data_A1BLP
# 
_chem_comp.id                                    A1BLP 
_chem_comp.name                                  "(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-16 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        392.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLP 
_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        9MIE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BLP N1  N1  N 0 1 N N N N N N 168.765 107.545 169.011 -5.725 1.943  -0.676 N1  A1BLP 1  
A1BLP N3  N2  N 0 1 Y N N N N N 172.297 108.146 167.301 -1.736 0.388  0.287  N3  A1BLP 2  
A1BLP C4  C1  C 0 1 N N N N N N 168.834 105.546 166.894 -5.818 -0.359 1.066  C4  A1BLP 3  
A1BLP C5  C2  C 0 1 N N R N N N 170.096 106.311 167.269 -4.511 0.127  0.433  C5  A1BLP 4  
A1BLP C6  C3  C 0 1 N N N N N N 169.996 106.803 168.728 -4.819 0.810  -0.902 C6  A1BLP 5  
A1BLP C7  C4  C 0 1 Y N N N N N 171.519 108.096 166.226 -2.247 -0.826 0.140  C7  A1BLP 6  
A1BLP C8  C5  C 0 1 Y N N N N N 173.851 109.544 166.230 0.408  -0.363 0.034  C8  A1BLP 7  
A1BLP C10 C6  C 0 1 N N N N N N 173.266 110.147 163.719 0.696  -2.973 -0.373 C10 A1BLP 8  
A1BLP C13 C7  C 0 1 Y N N N N N 171.893 108.775 165.082 -1.400 -1.912 -0.077 C13 A1BLP 9  
A1BLP C15 C8  C 0 1 Y N N N N N 175.546 111.320 165.643 2.644  -0.568 -1.048 C15 A1BLP 10 
A1BLP C17 C9  C 0 1 Y N N N N N 177.576 111.561 166.909 4.569  0.513  -0.115 C17 A1BLP 11 
A1BLP C20 C10 C 0 1 N N N N N N 178.877 112.246 167.165 6.043  0.821  -0.171 C20 A1BLP 12 
A1BLP C1  C11 C 0 1 N N N N N N 168.728 108.834 168.321 -5.933 2.706  -1.914 C1  A1BLP 13 
A1BLP O1  O1  O 0 1 N N N N N N 175.619 108.817 168.288 1.683  1.247  1.977  O1  A1BLP 14 
A1BLP C2  C12 C 0 1 N N N N N N 167.592 106.736 168.666 -7.005 1.495  -0.112 C2  A1BLP 15 
A1BLP N2  N3  N 0 1 N N N N N N 170.382 107.354 166.287 -3.623 -1.016 0.204  N2  A1BLP 16 
A1BLP C3  C13 C 0 1 N N N N N N 167.597 106.380 167.201 -6.762 0.833  1.246  C3  A1BLP 17 
A1BLP N4  N4  N 0 1 Y N N N N N 173.435 108.856 167.299 -0.472 0.610  0.236  N4  A1BLP 18 
A1BLP C9  C14 C 0 1 Y N N N N N 173.072 109.512 165.075 -0.041 -1.677 -0.132 C9  A1BLP 19 
A1BLP C11 C15 C 0 1 N N N N N N 171.854 110.113 163.129 -0.320 -4.084 -0.030 C11 A1BLP 20 
A1BLP C12 C16 C 0 1 N N N N N N 171.212 108.864 163.740 -1.675 -3.383 -0.277 C12 A1BLP 21 
A1BLP C14 C17 C 0 1 Y N N N N N 175.140 110.253 166.445 1.857  -0.058 -0.017 C14 A1BLP 22 
A1BLP C16 C18 C 0 1 Y N N N N N 176.750 111.964 165.874 3.993  -0.280 -1.092 C16 A1BLP 23 
A1BLP C18 C19 C 0 1 Y N N N N N 177.187 110.502 167.711 3.798  1.025  0.912  C18 A1BLP 24 
A1BLP C19 C20 C 0 1 Y N N N N N 175.985 109.859 167.483 2.442  0.744  0.968  C19 A1BLP 25 
A1BLP F1  F1  F 0 1 N N N N N N 178.894 113.495 166.725 6.467  0.832  -1.504 F1  A1BLP 26 
A1BLP F2  F2  F 0 1 N N N N N N 179.900 111.634 166.589 6.280  2.074  0.404  F2  A1BLP 27 
A1BLP F3  F3  F 0 1 N N N N N N 179.176 112.312 168.455 6.751  -0.157 0.536  F3  A1BLP 28 
A1BLP H2  H2  H 0 1 N N N N N N 168.793 104.610 167.471 -6.284 -1.098 0.415  H2  A1BLP 29 
A1BLP H3  H3  H 0 1 N N N N N N 168.857 105.314 165.819 -5.607 -0.807 2.037  H3  A1BLP 30 
A1BLP H4  H4  H 0 1 N N N N N N 170.926 105.590 167.237 -4.025 0.838  1.101  H4  A1BLP 31 
A1BLP H5  H5  H 0 1 N N N N N N 170.036 105.928 169.394 -5.292 0.095  -1.575 H5  A1BLP 32 
A1BLP H6  H6  H 0 1 N N N N N N 170.854 107.460 168.933 -3.892 1.170  -1.348 H6  A1BLP 33 
A1BLP H7  H7  H 0 1 N N N N N N 173.967 109.564 163.104 0.999  -3.046 -1.417 H7  A1BLP 34 
A1BLP H8  H8  H 0 1 N N N N N N 173.632 111.180 163.813 1.566  -3.040 0.280  H8  A1BLP 35 
A1BLP H9  H9  H 0 1 N N N N N N 174.913 111.648 164.832 2.200  -1.191 -1.810 H9  A1BLP 36 
A1BLP H10 H10 H 0 1 N N N N N N 169.616 109.423 168.595 -6.369 2.056  -2.672 H10 A1BLP 37 
A1BLP H11 H11 H 0 1 N N N N N N 168.719 108.668 167.234 -6.608 3.539  -1.718 H11 A1BLP 38 
A1BLP H12 H12 H 0 1 N N N N N N 167.820 109.381 168.615 -4.977 3.089  -2.270 H12 A1BLP 39 
A1BLP H13 H13 H 0 1 N N N N N N 176.292 108.670 168.942 1.632  0.673  2.754  H13 A1BLP 40 
A1BLP H14 H14 H 0 1 N N N N N N 166.680 107.307 168.895 -7.666 2.352  0.015  H14 A1BLP 41 
A1BLP H15 H15 H 0 1 N N N N N N 167.604 105.811 169.262 -7.468 0.777  -0.789 H15 A1BLP 42 
A1BLP H16 H16 H 0 1 N N N N N N 169.640 108.017 166.383 -3.996 -1.905 0.097  H16 A1BLP 43 
A1BLP H17 H17 H 0 1 N N N N N N 167.615 107.300 166.599 -7.711 0.486  1.657  H17 A1BLP 44 
A1BLP H18 H18 H 0 1 N N N N N N 166.693 105.801 166.960 -6.312 1.554  1.927  H18 A1BLP 45 
A1BLP H19 H19 H 0 1 N N N N N N 171.293 111.016 163.411 -0.199 -4.938 -0.696 H19 A1BLP 46 
A1BLP H20 H20 H 0 1 N N N N N N 171.893 110.033 162.033 -0.226 -4.388 1.012  H20 A1BLP 47 
A1BLP H21 H21 H 0 1 N N N N N N 170.125 108.990 163.853 -2.417 -3.730 0.442  H21 A1BLP 48 
A1BLP H22 H22 H 0 1 N N N N N N 171.417 107.972 163.130 -2.017 -3.569 -1.295 H22 A1BLP 49 
A1BLP H23 H23 H 0 1 N N N N N N 177.047 112.787 165.241 4.602  -0.677 -1.891 H23 A1BLP 50 
A1BLP H24 H24 H 0 1 N N N N N N 177.826 110.177 168.519 4.253  1.643  1.672  H24 A1BLP 51 
# 
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 
A1BLP C11 C10 SING N N 1  
A1BLP C11 C12 SING N N 2  
A1BLP C10 C9  SING N N 3  
A1BLP C12 C13 SING N N 4  
A1BLP C9  C13 DOUB Y N 5  
A1BLP C9  C8  SING Y N 6  
A1BLP C13 C7  SING Y N 7  
A1BLP C15 C16 DOUB Y N 8  
A1BLP C15 C14 SING Y N 9  
A1BLP C16 C17 SING Y N 10 
A1BLP C7  N2  SING N N 11 
A1BLP C7  N3  DOUB Y N 12 
A1BLP C8  C14 SING N N 13 
A1BLP C8  N4  DOUB Y N 14 
A1BLP N2  C5  SING N N 15 
A1BLP C14 C19 DOUB Y N 16 
A1BLP F2  C20 SING N N 17 
A1BLP F1  C20 SING N N 18 
A1BLP C4  C3  SING N N 19 
A1BLP C4  C5  SING N N 20 
A1BLP C17 C20 SING N N 21 
A1BLP C17 C18 DOUB Y N 22 
A1BLP C20 F3  SING N N 23 
A1BLP C3  C2  SING N N 24 
A1BLP C5  C6  SING N N 25 
A1BLP N4  N3  SING Y N 26 
A1BLP C19 C18 SING Y N 27 
A1BLP C19 O1  SING N N 28 
A1BLP C1  N1  SING N N 29 
A1BLP C2  N1  SING N N 30 
A1BLP C6  N1  SING N N 31 
A1BLP C4  H2  SING N N 32 
A1BLP C4  H3  SING N N 33 
A1BLP C5  H4  SING N N 34 
A1BLP C6  H5  SING N N 35 
A1BLP C6  H6  SING N N 36 
A1BLP C10 H7  SING N N 37 
A1BLP C10 H8  SING N N 38 
A1BLP C15 H9  SING N N 39 
A1BLP C1  H10 SING N N 40 
A1BLP C1  H11 SING N N 41 
A1BLP C1  H12 SING N N 42 
A1BLP O1  H13 SING N N 43 
A1BLP C2  H14 SING N N 44 
A1BLP C2  H15 SING N N 45 
A1BLP N2  H16 SING N N 46 
A1BLP C3  H17 SING N N 47 
A1BLP C3  H18 SING N N 48 
A1BLP C11 H19 SING N N 49 
A1BLP C11 H20 SING N N 50 
A1BLP C12 H21 SING N N 51 
A1BLP C12 H22 SING N N 52 
A1BLP C16 H23 SING N N 53 
A1BLP C18 H24 SING N N 54 
# 
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 
A1BLP SMILES           ACDLabs              14.52   "CN1CCCC(Nc2nnc(c3ccc(cc3O)C(F)(F)F)c3CCCc23)C1"                                                                                                                  
A1BLP InChI            InChI                1.06    "InChI=1S/C20H23F3N4O/c1-27-9-3-4-13(11-27)24-19-15-6-2-5-14(15)18(25-26-19)16-8-7-12(10-17(16)28)20(21,22)23/h7-8,10,13,28H,2-6,9,11H2,1H3,(H,24,26)/t13-/m1/s1" 
A1BLP InChIKey         InChI                1.06    RNMZAJDQUZRCLD-CYBMUJFWSA-N                                                                                                                                       
A1BLP SMILES_CANONICAL CACTVS               3.385   "CN1CCC[C@H](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F"                                                                                                              
A1BLP SMILES           CACTVS               3.385   "CN1CCC[CH](C1)Nc2nnc(c3CCCc23)c4ccc(cc4O)C(F)(F)F"                                                                                                               
A1BLP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1CCC[C@H](C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCC3"                                                                                                            
A1BLP SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1CCCC(C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCC3"                                                                                                                
# 
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 
A1BLP "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol"  
A1BLP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[4-[[(3~{R})-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5~{H}-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLP "Create component" 2024-12-16 RCSB 
A1BLP "Initial release"  2025-02-26 RCSB 
# 
