data_A1AIF
# 
_chem_comp.id                                    A1AIF 
_chem_comp.name                                  "(5M)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-18 
_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                        394.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIF 
_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        9B1A 
_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 
A1AIF C01 C1  C 0 1 Y N N N N N 190.631 266.560 370.718 1.460  -2.421 -0.544 C01 A1AIF 1  
A1AIF C02 C2  C 0 1 Y N N N N N 188.385 266.105 371.074 0.982  -0.194 -0.138 C02 A1AIF 2  
A1AIF C03 C3  C 0 1 Y N N N N N 187.141 266.640 371.294 0.034  0.842  0.016  C03 A1AIF 3  
A1AIF C04 C4  C 0 1 Y N N N N N 186.058 265.822 371.427 0.467  2.122  0.286  C04 A1AIF 4  
A1AIF C05 C5  C 0 1 Y N N N N N 186.208 264.454 371.399 1.823  2.405  0.407  C05 A1AIF 5  
A1AIF C06 C6  C 0 1 Y N N N N N 187.477 263.916 371.194 2.759  1.424  0.263  C06 A1AIF 6  
A1AIF C07 C7  C 0 1 Y N N N N N 188.600 264.738 371.020 2.358  0.110  -0.011 C07 A1AIF 7  
A1AIF C08 C8  C 0 1 Y N N N N N 189.889 264.299 370.821 3.307  -0.933 -0.166 C08 A1AIF 8  
A1AIF C09 C9  C 0 1 Y N N N N N 190.892 265.207 370.655 2.829  -2.209 -0.436 C09 A1AIF 9  
A1AIF C10 C10 C 0 1 Y N N N N N 190.265 262.819 370.720 4.758  -0.670 -0.043 C10 A1AIF 10 
A1AIF C11 C11 C 0 1 Y N N N N N 191.302 262.286 371.469 5.350  0.378  -0.752 C11 A1AIF 11 
A1AIF C12 C12 C 0 1 Y N N N N N 190.974 260.199 370.490 7.425  -0.121 0.129  C12 A1AIF 12 
A1AIF C13 C13 C 0 1 Y N N N N N 189.953 260.722 369.720 6.905  -1.182 0.872  C13 A1AIF 13 
A1AIF C14 C14 C 0 1 Y N N N N N 189.625 262.026 369.828 5.555  -1.465 0.789  C14 A1AIF 14 
A1AIF C15 C15 C 0 1 N N N N N N 191.305 258.723 370.322 8.823  0.180  0.208  C15 A1AIF 15 
A1AIF C16 C16 C 0 1 N N N N N N 185.842 268.785 371.863 -2.306 1.651  0.058  C16 A1AIF 16 
A1AIF C17 C17 C 0 1 Y N N N N N 186.216 270.261 371.874 -3.697 1.098  -0.119 C17 A1AIF 17 
A1AIF C18 C18 C 0 1 Y N N N N N 185.365 271.162 371.257 -4.392 0.618  0.976  C18 A1AIF 18 
A1AIF C19 C19 C 0 1 Y N N N N N 185.675 272.502 371.223 -5.668 0.111  0.817  C19 A1AIF 19 
A1AIF C20 C20 C 0 1 Y N N N N N 186.828 272.970 371.836 -6.251 0.084  -0.442 C20 A1AIF 20 
A1AIF C21 C21 C 0 1 Y N N N N N 187.677 272.068 372.462 -5.551 0.567  -1.538 C21 A1AIF 21 
A1AIF C22 C22 C 0 1 Y N N N N N 187.372 270.718 372.489 -4.278 1.078  -1.373 C22 A1AIF 22 
A1AIF C23 C23 C 0 1 N N N N N N 186.223 275.294 371.457 -8.120 -1.002 0.548  C23 A1AIF 23 
A1AIF C24 C24 C 0 1 N N N N N N 185.142 275.482 372.514 -8.786 0.091  1.386  C24 A1AIF 24 
A1AIF C25 C25 C 0 1 N N N N N N 186.904 276.627 371.172 -9.175 -2.015 0.099  C25 A1AIF 25 
A1AIF N01 N1  N 0 1 Y N N N N N 189.380 266.981 370.923 0.595  -1.446 -0.399 N01 A1AIF 26 
A1AIF N02 N2  N 0 1 Y N N N N N 191.640 260.983 371.363 6.638  0.616  -0.648 N02 A1AIF 27 
A1AIF N03 N3  N 0 1 N N N N N N 191.542 257.628 370.187 9.932  0.418  0.271  N03 A1AIF 28 
A1AIF N04 N4  N 0 1 N N N N N N 186.984 268.079 371.315 -1.328 0.572  -0.103 N04 A1AIF 29 
A1AIF O01 O1  O 0 1 N N N N N N 187.177 274.327 371.810 -7.505 -0.414 -0.600 O01 A1AIF 30 
A1AIF H01 H1  H 0 1 N N N N N N 191.433 267.274 370.602 1.098  -3.415 -0.759 H01 A1AIF 31 
A1AIF H02 H2  H 0 1 N N N N N N 185.075 266.251 371.555 -0.256 2.916  0.404  H02 A1AIF 32 
A1AIF H03 H3  H 0 1 N N N N N N 185.354 263.807 371.534 2.140  3.415  0.619  H03 A1AIF 33 
A1AIF H04 H4  H 0 1 N N N N N N 187.598 262.843 371.169 3.809  1.659  0.359  H04 A1AIF 34 
A1AIF H05 H5  H 0 1 N N N N N N 191.900 264.864 370.473 3.518  -3.032 -0.561 H05 A1AIF 35 
A1AIF H06 H6  H 0 1 N N N N N N 191.849 262.923 372.148 4.743  0.999  -1.394 H06 A1AIF 36 
A1AIF H07 H7  H 0 1 N N N N N N 189.417 260.086 369.031 7.550  -1.775 1.504  H07 A1AIF 37 
A1AIF H08 H8  H 0 1 N N N N N N 188.849 262.439 369.201 5.125  -2.280 1.353  H08 A1AIF 38 
A1AIF H11 H9  H 0 1 N N N N N N 184.955 268.622 371.233 -2.124 2.421  -0.692 H11 A1AIF 39 
A1AIF H10 H10 H 0 1 N N N N N N 185.634 268.437 372.886 -2.210 2.082  1.054  H10 A1AIF 40 
A1AIF H12 H11 H 0 1 N N N N N N 184.452 270.811 370.799 -3.938 0.638  1.955  H12 A1AIF 41 
A1AIF H13 H12 H 0 1 N N N N N N 185.017 273.193 370.717 -6.210 -0.265 1.672  H13 A1AIF 42 
A1AIF H14 H13 H 0 1 N N N N N N 188.583 272.422 372.932 -6.003 0.548  -2.519 H14 A1AIF 43 
A1AIF H15 H14 H 0 1 N N N N N N 188.032 270.023 372.987 -3.735 1.459  -2.225 H15 A1AIF 44 
A1AIF H16 H15 H 0 1 N N N N N N 185.723 274.977 370.530 -7.362 -1.508 1.146  H16 A1AIF 45 
A1AIF H19 H16 H 0 1 N N N N N N 184.429 276.250 372.178 -8.034 0.813  1.705  H19 A1AIF 46 
A1AIF H17 H17 H 0 1 N N N N N N 184.611 274.531 372.668 -9.543 0.597  0.787  H17 A1AIF 47 
A1AIF H18 H18 H 0 1 N N N N N N 185.605 275.801 373.459 -9.255 -0.357 2.261  H18 A1AIF 48 
A1AIF H22 H19 H 0 1 N N N N N N 186.146 277.375 370.897 -9.933 -1.509 -0.500 H22 A1AIF 49 
A1AIF H21 H20 H 0 1 N N N N N N 187.442 276.963 372.071 -8.701 -2.793 -0.498 H21 A1AIF 50 
A1AIF H20 H21 H 0 1 N N N N N N 187.616 276.505 370.343 -9.644 -2.463 0.975  H20 A1AIF 51 
A1AIF H09 H22 H 0 1 N N N N N N 187.777 268.426 371.816 -1.629 -0.331 -0.293 H09 A1AIF 52 
# 
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 
A1AIF C01 N01 DOUB Y N 1  
A1AIF C01 C09 SING Y N 2  
A1AIF N01 C02 SING Y N 3  
A1AIF C02 C03 DOUB Y N 4  
A1AIF C02 C07 SING Y N 5  
A1AIF C03 C04 SING Y N 6  
A1AIF C03 N04 SING N N 7  
A1AIF C04 C05 DOUB Y N 8  
A1AIF C05 C06 SING Y N 9  
A1AIF C06 C07 DOUB Y N 10 
A1AIF C07 C08 SING Y N 11 
A1AIF C08 C09 DOUB Y N 12 
A1AIF C08 C10 SING N N 13 
A1AIF C10 C11 DOUB Y N 14 
A1AIF C10 C14 SING Y N 15 
A1AIF C11 N02 SING Y N 16 
A1AIF N02 C12 DOUB Y N 17 
A1AIF C12 C13 SING Y N 18 
A1AIF C12 C15 SING N N 19 
A1AIF C13 C14 DOUB Y N 20 
A1AIF C15 N03 TRIP N N 21 
A1AIF N04 C16 SING N N 22 
A1AIF C16 C17 SING N N 23 
A1AIF C17 C18 DOUB Y N 24 
A1AIF C17 C22 SING Y N 25 
A1AIF C18 C19 SING Y N 26 
A1AIF C19 C20 DOUB Y N 27 
A1AIF C20 C21 SING Y N 28 
A1AIF C20 O01 SING N N 29 
A1AIF C21 C22 DOUB Y N 30 
A1AIF O01 C23 SING N N 31 
A1AIF C23 C24 SING N N 32 
A1AIF C23 C25 SING N N 33 
A1AIF C01 H01 SING N N 34 
A1AIF C04 H02 SING N N 35 
A1AIF C05 H03 SING N N 36 
A1AIF C06 H04 SING N N 37 
A1AIF C09 H05 SING N N 38 
A1AIF C11 H06 SING N N 39 
A1AIF C13 H07 SING N N 40 
A1AIF C14 H08 SING N N 41 
A1AIF C16 H11 SING N N 42 
A1AIF C16 H10 SING N N 43 
A1AIF C18 H12 SING N N 44 
A1AIF C19 H13 SING N N 45 
A1AIF C21 H14 SING N N 46 
A1AIF C22 H15 SING N N 47 
A1AIF C23 H16 SING N N 48 
A1AIF C24 H19 SING N N 49 
A1AIF C24 H17 SING N N 50 
A1AIF C24 H18 SING N N 51 
A1AIF C25 H22 SING N N 52 
A1AIF C25 H21 SING N N 53 
A1AIF C25 H20 SING N N 54 
A1AIF N04 H09 SING N N 55 
# 
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 
A1AIF SMILES           ACDLabs              12.01 "N#Cc1ccc(cn1)c1ccnc2c1cccc2NCc1ccc(OC(C)C)cc1"                                                                                               
A1AIF InChI            InChI                1.06  "InChI=1S/C25H22N4O/c1-17(2)30-21-10-6-18(7-11-21)15-29-24-5-3-4-23-22(12-13-27-25(23)24)19-8-9-20(14-26)28-16-19/h3-13,16-17,29H,15H2,1-2H3" 
A1AIF InChIKey         InChI                1.06  XKGFZUSEGLYHKC-UHFFFAOYSA-N                                                                                                                   
A1AIF SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ccc(CNc2cccc3c(ccnc23)c4ccc(nc4)C#N)cc1"                                                                                             
A1AIF SMILES           CACTVS               3.385 "CC(C)Oc1ccc(CNc2cccc3c(ccnc23)c4ccc(nc4)C#N)cc1"                                                                                             
A1AIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4ccc(nc4)C#N"                                                                                               
A1AIF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc3c4ccc(nc4)C#N"                                                                                               
# 
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 
A1AIF "SYSTEMATIC NAME" ACDLabs              12.01 "(5M)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile" 
A1AIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[8-[(4-propan-2-yloxyphenyl)methylamino]quinolin-4-yl]pyridine-2-carbonitrile"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AIF "Create component" 2024-03-18 RCSB 
A1AIF "Initial release"  2025-03-19 RCSB 
# 
