data_A1AIG
# 
_chem_comp.id                                    A1AIG 
_chem_comp.name                                  "4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 F3 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-18 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        454.444 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIG 
_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        9B1B 
_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 
A1AIG C01 C1  C 0 1 Y N N N N N 190.477 266.456 371.072 -0.782 2.238  -0.474 C01 A1AIG 1  
A1AIG C02 C2  C 0 1 Y N N N N N 188.162 265.954 371.199 -0.080 0.085  0.001  C02 A1AIG 2  
A1AIG C03 C3  C 0 1 Y N N N N N 186.851 266.486 371.192 0.968  -0.840 0.205  C03 A1AIG 3  
A1AIG C04 C4  C 0 1 Y N N N N N 185.742 265.650 371.310 0.667  -2.153 0.495  C04 A1AIG 4  
A1AIG C05 C5  C 0 1 Y N N N N N 185.950 264.272 371.399 -0.655 -2.577 0.589  C05 A1AIG 5  
A1AIG C06 C6  C 0 1 Y N N N N N 187.243 263.748 371.392 -1.685 -1.706 0.396  C06 A1AIG 6  
A1AIG C07 C7  C 0 1 Y N N N N N 188.376 264.619 371.283 -1.418 -0.363 0.100  C07 A1AIG 7  
A1AIG C08 C8  C 0 1 Y N N N N N 189.704 264.184 371.245 -2.468 0.570  -0.100 C08 A1AIG 8  
A1AIG C09 C9  C 0 1 Y N N N N N 190.718 265.085 371.155 -2.122 1.882  -0.396 C09 A1AIG 9  
A1AIG C10 C10 C 0 1 Y N N N N N 190.155 262.738 371.408 -3.887 0.156  -0.009 C10 A1AIG 10 
A1AIG C11 C11 C 0 1 Y N N N N N 191.170 262.040 370.811 -4.865 0.775  0.719  C11 A1AIG 11 
A1AIG C12 C12 C 0 1 N N N N N N 192.058 259.748 371.104 -7.307 0.405  1.129  C12 A1AIG 12 
A1AIG C13 C13 C 0 1 Y N N N N N 189.615 261.946 372.408 -4.478 -0.946 -0.661 C13 A1AIG 13 
A1AIG C14 C14 C 0 1 N N N N N N 185.704 268.806 371.399 3.261  -1.319 -0.192 C14 A1AIG 14 
A1AIG C15 C15 C 0 1 Y N N N N N 186.004 270.303 371.402 4.680  -0.912 -0.164 C15 A1AIG 15 
A1AIG C16 C16 C 0 1 Y N N N N N 185.045 271.245 371.107 5.026  0.397  0.184  C16 A1AIG 16 
A1AIG C17 C17 C 0 1 Y N N N N N 185.373 272.583 371.124 6.351  0.772  0.208  C17 A1AIG 17 
A1AIG C18 C18 C 0 1 Y N N N N N 186.638 273.009 371.501 7.342  -0.147 -0.113 C18 A1AIG 18 
A1AIG C19 C19 C 0 1 Y N N N N N 187.581 272.060 371.847 7.002  -1.450 -0.459 C19 A1AIG 19 
A1AIG C20 C20 C 0 1 Y N N N N N 187.263 270.713 371.798 5.680  -1.835 -0.480 C20 A1AIG 20 
A1AIG C21 C21 C 0 1 N N N N N N 186.057 275.372 371.306 8.935  1.541  0.393  C21 A1AIG 21 
A1AIG C22 C22 C 0 1 N N N N N N 186.817 276.678 371.090 10.269 1.529  1.142  C22 A1AIG 22 
A1AIG C23 C23 C 0 1 N N N N N N 185.143 275.502 372.514 9.024  2.509  -0.789 C23 A1AIG 23 
A1AIG C24 C24 C 0 1 N N N N N N 191.379 258.511 370.551 -8.355 0.548  0.023  C24 A1AIG 24 
A1AIG F01 F1  F 0 1 N N N N N N 192.334 257.618 370.215 -8.449 -0.653 -0.688 F01 A1AIG 25 
A1AIG F02 F2  F 0 1 N N N N N N 190.622 258.752 369.456 -9.596 0.852  0.592  F02 A1AIG 26 
A1AIG F03 F3  F 0 1 N N N N N N 190.610 257.991 371.534 -7.977 1.576  -0.847 F03 A1AIG 27 
A1AIG N01 N1  N 0 1 Y N N N N N 189.193 266.867 371.095 0.179  1.365  -0.282 N01 A1AIG 28 
A1AIG N02 N2  N 0 1 Y N N N N N 191.192 260.869 371.399 -6.008 0.087  0.532  N02 A1AIG 29 
A1AIG N03 N3  N 0 1 Y N N N N N 190.244 260.788 372.370 -5.741 -0.981 -0.332 N03 A1AIG 30 
A1AIG N04 N4  N 0 1 N N N N N N 186.832 267.931 371.161 2.298  -0.426 0.113  N04 A1AIG 31 
A1AIG O01 O1  O 0 1 N N N N N N 187.015 274.369 371.542 8.646  0.227  -0.088 O01 A1AIG 32 
A1AIG O02 O2  O 0 1 N N N N N N 184.618 268.400 371.578 2.962  -2.459 -0.489 O02 A1AIG 33 
A1AIG H02 H1  H 0 1 N N N N N N 191.289 267.163 370.992 -0.523 3.261  -0.705 H02 A1AIG 34 
A1AIG H03 H2  H 0 1 N N N N N N 184.743 266.059 371.332 1.467  -2.862 0.652  H03 A1AIG 35 
A1AIG H04 H3  H 0 1 N N N N N N 185.103 263.606 371.474 -0.867 -3.611 0.818  H04 A1AIG 36 
A1AIG H05 H4  H 0 1 N N N N N N 187.391 262.681 371.469 -2.706 -2.050 0.472  H05 A1AIG 37 
A1AIG H06 H5  H 0 1 N N N N N N 191.738 264.729 371.148 -2.891 2.622  -0.563 H06 A1AIG 38 
A1AIG H07 H6  H 0 1 N N N N N N 191.819 262.383 370.019 -4.743 1.655  1.333  H07 A1AIG 39 
A1AIG H08 H7  H 0 1 N N N N N N 192.569 259.463 372.036 -7.234 1.341  1.683  H08 A1AIG 40 
A1AIG H09 H8  H 0 1 N N N N N N 192.801 260.082 370.365 -7.602 -0.396 1.807  H09 A1AIG 41 
A1AIG H10 H9  H 0 1 N N N N N N 188.826 262.225 373.091 -3.974 -1.639 -1.319 H10 A1AIG 42 
A1AIG H11 H10 H 0 1 N N N N N N 184.039 270.937 370.863 4.257  1.112  0.432  H11 A1AIG 43 
A1AIG H12 H11 H 0 1 N N N N N N 184.631 273.314 370.838 6.620  1.783  0.476  H12 A1AIG 44 
A1AIG H13 H12 H 0 1 N N N N N N 188.568 272.370 372.156 7.775  -2.162 -0.707 H13 A1AIG 45 
A1AIG H14 H13 H 0 1 N N N N N N 188.005 269.977 372.071 5.416  -2.849 -0.744 H14 A1AIG 46 
A1AIG H15 H14 H 0 1 N N N N N N 185.456 275.146 370.413 8.142  1.864  1.067  H15 A1AIG 47 
A1AIG H18 H15 H 0 1 N N N N N N 186.102 277.492 370.901 11.062 1.207  0.467  H18 A1AIG 48 
A1AIG H17 H16 H 0 1 N N N N N N 187.409 276.911 371.988 10.489 2.532  1.509  H17 A1AIG 49 
A1AIG H16 H17 H 0 1 N N N N N N 187.489 276.572 370.225 10.206 0.840  1.984  H16 A1AIG 50 
A1AIG H21 H18 H 0 1 N N N N N N 184.395 276.287 372.326 9.816  2.187  -1.464 H21 A1AIG 51 
A1AIG H19 H19 H 0 1 N N N N N N 184.632 274.544 372.692 8.073  2.518  -1.324 H19 A1AIG 52 
A1AIG H20 H20 H 0 1 N N N N N N 185.740 275.769 373.398 9.244  3.511  -0.423 H20 A1AIG 53 
A1AIG H01 H21 H 0 1 N N N N N N 187.701 268.379 370.950 2.530  0.503  0.269  H01 A1AIG 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 
A1AIG N01 C01 DOUB Y N 1  
A1AIG C02 N01 SING Y N 2  
A1AIG C03 C02 DOUB Y N 3  
A1AIG C05 C04 DOUB Y N 4  
A1AIG C06 C05 SING Y N 5  
A1AIG C07 C06 DOUB Y N 6  
A1AIG C08 C07 SING Y N 7  
A1AIG C09 C08 DOUB Y N 8  
A1AIG C10 C08 SING N N 9  
A1AIG C11 C10 DOUB Y N 10 
A1AIG N02 C11 SING Y N 11 
A1AIG C24 C12 SING N N 12 
A1AIG F01 C24 SING N N 13 
A1AIG F02 C24 SING N N 14 
A1AIG F03 C24 SING N N 15 
A1AIG C12 N02 SING N N 16 
A1AIG N03 N02 SING Y N 17 
A1AIG C13 N03 DOUB Y N 18 
A1AIG C04 C03 SING Y N 19 
A1AIG N04 C03 SING N N 20 
A1AIG C16 C15 DOUB Y N 21 
A1AIG C17 C16 SING Y N 22 
A1AIG C18 C17 DOUB Y N 23 
A1AIG C20 C19 DOUB Y N 24 
A1AIG C19 C18 SING Y N 25 
A1AIG O01 C18 SING N N 26 
A1AIG C21 O01 SING N N 27 
A1AIG C22 C21 SING N N 28 
A1AIG C23 C21 SING N N 29 
A1AIG C15 C14 SING N N 30 
A1AIG O02 C14 DOUB N N 31 
A1AIG C14 N04 SING N N 32 
A1AIG C01 C09 SING Y N 33 
A1AIG C02 C07 SING Y N 34 
A1AIG C10 C13 SING Y N 35 
A1AIG C15 C20 SING Y N 36 
A1AIG C01 H02 SING N N 37 
A1AIG C04 H03 SING N N 38 
A1AIG C05 H04 SING N N 39 
A1AIG C06 H05 SING N N 40 
A1AIG C09 H06 SING N N 41 
A1AIG C11 H07 SING N N 42 
A1AIG C12 H08 SING N N 43 
A1AIG C12 H09 SING N N 44 
A1AIG C13 H10 SING N N 45 
A1AIG C16 H11 SING N N 46 
A1AIG C17 H12 SING N N 47 
A1AIG C19 H13 SING N N 48 
A1AIG C20 H14 SING N N 49 
A1AIG C21 H15 SING N N 50 
A1AIG C22 H18 SING N N 51 
A1AIG C22 H17 SING N N 52 
A1AIG C22 H16 SING N N 53 
A1AIG C23 H21 SING N N 54 
A1AIG C23 H19 SING N N 55 
A1AIG C23 H20 SING N N 56 
A1AIG N04 H01 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 
A1AIG SMILES           ACDLabs              12.01 "FC(F)(F)Cn1cc(cn1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1"                                                                                                      
A1AIG InChI            InChI                1.06  "InChI=1S/C24H21F3N4O2/c1-15(2)33-18-8-6-16(7-9-18)23(32)30-21-5-3-4-20-19(10-11-28-22(20)21)17-12-29-31(13-17)14-24(25,26)27/h3-13,15H,14H2,1-2H3,(H,30,32)" 
A1AIG InChIKey         InChI                1.06  BYJFUIUIQRINQL-UHFFFAOYSA-N                                                                                                                                   
A1AIG SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F)(F)F)c4"                                                                                                    
A1AIG SMILES           CACTVS               3.385 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F)(F)F)c4"                                                                                                    
A1AIG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4cnn(c4)CC(F)(F)F"                                                                                                      
A1AIG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4cnn(c4)CC(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 
A1AIG "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide" 
A1AIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-propan-2-yloxy-~{N}-[4-[1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]quinolin-8-yl]benzamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AIG "Create component" 2024-03-18 RCSB 
A1AIG "Initial release"  2025-03-19 RCSB 
# 
