03 N02  SING Y N 2  
A1JBJ N04 C03  SING Y N 3  
A1JBJ C05 N04  DOUB Y N 4  
A1JBJ C07 N06  DOUB Y N 5  
A1JBJ C09 C08  SING Y N 6  
A1JBJ N10 C09  DOUB Y N 7  
A1JBJ C08 C07  SING Y N 8  
A1JBJ N11 C07  SING N N 9  
A1JBJ C12 N11  SING N N 10 
A1JBJ C13 C12  SING N N 11 
A1JBJ C14 C13  DOUB Y N 12 
A1JBJ N15 C14  SING Y N 13 
A1JBJ C16 N15  DOUB Y N 14 
A1JBJ C17 C16  SING Y N 15 
A1JBJ C18 C17  DOUB Y N 16 
A1JBJ N06 C05  SING Y N 17 
A1JBJ C19 C05  SING N N 18 
A1JBJ C20 C19  DOUB Y N 19 
A1JBJ C21 C20  SING Y N 20 
A1JBJ C23 C22  SING Y N 21 
A1JBJ C24 C23  DOUB Y N 22 
A1JBJ C22 C21  DOUB Y N 23 
A1JBJ N25 C21  SING N N 24 
A1JBJ C26 N25  SING N N 25 
A1JBJ S27 C26  DOUB N N 26 
A1JBJ N28 C26  SING N N 27 
A1JBJ C29 N28  SING N N 28 
A1JBJ C30 C29  DOUB Y N 29 
A1JBJ C31 C30  SING Y N 30 
A1JBJ C32 C31  DOUB Y N 31 
A1JBJ C33 C32  SING Y N 32 
A1JBJ C34 C33  DOUB Y N 33 
A1JBJ C35 C33  SING N N 34 
A1JBJ F36 C35  SING N N 35 
A1JBJ F37 C35  SING N N 36 
A1JBJ F38 C35  SING N N 37 
A1JBJ N02 N10  SING Y N 38 
A1JBJ C03 C08  DOUB Y N 39 
A1JBJ C13 C18  SING Y N 40 
A1JBJ C19 C24  SING Y N 41 
A1JBJ C29 C34  SING Y N 42 
A1JBJ C12 H121 SING N N 43 
A1JBJ C12 H122 SING N N 44 
A1JBJ C01 H013 SING N N 45 
A1JBJ C01 H012 SING N N 46 
A1JBJ C01 H011 SING N N 47 
A1JBJ C09 H091 SING N N 48 
A1JBJ C14 H141 SING N N 49 
A1JBJ C16 H161 SING N N 50 
A1JBJ C17 H171 SING N N 51 
A1JBJ C18 H181 SING N N 52 
A1JBJ C20 H201 SING N N 53 
A1JBJ C22 H221 SING N N 54 
A1JBJ C23 H231 SING N N 55 
A1JBJ C24 H241 SING N N 56 
A1JBJ C30 H301 SING N N 57 
A1JBJ C31 H311 SING N N 58 
A1JBJ C32 H321 SING N N 59 
A1JBJ C34 H341 SING N N 60 
A1JBJ N11 H111 SING N N 61 
A1JBJ N25 H251 SING N N 62 
A1JBJ N28 H281 SING N N 63 
# 
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 
A1JBJ InChI            InChI                1.06  "InChI=1S/C26H21F3N8S/c1-37-24-21(15-32-37)23(31-14-16-5-4-10-30-13-16)35-22(36-24)17-6-2-8-19(11-17)33-25(38)34-20-9-3-7-18(12-20)26(27,28)29/h2-13,15H,14H2,1H3,(H,31,35,36)(H2,33,34,38)" 
A1JBJ InChIKey         InChI                1.06  UPEIYMKISINCQK-UHFFFAOYSA-N                                                                                                                                                                  
A1JBJ SMILES_CANONICAL CACTVS               3.385 "Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4"                                                                                                                            
A1JBJ SMILES           CACTVS               3.385 "Cn1ncc2c(NCc3cccnc3)nc(nc12)c4cccc(NC(=S)Nc5cccc(c5)C(F)(F)F)c4"                                                                                                                            
A1JBJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2c(cn1)c(nc(n2)c3cccc(c3)NC(=S)Nc4cccc(c4)C(F)(F)F)NCc5cccnc5"                                                                                                                          
A1JBJ SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c2c(cn1)c(nc(n2)c3cccc(c3)NC(=S)Nc4cccc(c4)C(F)(F)F)NCc5cccnc5"                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1JBJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[3-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JBJ "Create component" 2025-04-28 PDBE 
A1JBJ "Initial release"  2025-09-17 RCSB 
# 
