data_A1BLQ
# 
_chem_comp.id                                    A1BLQ 
_chem_comp.name                                  "(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 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                        406.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLQ 
_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        9MIG 
_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 
A1BLQ N1  N1  N 0 1 N N N N N N 160.214 95.444 94.758  -5.707 -2.064 0.747  N1  A1BLQ 1  
A1BLQ N3  N2  N 0 1 Y N N N N N 157.427 92.802 96.865  -1.721 -0.552 -0.288 N3  A1BLQ 2  
A1BLQ C4  C1  C 0 1 N N N N N N 160.383 95.910 97.623  -5.800 0.140  -1.117 C4  A1BLQ 3  
A1BLQ C5  C2  C 0 1 N N R N N N 159.465 94.835 97.044  -4.494 -0.308 -0.456 C5  A1BLQ 4  
A1BLQ C6  C3  C 0 1 N N N N N N 159.041 95.241 95.618  -4.804 -0.918 0.913  C6  A1BLQ 5  
A1BLQ C7  C4  C 0 1 Y N N N N N 157.590 93.457 98.001  -2.234 0.666  -0.210 C7  A1BLQ 6  
A1BLQ C8  C5  C 0 1 Y N N N N N 156.119 91.194 97.885  0.417  0.219  -0.071 C8  A1BLQ 7  
A1BLQ C10 C6  C 0 1 Y N N N N N 153.986 89.921 97.659  2.635  0.421  1.048  C10 A1BLQ 8  
A1BLQ C13 C7  C 0 1 Y N N N N N 155.356 87.623 96.998  3.829  -1.133 -0.919 C13 A1BLQ 9  
A1BLQ C15 C8  C 0 1 N N N N N N 153.261 86.318 96.765  6.057  -0.928 0.198  C15 A1BLQ 10 
A1BLQ C17 C9  C 0 1 N N N N N N 155.559 91.248 100.352 0.966  2.647  0.209  C17 A1BLQ 11 
A1BLQ C20 C10 C 0 1 N N N N N N 157.163 93.748 100.489 -1.989 3.145  0.031  C20 A1BLQ 12 
A1BLQ C21 C11 C 0 1 Y N N N N N 156.979 93.005 99.187  -1.389 1.770  -0.049 C21 A1BLQ 13 
A1BLQ C1  C12 C 0 1 N N N N N N 159.848 95.685 93.353  -5.916 -2.759 2.024  C1  A1BLQ 14 
A1BLQ C2  C13 C 0 1 N N N N N N 161.068 96.523 95.301  -6.986 -1.651 0.156  C2  A1BLQ 15 
A1BLQ C3  C14 C 0 1 N N N N N N 161.569 96.158 96.692  -6.741 -1.063 -1.235 C3  A1BLQ 16 
A1BLQ N2  N3  N 0 1 N N N N N N 158.313 94.619 97.916  -3.610 0.848  -0.287 N2  A1BLQ 17 
A1BLQ N4  N4  N 0 1 Y N N N N N 156.715 91.685 96.807  -0.457 -0.767 -0.224 N4  A1BLQ 18 
A1BLQ C9  C15 C 0 1 Y N N N N N 155.371 89.948 97.625  1.868  -0.078 -0.003 C9  A1BLQ 19 
A1BLQ C11 C16 C 0 1 Y N N N N N 153.293 88.753 97.390  3.987  0.147  1.104  C11 A1BLQ 20 
A1BLQ C12 C17 C 0 1 Y N N N N N 153.973 87.596 97.053  4.582  -0.628 0.124  C12 A1BLQ 21 
A1BLQ C14 C18 C 0 1 Y N N N N N 156.044 88.788 97.273  2.472  -0.861 -0.991 C14 A1BLQ 22 
A1BLQ O1  O1  O 0 1 N N N N N N 157.406 88.832 97.212  1.731  -1.357 -2.016 O1  A1BLQ 23 
A1BLQ F1  F1  F 0 1 N N N N N N 151.976 86.445 96.575  6.310  -2.173 -0.387 F1  A1BLQ 24 
A1BLQ F2  F2  F 0 1 N N N N N N 153.390 85.436 97.721  6.769  0.062  -0.488 F2  A1BLQ 25 
A1BLQ F3  F3  F 0 1 N N N N N N 153.707 85.724 95.697  6.462  -0.950 1.536  F3  A1BLQ 26 
A1BLQ C16 C19 C 0 1 Y N N N N N 156.237 91.823 99.125  -0.036 1.543  0.025  C16 A1BLQ 27 
A1BLQ C18 C20 C 0 1 N N N N N N 156.185 91.765 101.641 0.340  3.998  -0.138 C18 A1BLQ 28 
A1BLQ C19 C21 C 0 1 N N N N N N 156.225 93.274 101.597 -0.983 4.131  0.625  C19 A1BLQ 29 
A1BLQ H8  H2  H 0 1 N N N N N N 160.755 95.578 98.604  -6.271 0.912  -0.510 H8  A1BLQ 30 
A1BLQ H9  H3  H 0 1 N N N N N N 159.815 96.845 97.743  -5.588 0.536  -2.111 H9  A1BLQ 31 
A1BLQ H10 H4  H 0 1 N N N N N N 160.039 93.899 96.972  -4.004 -1.052 -1.084 H10 A1BLQ 32 
A1BLQ H11 H5  H 0 1 N N N N N N 158.464 96.177 95.667  -5.281 -0.169 1.545  H11 A1BLQ 33 
A1BLQ H12 H6  H 0 1 N N N N N N 158.414 94.446 95.189  -3.877 -1.250 1.381  H12 A1BLQ 34 
A1BLQ H14 H7  H 0 1 N N N N N N 153.441 90.822 97.898  2.174  1.026  1.814  H14 A1BLQ 35 
A1BLQ H16 H8  H 0 1 N N N N N N 155.900 86.727 96.738  4.298  -1.741 -1.679 H16 A1BLQ 36 
A1BLQ H19 H9  H 0 1 N N N N N N 154.496 91.529 100.335 1.301  2.661  1.246  H19 A1BLQ 37 
A1BLQ H18 H10 H 0 1 N N N N N N 155.649 90.152 100.327 1.822  2.469  -0.442 H18 A1BLQ 38 
A1BLQ H25 H11 H 0 1 N N N N N N 158.200 93.607 100.827 -2.270 3.475  -0.969 H25 A1BLQ 39 
A1BLQ H24 H12 H 0 1 N N N N N N 156.978 94.817 100.309 -2.877 3.112  0.662  H24 A1BLQ 40 
A1BLQ H3  H13 H 0 1 N N N N N N 159.215 94.861 92.992  -6.585 -3.606 1.871  H3  A1BLQ 41 
A1BLQ H1  H14 H 0 1 N N N N N N 159.295 96.633 93.276  -4.959 -3.116 2.405  H1  A1BLQ 42 
A1BLQ H2  H15 H 0 1 N N N N N N 160.760 95.742 92.741  -6.360 -2.071 2.743  H2  A1BLQ 43 
A1BLQ H5  H16 H 0 1 N N N N N N 161.930 96.673 94.634  -7.644 -2.516 0.074  H5  A1BLQ 44 
A1BLQ H4  H17 H 0 1 N N N N N N 160.483 97.453 95.359  -7.453 -0.898 0.791  H4  A1BLQ 45 
A1BLQ H6  H18 H 0 1 N N N N N N 162.182 95.247 96.631  -7.689 -0.742 -1.667 H6  A1BLQ 46 
A1BLQ H7  H19 H 0 1 N N N N N N 162.178 96.984 97.089  -6.287 -1.819 -1.875 H7  A1BLQ 47 
A1BLQ H13 H20 H 0 1 N N N N N N 158.646 94.793 98.843  -3.985 1.741  -0.229 H13 A1BLQ 48 
A1BLQ H15 H21 H 0 1 N N N N N N 152.214 88.745 97.444  4.582  0.538  1.916  H15 A1BLQ 49 
A1BLQ H17 H22 H 0 1 N N N N N N 157.705 89.707 97.430  1.345  -2.225 -1.838 H17 A1BLQ 50 
A1BLQ H20 H23 H 0 1 N N N N N N 155.583 91.437 102.501 1.015  4.801  0.157  H20 A1BLQ 51 
A1BLQ H21 H24 H 0 1 N N N N N N 157.208 91.372 101.738 0.154  4.051  -1.211 H21 A1BLQ 52 
A1BLQ H23 H25 H 0 1 N N N N N N 156.584 93.656 102.564 -1.364 5.148  0.523  H23 A1BLQ 53 
A1BLQ H22 H26 H 0 1 N N N N N N 155.212 93.658 101.404 -0.823 3.901  1.679  H22 A1BLQ 54 
# 
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 
A1BLQ C1  N1  SING N N 1  
A1BLQ N1  C2  SING N N 2  
A1BLQ N1  C6  SING N N 3  
A1BLQ C2  C3  SING N N 4  
A1BLQ C6  C5  SING N N 5  
A1BLQ F3  C15 SING N N 6  
A1BLQ F1  C15 SING N N 7  
A1BLQ C3  C4  SING N N 8  
A1BLQ C15 C12 SING N N 9  
A1BLQ C15 F2  SING N N 10 
A1BLQ N4  N3  DOUB Y N 11 
A1BLQ N4  C8  SING Y N 12 
A1BLQ N3  C7  SING Y N 13 
A1BLQ C13 C12 DOUB Y N 14 
A1BLQ C13 C14 SING Y N 15 
A1BLQ C5  C4  SING N N 16 
A1BLQ C5  N2  SING N N 17 
A1BLQ C12 C11 SING Y N 18 
A1BLQ O1  C14 SING N N 19 
A1BLQ C14 C9  DOUB Y N 20 
A1BLQ C11 C10 DOUB Y N 21 
A1BLQ C9  C10 SING Y N 22 
A1BLQ C9  C8  SING N N 23 
A1BLQ C8  C16 DOUB Y N 24 
A1BLQ N2  C7  SING N N 25 
A1BLQ C7  C21 DOUB Y N 26 
A1BLQ C16 C21 SING Y N 27 
A1BLQ C16 C17 SING N N 28 
A1BLQ C21 C20 SING N N 29 
A1BLQ C17 C18 SING N N 30 
A1BLQ C20 C19 SING N N 31 
A1BLQ C19 C18 SING N N 32 
A1BLQ C4  H8  SING N N 33 
A1BLQ C4  H9  SING N N 34 
A1BLQ C5  H10 SING N N 35 
A1BLQ C6  H11 SING N N 36 
A1BLQ C6  H12 SING N N 37 
A1BLQ C10 H14 SING N N 38 
A1BLQ C13 H16 SING N N 39 
A1BLQ C17 H19 SING N N 40 
A1BLQ C17 H18 SING N N 41 
A1BLQ C20 H25 SING N N 42 
A1BLQ C20 H24 SING N N 43 
A1BLQ C1  H3  SING N N 44 
A1BLQ C1  H1  SING N N 45 
A1BLQ C1  H2  SING N N 46 
A1BLQ C2  H5  SING N N 47 
A1BLQ C2  H4  SING N N 48 
A1BLQ C3  H6  SING N N 49 
A1BLQ C3  H7  SING N N 50 
A1BLQ N2  H13 SING N N 51 
A1BLQ C11 H15 SING N N 52 
A1BLQ O1  H17 SING N N 53 
A1BLQ C18 H20 SING N N 54 
A1BLQ C18 H21 SING N N 55 
A1BLQ C19 H23 SING N N 56 
A1BLQ C19 H22 SING N N 57 
# 
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 
A1BLQ SMILES           ACDLabs              14.52   "CN1CCCC(Nc2nnc(c3ccc(cc3O)C(F)(F)F)c3CCCCc23)C1"                                                                                                                     
A1BLQ InChI            InChI                1.06    "InChI=1S/C21H25F3N4O/c1-28-10-4-5-14(12-28)25-20-16-7-3-2-6-15(16)19(26-27-20)17-9-8-13(11-18(17)29)21(22,23)24/h8-9,11,14,29H,2-7,10,12H2,1H3,(H,25,27)/t14-/m1/s1" 
A1BLQ InChIKey         InChI                1.06    YVCOPUPWDKEPBL-CQSZACIVSA-N                                                                                                                                           
A1BLQ SMILES_CANONICAL CACTVS               3.385   "CN1CCC[C@H](C1)Nc2nnc(c3CCCCc23)c4ccc(cc4O)C(F)(F)F"                                                                                                                 
A1BLQ SMILES           CACTVS               3.385   "CN1CCC[CH](C1)Nc2nnc(c3CCCCc23)c4ccc(cc4O)C(F)(F)F"                                                                                                                  
A1BLQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1CCC[C@H](C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCCC3"                                                                                                               
A1BLQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1CCCC(C1)Nc2c3c(c(nn2)c4ccc(cc4O)C(F)(F)F)CCCC3"                                                                                                                   
# 
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 
A1BLQ "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol" 
A1BLQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[4-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-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 
A1BLQ "Create component" 2024-12-16 RCSB 
A1BLQ "Initial release"  2025-02-26 RCSB 
# 
