data_A1AIE
# 
_chem_comp.id                                    A1AIE 
_chem_comp.name                                  "N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 N3 O2 S" 
_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                        417.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIE 
_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        9B19 
_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 
A1AIE C01  C1  C 0 1 Y N N N N N 190.151 266.815 371.121 -1.520  2.574  -0.594 C01  A1AIE 1  
A1AIE C03  C2  C 0 1 Y N N N N N 187.870 266.209 371.176 -0.958  0.421  0.061  C03  A1AIE 2  
A1AIE C04  C3  C 0 1 Y N N N N N 186.543 266.689 371.186 0.028   -0.557 0.317  C04  A1AIE 3  
A1AIE C05  C4  C 0 1 Y N N N N N 185.469 265.808 371.221 -0.355  -1.811 0.741  C05  A1AIE 4  
A1AIE C06  C5  C 0 1 Y N N N N N 185.731 264.438 371.212 -1.698  -2.125 0.918  C06  A1AIE 5  
A1AIE C07  C6  C 0 1 Y N N N N N 187.044 263.979 371.176 -2.671  -1.200 0.677  C07  A1AIE 6  
A1AIE C08  C7  C 0 1 Y N N N N N 188.144 264.894 371.178 -2.320  0.084  0.247  C08  A1AIE 7  
A1AIE C09  C8  C 0 1 Y N N N N N 189.491 264.519 371.071 -3.333  1.108  -0.016 C09  A1AIE 8  
A1AIE C10  C9  C 0 1 Y N N N N N 190.463 265.465 371.107 -2.881  2.355  -0.446 C10  A1AIE 9  
A1AIE C11  C10 C 0 1 Y N N N N N 190.047 263.119 371.182 -4.769  0.829  0.156  C11  A1AIE 10 
A1AIE C12  C11 C 0 1 Y N N N N N 191.172 262.532 370.541 -5.637  1.600  0.848  C12  A1AIE 11 
A1AIE C13  C12 C 0 1 Y N N N N N 191.440 261.151 371.118 -6.932  1.133  0.868  C13  A1AIE 12 
A1AIE C14  C13 C 0 1 Y N N N N N 190.574 260.924 372.223 -7.134  -0.009 0.201  C14  A1AIE 13 
A1AIE C15  C14 C 0 1 N N N N N N 190.533 259.667 373.092 -8.458  -0.718 0.076  C15  A1AIE 14 
A1AIE C19  C15 C 0 1 N N N N N N 185.435 268.991 371.698 2.264   -1.241 -0.108 C19  A1AIE 15 
A1AIE C21  C16 C 0 1 Y N N N N N 185.739 270.485 371.710 3.707   -0.940 -0.169 C21  A1AIE 16 
A1AIE C22  C17 C 0 1 Y N N N N N 186.986 270.891 372.160 4.161   0.365  0.040  C22  A1AIE 17 
A1AIE C23  C18 C 0 1 Y N N N N N 187.328 272.234 372.178 5.508   0.642  -0.017 C23  A1AIE 18 
A1AIE C24  C19 C 0 1 Y N N N N N 186.419 273.164 371.719 6.418   -0.376 -0.282 C24  A1AIE 19 
A1AIE C25  C20 C 0 1 Y N N N N N 185.190 272.746 371.229 5.971   -1.675 -0.490 C25  A1AIE 20 
A1AIE C26  C21 C 0 1 Y N N N N N 184.839 271.412 371.227 4.625   -1.961 -0.429 C26  A1AIE 21 
A1AIE C28  C22 C 0 1 N N N N N N 185.803 275.512 371.549 8.145   1.233  -0.010 C28  A1AIE 22 
A1AIE C29  C23 C 0 1 N N N N N N 186.560 276.796 371.270 8.296   1.363  1.507  C29  A1AIE 23 
A1AIE C30  C24 C 0 1 N N N N N N 184.975 275.673 372.813 9.482   1.545  -0.685 C30  A1AIE 24 
A1AIE N02  N1  N 0 1 Y N N N N N 188.853 267.169 371.156 -0.625  1.648  -0.350 N02  A1AIE 25 
A1AIE N16  N2  N 0 1 N N N N N N 190.463 260.098 374.475 -9.165  -0.228 -1.115 N16  A1AIE 26 
A1AIE N18  N3  N 0 1 N N N N N N 186.503 268.135 371.239 1.380   -0.255 0.143  N18  A1AIE 27 
A1AIE O20  O1  O 0 1 N N N N N N 184.405 268.566 372.056 1.872   -2.378 -0.285 O20  A1AIE 28 
A1AIE O27  O2  O 0 1 N N N N N N 186.787 274.517 371.715 7.745   -0.099 -0.337 O27  A1AIE 29 
A1AIE S17  S1  S 0 1 Y N N N N N 189.604 262.187 372.425 -5.622  -0.556 -0.514 S17  A1AIE 30 
A1AIE H011 H1  H 0 0 N N N N N N 190.929 267.564 371.104 -1.184  3.544  -0.928 H011 A1AIE 31 
A1AIE H051 H2  H 0 0 N N N N N N 184.454 266.176 371.254 0.398   -2.560 0.937  H051 A1AIE 32 
A1AIE H061 H3  H 0 0 N N N N N N 184.914 263.733 371.233 -1.975  -3.115 1.250  H061 A1AIE 33 
A1AIE H071 H4  H 0 0 N N N N N N 187.236 262.917 371.146 -3.710  -1.458 0.818  H071 A1AIE 34 
A1AIE H101 H5  H 0 0 N N N N N N 191.499 265.160 371.125 -3.586  3.144  -0.662 H101 A1AIE 35 
A1AIE H121 H6  H 0 0 N N N N N N 191.752 262.999 369.758 -5.338  2.510  1.346  H121 A1AIE 36 
A1AIE H131 H7  H 0 0 N N N N N N 192.174 260.451 370.746 -7.727  1.651  1.384  H131 A1AIE 37 
A1AIE H151 H8  H 0 0 N N N N N N 191.442 259.068 372.930 -8.288  -1.791 -0.018 H151 A1AIE 38 
A1AIE H152 H9  H 0 0 N N N N N N 189.647 259.065 372.841 -9.060  -0.522 0.962  H152 A1AIE 39 
A1AIE H221 H10 H 0 0 N N N N N N 187.698 270.153 372.500 3.455   1.157  0.245  H221 A1AIE 40 
A1AIE H231 H11 H 0 0 N N N N N N 188.293 272.548 372.547 5.859   1.650  0.143  H231 A1AIE 41 
A1AIE H251 H12 H 0 0 N N N N N N 184.496 273.478 370.842 6.681   -2.463 -0.696 H251 A1AIE 42 
A1AIE H261 H13 H 0 0 N N N N N N 183.875 271.099 370.853 4.280   -2.972 -0.586 H261 A1AIE 43 
A1AIE H281 H14 H 0 0 N N N N N N 185.142 275.281 370.701 7.389   1.936  -0.361 H281 A1AIE 44 
A1AIE H293 H15 H 0 0 N N N N N N 185.845 277.620 371.129 7.343   1.141  1.987  H293 A1AIE 45 
A1AIE H292 H16 H 0 0 N N N N N N 187.220 277.024 372.120 9.052   0.660  1.858  H292 A1AIE 46 
A1AIE H291 H17 H 0 0 N N N N N N 187.164 276.675 370.359 8.601   2.379  1.756  H291 A1AIE 47 
A1AIE H303 H18 H 0 0 N N N N N N 184.216 276.454 372.658 9.374   1.452  -1.765 H303 A1AIE 48 
A1AIE H301 H19 H 0 0 N N N N N N 184.478 274.721 373.049 9.787   2.561  -0.435 H301 A1AIE 49 
A1AIE H302 H20 H 0 0 N N N N N N 185.632 275.961 373.647 10.238  0.842  -0.334 H302 A1AIE 50 
A1AIE H162 H21 H 0 0 N N N N N N 190.435 259.297 375.073 -8.599  -0.340 -1.943 H162 A1AIE 51 
A1AIE H1   H22 H 0 1 N N N N N N 191.269 260.649 374.694 -10.056 -0.689 -1.221 H1   A1AIE 52 
A1AIE H181 H24 H 0 0 N N N N N N 187.325 268.603 370.914 1.683   0.665  0.203  H181 A1AIE 53 
# 
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 
A1AIE N02 C01  DOUB Y N 1  
A1AIE C03 N02  SING Y N 2  
A1AIE C04 C03  DOUB Y N 3  
A1AIE C06 C05  DOUB Y N 4  
A1AIE C07 C06  SING Y N 5  
A1AIE C08 C07  DOUB Y N 6  
A1AIE C09 C08  SING Y N 7  
A1AIE C10 C09  DOUB Y N 8  
A1AIE C11 C09  SING N N 9  
A1AIE C12 C11  DOUB Y N 10 
A1AIE C13 C12  SING Y N 11 
A1AIE C14 C13  DOUB Y N 12 
A1AIE N16 C15  SING N N 13 
A1AIE C15 C14  SING N N 14 
A1AIE S17 C14  SING Y N 15 
A1AIE C05 C04  SING Y N 16 
A1AIE N18 C04  SING N N 17 
A1AIE O20 C19  DOUB N N 18 
A1AIE C21 C19  SING N N 19 
A1AIE C22 C21  DOUB Y N 20 
A1AIE C23 C22  SING Y N 21 
A1AIE C24 C23  DOUB Y N 22 
A1AIE C26 C25  DOUB Y N 23 
A1AIE C25 C24  SING Y N 24 
A1AIE O27 C24  SING N N 25 
A1AIE C28 O27  SING N N 26 
A1AIE C29 C28  SING N N 27 
A1AIE C30 C28  SING N N 28 
A1AIE C19 N18  SING N N 29 
A1AIE C01 C10  SING Y N 30 
A1AIE C03 C08  SING Y N 31 
A1AIE C11 S17  SING Y N 32 
A1AIE C21 C26  SING Y N 33 
A1AIE C01 H011 SING N N 34 
A1AIE C05 H051 SING N N 35 
A1AIE C06 H061 SING N N 36 
A1AIE C07 H071 SING N N 37 
A1AIE C10 H101 SING N N 38 
A1AIE C12 H121 SING N N 39 
A1AIE C13 H131 SING N N 40 
A1AIE C15 H151 SING N N 41 
A1AIE C15 H152 SING N N 42 
A1AIE C22 H221 SING N N 43 
A1AIE C23 H231 SING N N 44 
A1AIE C25 H251 SING N N 45 
A1AIE C26 H261 SING N N 46 
A1AIE C28 H281 SING N N 47 
A1AIE C29 H293 SING N N 48 
A1AIE C29 H292 SING N N 49 
A1AIE C29 H291 SING N N 50 
A1AIE C30 H303 SING N N 51 
A1AIE C30 H301 SING N N 52 
A1AIE C30 H302 SING N N 53 
A1AIE N16 H162 SING N N 54 
A1AIE N16 H1   SING N N 55 
A1AIE N18 H181 SING N N 56 
# 
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 
A1AIE SMILES           ACDLabs              12.01 "NCc1ccc(s1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1"                                                                                                      
A1AIE InChI            InChI                1.06  "InChI=1S/C24H23N3O2S/c1-15(2)29-17-8-6-16(7-9-17)24(28)27-21-5-3-4-20-19(12-13-26-23(20)21)22-11-10-18(14-25)30-22/h3-13,15H,14,25H2,1-2H3,(H,27,28)" 
A1AIE InChIKey         InChI                1.06  ZHPRIQJGWCNUFC-UHFFFAOYSA-N                                                                                                                            
A1AIE SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4sc(CN)cc4"                                                                                                    
A1AIE SMILES           CACTVS               3.385 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4sc(CN)cc4"                                                                                                    
A1AIE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4ccc(s4)CN"                                                                                                      
A1AIE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4ccc(s4)CN"                                                                                                      
# 
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 
A1AIE "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide" 
A1AIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl]-4-propan-2-yloxy-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 
A1AIE "Create component" 2024-03-18 RCSB 
A1AIE "Initial release"  2025-03-19 RCSB 
# 
