data_A1BLR
# 
_chem_comp.id                                    A1BLR 
_chem_comp.name                                  "(2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 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                        352.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLR 
_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        9MGY 
_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 
A1BLR N1  N1  N 0 1 N N N N N N 121.139 160.244 152.740 6.016  -1.502 -0.360 N1  A1BLR 1  
A1BLR N3  N2  N 0 1 Y N N N N N 117.103 162.855 150.459 0.095  1.597  -0.324 N3  A1BLR 2  
A1BLR C4  C1  C 0 1 N N N N N N 122.080 160.524 150.008 5.884  1.099  0.887  C4  A1BLR 3  
A1BLR C5  C2  C 0 1 N N R N N N 120.681 160.952 150.426 4.628  0.361  0.417  C5  A1BLR 4  
A1BLR C6  C3  C 0 1 N N N N N N 120.213 160.110 151.620 4.984  -0.540 -0.768 C6  A1BLR 5  
A1BLR C7  C4  C 0 1 Y N N N N N 118.508 161.365 149.383 2.267  0.991  0.036  C7  A1BLR 6  
A1BLR C8  C5  C 0 1 Y N N N N N 117.522 161.030 148.471 1.880  -0.281 0.462  C8  A1BLR 7  
A1BLR C10 C6  C 0 1 Y N N N N N 116.121 162.570 149.604 -0.366 0.416  0.065  C10 A1BLR 8  
A1BLR C13 C7  C 0 1 Y N N N N N 113.617 165.294 150.321 -3.669 -1.327 0.488  C13 A1BLR 9  
A1BLR C15 C8  C 0 1 Y N N N N N 112.439 163.219 150.194 -4.081 0.884  -0.347 C15 A1BLR 10 
A1BLR C17 C9  C 0 1 N N N N N N 111.140 165.290 150.658 -6.033 -0.622 0.069  C17 A1BLR 11 
A1BLR C1  C10 C 0 1 N N N N N N 120.646 159.498 153.896 6.284  -2.472 -1.430 C1  A1BLR 12 
A1BLR O1  O1  O 0 1 N N N N N N 113.586 161.207 149.752 -2.256 2.355  -0.748 O1  A1BLR 13 
A1BLR C2  C11 C 0 1 N N N N N N 122.453 159.743 152.331 7.249  -0.817 0.050  C2  A1BLR 14 
A1BLR N2  N3  N 0 1 N N N N N N 119.740 160.818 149.327 3.614  1.334  0.004  N2  A1BLR 15 
A1BLR C3  C12 C 0 1 N N N N N N 123.022 160.571 151.204 6.960  0.075  1.260  C3  A1BLR 16 
A1BLR N4  N4  N 0 1 Y N N N N N 118.300 162.256 150.345 1.349  1.870  -0.337 N4  A1BLR 17 
A1BLR C9  C13 C 0 1 Y N N N N N 116.297 161.637 148.598 0.529  -0.578 0.477  C9  A1BLR 18 
A1BLR C11 C14 C 0 1 Y N N N N N 114.834 163.266 149.849 -1.824 0.149  0.063  C11 A1BLR 19 
A1BLR C12 C15 C 0 1 Y N N N N N 114.809 164.639 150.072 -2.310 -1.086 0.486  C12 A1BLR 20 
A1BLR C14 C16 C 0 1 Y N N N N N 112.429 164.590 150.390 -4.551 -0.347 0.070  C14 A1BLR 21 
A1BLR C16 C17 C 0 1 Y N N N N N 113.624 162.559 149.934 -2.719 1.142  -0.349 C16 A1BLR 22 
A1BLR F1  F1  F 0 1 N N N N N N 111.127 166.531 150.203 -6.677 0.291  0.911  F1  A1BLR 23 
A1BLR F2  F2  F 0 1 N N N N N N 110.109 164.684 150.092 -6.531 -0.490 -1.231 F2  A1BLR 24 
A1BLR F3  F3  F 0 1 N N N N N N 110.853 165.370 151.947 -6.266 -1.923 0.528  F3  A1BLR 25 
A1BLR H2  H2  H 0 1 N N N N N N 122.044 159.498 149.614 6.252  1.738  0.084  H2  A1BLR 26 
A1BLR H3  H3  H 0 1 N N N N N N 122.450 161.204 149.227 5.644  1.709  1.758  H3  A1BLR 27 
A1BLR H4  H4  H 0 1 N N N N N N 120.721 162.005 150.743 4.238  -0.248 1.233  H4  A1BLR 28 
A1BLR H5  H5  H 0 1 N N N N N N 119.215 160.451 151.933 5.362  0.071  -1.588 H5  A1BLR 29 
A1BLR H6  H6  H 0 1 N N N N N N 120.161 159.053 151.319 4.095  -1.078 -1.095 H6  A1BLR 30 
A1BLR H7  H7  H 0 1 N N N N N N 117.710 160.314 147.685 2.613  -1.012 0.770  H7  A1BLR 31 
A1BLR H8  H8  H 0 1 N N N N N N 113.614 166.365 150.463 -4.044 -2.287 0.812  H8  A1BLR 32 
A1BLR H9  H9  H 0 1 N N N N N N 111.515 162.663 150.245 -4.774 1.645  -0.673 H9  A1BLR 33 
A1BLR H10 H10 H 0 1 N N N N N N 121.352 159.607 154.732 6.630  -1.945 -2.320 H10 A1BLR 34 
A1BLR H11 H11 H 0 1 N N N N N N 119.663 159.891 154.193 7.052  -3.172 -1.102 H11 A1BLR 35 
A1BLR H12 H12 H 0 1 N N N N N N 120.552 158.434 153.633 5.370  -3.018 -1.663 H12 A1BLR 36 
A1BLR H13 H13 H 0 1 N N N N N N 112.692 160.900 149.845 -2.066 2.411  -1.695 H13 A1BLR 37 
A1BLR H14 H14 H 0 1 N N N N N N 122.352 158.700 151.995 8.004  -1.556 0.317  H14 A1BLR 38 
A1BLR H15 H15 H 0 1 N N N N N N 123.138 159.787 153.191 7.615  -0.204 -0.773 H15 A1BLR 39 
A1BLR H16 H16 H 0 1 N N N N N N 119.607 159.837 149.188 3.882  2.218  -0.292 H16 A1BLR 40 
A1BLR H17 H17 H 0 1 N N N N N N 124.003 160.168 150.913 7.871  0.596  1.554  H17 A1BLR 41 
A1BLR H18 H18 H 0 1 N N N N N N 123.138 161.613 151.538 6.606  -0.538 2.088  H18 A1BLR 42 
A1BLR H19 H19 H 0 1 N N N N N N 115.488 161.391 147.926 0.176  -1.547 0.798  H19 A1BLR 43 
A1BLR H20 H20 H 0 1 N N N N N N 115.732 165.200 150.050 -1.624 -1.854 0.813  H20 A1BLR 44 
# 
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 
A1BLR C8  C9  DOUB Y N 1  
A1BLR C8  C7  SING Y N 2  
A1BLR C9  C10 SING Y N 3  
A1BLR N2  C7  SING N N 4  
A1BLR N2  C5  SING N N 5  
A1BLR C7  N4  DOUB Y N 6  
A1BLR C10 C11 SING N N 7  
A1BLR C10 N3  DOUB Y N 8  
A1BLR O1  C16 SING N N 9  
A1BLR C11 C16 DOUB Y N 10 
A1BLR C11 C12 SING Y N 11 
A1BLR C16 C15 SING Y N 12 
A1BLR C4  C5  SING N N 13 
A1BLR C4  C3  SING N N 14 
A1BLR C12 C13 DOUB Y N 15 
A1BLR F2  C17 SING N N 16 
A1BLR C15 C14 DOUB Y N 17 
A1BLR F1  C17 SING N N 18 
A1BLR C13 C14 SING Y N 19 
A1BLR N4  N3  SING Y N 20 
A1BLR C14 C17 SING N N 21 
A1BLR C5  C6  SING N N 22 
A1BLR C17 F3  SING N N 23 
A1BLR C3  C2  SING N N 24 
A1BLR C6  N1  SING N N 25 
A1BLR C2  N1  SING N N 26 
A1BLR N1  C1  SING N N 27 
A1BLR C4  H2  SING N N 28 
A1BLR C4  H3  SING N N 29 
A1BLR C5  H4  SING N N 30 
A1BLR C6  H5  SING N N 31 
A1BLR C6  H6  SING N N 32 
A1BLR C8  H7  SING N N 33 
A1BLR C13 H8  SING N N 34 
A1BLR C15 H9  SING N N 35 
A1BLR C1  H10 SING N N 36 
A1BLR C1  H11 SING N N 37 
A1BLR C1  H12 SING N N 38 
A1BLR O1  H13 SING N N 39 
A1BLR C2  H14 SING N N 40 
A1BLR C2  H15 SING N N 41 
A1BLR N2  H16 SING N N 42 
A1BLR C3  H17 SING N N 43 
A1BLR C3  H18 SING N N 44 
A1BLR C9  H19 SING N N 45 
A1BLR C12 H20 SING N N 46 
# 
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 
A1BLR SMILES           ACDLabs              14.52   "CN1CCCC(Nc2ccc(nn2)c2ccc(cc2O)C(F)(F)F)C1"                                                                                                          
A1BLR InChI            InChI                1.06    "InChI=1S/C17H19F3N4O/c1-24-8-2-3-12(10-24)21-16-7-6-14(22-23-16)13-5-4-11(9-15(13)25)17(18,19)20/h4-7,9,12,25H,2-3,8,10H2,1H3,(H,21,23)/t12-/m1/s1" 
A1BLR InChIKey         InChI                1.06    CDQFNDRUBJQABO-GFCCVEGCSA-N                                                                                                                          
A1BLR SMILES_CANONICAL CACTVS               3.385   "CN1CCC[C@H](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F"                                                                                                      
A1BLR SMILES           CACTVS               3.385   "CN1CCC[CH](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F"                                                                                                       
A1BLR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1CCC[C@H](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F"                                                                                                      
A1BLR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1CCCC(C1)Nc2ccc(nn2)c3ccc(cc3O)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 
A1BLR "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol" 
A1BLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[6-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-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 
A1BLR "Create component" 2024-12-16 RCSB 
A1BLR "Initial release"  2025-02-26 RCSB 
# 
