data_A1L0I
# 
_chem_comp.id                                    A1L0I 
_chem_comp.name                                  JNJ-54175446 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Cl F4 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[2-chloranyl-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoranylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2025-11-17 
_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                        440.782 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L0I 
_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        8Z0Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L0I C10  C1  C  0 1 N N N N N N 116.279 111.679 136.797 -0.416 -0.594 1.698  C10  A1L0I 1  
A1L0I C11  C2  C  0 1 N N N N N N 115.552 112.056 135.513 -1.552 0.067  0.906  C11  A1L0I 2  
A1L0I C12  C3  C  0 1 Y N N N N N 114.074 111.750 135.544 -2.419 -1.012 0.310  C12  A1L0I 3  
A1L0I C13  C4  C  0 1 Y N N N N N 113.414 111.750 136.720 -2.053 -2.306 0.160  C13  A1L0I 4  
A1L0I C19  C5  C  0 1 Y N N N N N 113.490 112.334 131.092 -6.451 1.271  -0.777 C19  A1L0I 5  
A1L0I C20  C6  C  0 1 Y N N N N N 113.897 111.146 130.510 -5.962 2.477  -0.292 C20  A1L0I 6  
A1L0I C22  C7  C  0 1 Y N N N N N 114.061 110.049 131.344 -4.678 2.505  0.237  C22  A1L0I 7  
A1L0I C24  C8  C  0 1 N N R N N N 114.116 112.059 138.063 -0.706 -2.847 0.586  C24  A1L0I 8  
A1L0I C27  C9  C  0 1 N N N N N N 120.807 114.128 140.528 5.112  1.565  -0.573 C27  A1L0I 9  
A1L0I C17  C10 C  0 1 Y N N N N N 113.446 111.333 133.149 -4.463 0.260  -0.214 C17  A1L0I 10 
A1L0I C25  C11 C  0 1 N N N N N N 113.459 111.114 139.061 -0.089 -3.660 -0.553 C25  A1L0I 11 
A1L0I C02  C12 C  0 1 Y N N N N N 118.628 113.021 139.897 3.263  -0.023 -0.011 C02  A1L0I 12 
A1L0I C03  C13 C  0 1 Y N N N N N 120.009 112.946 139.980 4.078  1.021  0.380  C03  A1L0I 13 
A1L0I C04  C14 C  0 1 Y N N N N N 120.666 111.800 139.570 3.949  1.568  1.643  C04  A1L0I 14 
A1L0I C05  C15 C  0 1 Y N N N N N 119.941 110.731 139.074 3.003  1.074  2.525  C05  A1L0I 15 
A1L0I C06  C16 C  0 1 Y N N N N N 118.560 110.803 138.996 2.182  0.032  2.148  C06  A1L0I 16 
A1L0I C07  C17 C  0 1 Y N N N N N 117.897 111.956 139.392 2.302  -0.522 0.873  C07  A1L0I 17 
A1L0I C08  C18 C  0 1 N N N N N N 116.371 112.070 139.328 1.426  -1.639 0.463  C08  A1L0I 18 
A1L0I F21  F1  F  0 1 N N N N N N 114.126 111.063 129.169 -6.717 3.596  -0.334 F21  A1L0I 19 
A1L0I F28  F2  F  0 1 N N N N N N 121.100 113.904 141.842 5.809  2.610  0.043  F28  A1L0I 20 
A1L0I F29  F3  F  0 1 N N N N N N 121.967 114.265 139.824 6.007  0.548  -0.920 F29  A1L0I 21 
A1L0I F30  F4  F  0 1 N N N N N N 120.074 115.274 140.416 4.478  2.042  -1.725 F30  A1L0I 22 
A1L0I N09  N1  N  0 1 N N N N N N 115.602 111.930 138.085 0.151  -1.690 0.899  N09  A1L0I 23 
A1L0I N14  N2  N  0 1 Y N N N N N 112.108 111.444 136.473 -3.054 -2.975 -0.403 N14  A1L0I 24 
A1L0I N15  N3  N  0 1 Y N N N N N 111.978 111.257 135.135 -4.046 -2.179 -0.618 N15  A1L0I 25 
A1L0I N16  N4  N  0 1 Y N N N N N 113.187 111.443 134.570 -3.682 -0.898 -0.171 N16  A1L0I 26 
A1L0I N18  N5  N  0 1 Y N N N N N 113.273 112.397 132.392 -5.684 0.195  -0.720 N18  A1L0I 27 
A1L0I N23  N6  N  0 1 Y N N N N N 113.826 110.180 132.637 -3.967 1.390  0.261  N23  A1L0I 28 
A1L0I O26  O1  O  0 1 N N N N N N 115.819 112.284 140.354 1.854  -2.511 -0.268 O26  A1L0I 29 
A1L0I CL01 CL1 CL 0 0 N N N N N N 117.795 114.509 140.431 3.427  -0.710 -1.597 CL01 A1L0I 30 
A1L0I H1   H1  H  0 1 N N N N N N 116.492 110.601 136.746 0.359  0.144  1.907  H1   A1L0I 31 
A1L0I H2   H2  H  0 1 N N N N N N 117.225 112.240 136.812 -0.805 -0.989 2.636  H2   A1L0I 32 
A1L0I H3   H3  H  0 1 N N N N N N 116.005 111.499 134.680 -2.149 0.688  1.574  H3   A1L0I 33 
A1L0I H4   H4  H  0 1 N N N N N N 115.680 113.135 135.345 -1.133 0.681  0.109  H4   A1L0I 34 
A1L0I H5   H5  H  0 1 N N N N N N 113.350 113.213 130.480 -7.447 1.212  -1.190 H5   A1L0I 35 
A1L0I H6   H6  H  0 1 N N N N N N 114.377 109.099 130.940 -4.266 3.425  0.622  H6   A1L0I 36 
A1L0I H7   H7  H  0 1 N N N N N N 113.854 113.089 138.348 -0.821 -3.473 1.470  H7   A1L0I 37 
A1L0I H8   H8  H  0 1 N N N N N N 113.902 111.266 140.057 0.171  -2.994 -1.376 H8   A1L0I 38 
A1L0I H9   H9  H  0 1 N N N N N N 112.379 111.320 139.105 0.809  -4.163 -0.195 H9   A1L0I 39 
A1L0I H10  H10 H  0 1 N N N N N N 113.621 110.074 138.742 -0.807 -4.403 -0.900 H10  A1L0I 40 
A1L0I H11  H11 H  0 1 N N N N N N 121.742 111.740 139.637 4.589  2.385  1.943  H11  A1L0I 41 
A1L0I H12  H12 H  0 1 N N N N N N 120.453 109.838 138.747 2.907  1.506  3.510  H12  A1L0I 42 
A1L0I H13  H13 H  0 1 N N N N N N 117.997 109.959 138.626 1.445  -0.352 2.838  H13  A1L0I 43 
# 
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 
A1L0I F21 C20  SING N N 1  
A1L0I C20 C19  DOUB Y N 2  
A1L0I C20 C22  SING Y N 3  
A1L0I C19 N18  SING Y N 4  
A1L0I C22 N23  DOUB Y N 5  
A1L0I N18 C17  DOUB Y N 6  
A1L0I N23 C17  SING Y N 7  
A1L0I C17 N16  SING N N 8  
A1L0I N16 N15  SING Y N 9  
A1L0I N16 C12  SING Y N 10 
A1L0I N15 N14  DOUB Y N 11 
A1L0I C11 C12  SING N N 12 
A1L0I C11 C10  SING N N 13 
A1L0I C12 C13  DOUB Y N 14 
A1L0I N14 C13  SING Y N 15 
A1L0I C13 C24  SING N N 16 
A1L0I C10 N09  SING N N 17 
A1L0I C24 N09  SING N N 18 
A1L0I C24 C25  SING N N 19 
A1L0I N09 C08  SING N N 20 
A1L0I C06 C05  DOUB Y N 21 
A1L0I C06 C07  SING Y N 22 
A1L0I C05 C04  SING Y N 23 
A1L0I C08 C07  SING N N 24 
A1L0I C08 O26  DOUB N N 25 
A1L0I C07 C02  DOUB Y N 26 
A1L0I C04 C03  DOUB Y N 27 
A1L0I F29 C27  SING N N 28 
A1L0I C02 C03  SING Y N 29 
A1L0I C02 CL01 SING N N 30 
A1L0I C03 C27  SING N N 31 
A1L0I F30 C27  SING N N 32 
A1L0I C27 F28  SING N N 33 
A1L0I C10 H1   SING N N 34 
A1L0I C10 H2   SING N N 35 
A1L0I C11 H3   SING N N 36 
A1L0I C11 H4   SING N N 37 
A1L0I C19 H5   SING N N 38 
A1L0I C22 H6   SING N N 39 
A1L0I C24 H7   SING N N 40 
A1L0I C25 H8   SING N N 41 
A1L0I C25 H9   SING N N 42 
A1L0I C25 H10  SING N N 43 
A1L0I C04 H11  SING N N 44 
A1L0I C05 H12  SING N N 45 
A1L0I C06 H13  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 
A1L0I InChI            InChI                1.06  "InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1" 
A1L0I InChIKey         InChI                1.06  CWFVVQFVGMFTBD-SECBINFHSA-N                                                                                                                         
A1L0I SMILES_CANONICAL CACTVS               3.385 "C[C@H]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F"                                                                                        
A1L0I SMILES           CACTVS               3.385 "C[CH]1N(CCc2n(nnc12)c3ncc(F)cn3)C(=O)c4cccc(c4Cl)C(F)(F)F"                                                                                         
A1L0I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1c2c(n(nn2)c3ncc(cn3)F)CCN1C(=O)c4cccc(c4Cl)C(F)(F)F"                                                                                       
A1L0I SMILES           "OpenEye OEToolkits" 2.0.7 "CC1c2c(n(nn2)c3ncc(cn3)F)CCN1C(=O)c4cccc(c4Cl)C(F)(F)F"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L0I 
_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        "[2-chloranyl-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoranylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L0I "Create component" 2024-04-15 PDBJ 
A1L0I "Initial release"  2025-04-16 RCSB 
A1L0I "Modify synonyms"  2025-11-17 PDBJ 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L0I 
_pdbx_chem_comp_synonyms.name         "[2-chloranyl-3-(trifluoromethyl)phenyl]-[(4~{R})-1-(5-fluoranylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4~{H}-[1,2,3]triazolo[4,5-c]pyridin-5-yl]methanone" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
