data_A1EN5
# 
_chem_comp.id                                    A1EN5 
_chem_comp.name                                  "~{N}-[5-(4-oxidanylidene-3-propyl-quinazolin-6-yl)pyridin-2-yl]pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        364.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EN5 
_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        9U4S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EN5 C4  C1  C 0 1 N N N N N N 61.034 -9.805  -21.347 5.856   -0.528 0.180  C4  A1EN5 1  
A1EN5 C14 C2  C 0 1 N N N N N N 51.508 -15.008 -25.392 -5.166  -0.034 0.018  C14 A1EN5 2  
A1EN5 C5  C3  C 0 1 Y N N N N N 57.688 -11.152 -23.377 1.745   -0.322 0.159  C5  A1EN5 3  
A1EN5 C6  C4  C 0 1 Y N N N N N 56.880 -12.085 -22.780 1.030   -1.499 -0.025 C6  A1EN5 4  
A1EN5 C11 C5  C 0 1 Y N N N N N 54.090 -14.363 -23.898 -2.566  -2.566 -0.221 C11 A1EN5 5  
A1EN5 C7  C6  C 0 1 Y N N N N N 57.214 -12.513 -21.462 1.702   -2.714 -0.200 C7  A1EN5 6  
A1EN5 C8  C7  C 0 1 Y N N N N N 58.312 -12.049 -20.806 3.065   -2.770 -0.167 C8  A1EN5 7  
A1EN5 C9  C8  C 0 1 Y N N N N N 55.663 -12.598 -23.462 -0.453  -1.467 -0.035 C9  A1EN5 8  
A1EN5 C10 C9  C 0 1 Y N N N N N 55.232 -13.906 -23.283 -1.187  -2.645 -0.219 C10 A1EN5 9  
A1EN5 C12 C10 C 0 1 Y N N N N N 53.378 -13.484 -24.711 -3.176  -1.327 -0.047 C12 A1EN5 10 
A1EN5 C13 C11 C 0 1 Y N N N N N 54.871 -11.802 -24.280 -1.135  -0.264 0.128  C13 A1EN5 11 
A1EN5 N1  N1  N 0 1 N N N N N N 60.287 -10.656 -20.745 5.163   -1.615 0.021  N1  A1EN5 12 
A1EN5 N2  N2  N 0 1 N N N N N N 60.816 -9.297  -22.607 5.295   0.698  0.348  N2  A1EN5 13 
A1EN5 C3  C12 C 0 1 Y N N N N N 59.160 -11.110 -21.428 3.807   -1.598 0.005  C3  A1EN5 14 
A1EN5 N3  N3  N 0 1 Y N N N N N 53.755 -12.214 -24.899 -2.452  -0.231 0.120  N3  A1EN5 15 
A1EN5 C1  C13 C 0 1 N N N N N N 59.716 -9.691  -23.364 3.950   0.845  0.356  C1  A1EN5 16 
A1EN5 C15 C14 C 0 1 N N N N N N 50.041 -14.911 -25.745 -6.665  0.069  -0.098 C15 A1EN5 17 
A1EN5 C16 C15 C 0 1 N N N N N N 49.207 -14.215 -24.711 -7.084  1.537  0.007  C16 A1EN5 18 
A1EN5 C17 C16 C 0 1 N N N N N N 47.958 -15.001 -24.335 -8.606  1.642  -0.111 C17 A1EN5 19 
A1EN5 C18 C17 C 0 1 N N N N N N 46.958 -14.272 -23.465 -9.026  3.109  -0.005 C18 A1EN5 20 
A1EN5 C19 C18 C 0 1 N N N N N N 61.763 -8.330  -23.197 6.155   1.872  0.521  C19 A1EN5 21 
A1EN5 C2  C19 C 0 1 Y N N N N N 58.840 -10.660 -22.730 3.136   -0.365 0.167  C2  A1EN5 22 
A1EN5 C20 C20 C 0 1 N N N N N N 61.216 -6.924  -23.268 6.468   2.482  -0.847 C20 A1EN5 23 
A1EN5 C21 C21 C 0 1 N N N N N N 62.019 -6.086  -24.241 7.365   3.707  -0.666 C21 A1EN5 24 
A1EN5 N4  N4  N 0 1 N N N N N N 52.184 -13.821 -25.379 -4.566  -1.240 -0.047 N4  A1EN5 25 
A1EN5 O1  O1  O 0 1 N N N N N N 52.050 -16.078 -25.156 -4.499  0.967  0.170  O1  A1EN5 26 
A1EN5 O2  O2  O 0 1 N N N N N N 59.540 -9.241  -24.486 3.434   1.938  0.502  O2  A1EN5 27 
A1EN5 H1  H1  H 0 1 N N N N N N 61.910 -9.457  -20.819 6.933   -0.603 0.185  H1  A1EN5 28 
A1EN5 H2  H2  H 0 1 N N N N N N 57.437 -10.787 -24.362 1.228   0.617  0.294  H2  A1EN5 29 
A1EN5 H3  H3  H 0 1 N N N N N N 53.753 -15.379 -23.754 -3.164  -3.454 -0.361 H3  A1EN5 30 
A1EN5 H4  H4  H 0 1 N N N N N N 56.574 -13.229 -20.968 1.134   -3.621 -0.342 H4  A1EN5 31 
A1EN5 H5  H5  H 0 1 N N N N N N 58.534 -12.400 -19.809 3.570   -3.714 -0.304 H5  A1EN5 32 
A1EN5 H6  H6  H 0 1 N N N N N N 55.801 -14.573 -22.653 -0.687  -3.592 -0.356 H6  A1EN5 33 
A1EN5 H7  H7  H 0 1 N N N N N N 55.176 -10.777 -24.428 -0.578  0.650  0.271  H7  A1EN5 34 
A1EN5 H8  H8  H 0 1 N N N N N N 49.949 -14.359 -26.692 -6.983  -0.331 -1.061 H8  A1EN5 35 
A1EN5 H9  H9  H 0 1 N N N N N N 49.649 -15.930 -25.876 -7.132  -0.501 0.705  H9  A1EN5 36 
A1EN5 H10 H10 H 0 1 N N N N N N 49.817 -14.070 -23.807 -6.766  1.937  0.970  H10 A1EN5 37 
A1EN5 H11 H11 H 0 1 N N N N N N 48.900 -13.236 -25.107 -6.617  2.107  -0.796 H11 A1EN5 38 
A1EN5 H12 H12 H 0 1 N N N N N N 47.448 -15.290 -25.266 -8.924  1.241  -1.073 H12 A1EN5 39 
A1EN5 H13 H13 H 0 1 N N N N N N 48.278 -15.905 -23.796 -9.073  1.072  0.692  H13 A1EN5 40 
A1EN5 H14 H14 H 0 1 N N N N N N 46.102 -14.931 -23.258 -8.707  3.510  0.957  H14 A1EN5 41 
A1EN5 H15 H15 H 0 1 N N N N N N 47.437 -13.985 -22.517 -8.559  3.679  -0.809 H15 A1EN5 42 
A1EN5 H16 H16 H 0 1 N N N N N N 46.608 -13.369 -23.987 -10.110 3.184  -0.090 H16 A1EN5 43 
A1EN5 H17 H17 H 0 1 N N N N N N 62.009 -8.661  -24.217 5.643   2.609  1.139  H17 A1EN5 44 
A1EN5 H18 H18 H 0 1 N N N N N N 62.677 -8.318  -22.585 7.084   1.573  1.007  H18 A1EN5 45 
A1EN5 H19 H19 H 0 1 N N N N N N 61.267 -6.466  -22.269 6.980   1.745  -1.465 H19 A1EN5 46 
A1EN5 H20 H20 H 0 1 N N N N N N 60.168 -6.960  -23.602 5.538   2.780  -1.332 H20 A1EN5 47 
A1EN5 H21 H21 H 0 1 N N N N N N 61.605 -5.068  -24.277 6.853   4.445  -0.048 H21 A1EN5 48 
A1EN5 H22 H22 H 0 1 N N N N N N 63.067 -6.044  -23.910 8.294   3.409  -0.180 H22 A1EN5 49 
A1EN5 H23 H23 H 0 1 N N N N N N 61.969 -6.538  -25.242 7.588   4.142  -1.640 H23 A1EN5 50 
A1EN5 H24 H24 H 0 1 N N N N N N 51.773 -13.087 -25.920 -5.103  -2.046 -0.095 H24 A1EN5 51 
# 
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 
A1EN5 C15 C14 SING N N 1  
A1EN5 C15 C16 SING N N 2  
A1EN5 C14 N4  SING N N 3  
A1EN5 C14 O1  DOUB N N 4  
A1EN5 N4  C12 SING N N 5  
A1EN5 N3  C12 DOUB Y N 6  
A1EN5 N3  C13 SING Y N 7  
A1EN5 C16 C17 SING N N 8  
A1EN5 C12 C11 SING Y N 9  
A1EN5 O2  C1  DOUB N N 10 
A1EN5 C17 C18 SING N N 11 
A1EN5 C13 C9  DOUB Y N 12 
A1EN5 C21 C20 SING N N 13 
A1EN5 C11 C10 DOUB Y N 14 
A1EN5 C9  C10 SING Y N 15 
A1EN5 C9  C6  SING N N 16 
A1EN5 C5  C6  DOUB Y N 17 
A1EN5 C5  C2  SING Y N 18 
A1EN5 C1  C2  SING N N 19 
A1EN5 C1  N2  SING N N 20 
A1EN5 C20 C19 SING N N 21 
A1EN5 C19 N2  SING N N 22 
A1EN5 C6  C7  SING Y N 23 
A1EN5 C2  C3  DOUB Y N 24 
A1EN5 N2  C4  SING N N 25 
A1EN5 C7  C8  DOUB Y N 26 
A1EN5 C3  C8  SING Y N 27 
A1EN5 C3  N1  SING N N 28 
A1EN5 C4  N1  DOUB N N 29 
A1EN5 C4  H1  SING N N 30 
A1EN5 C5  H2  SING N N 31 
A1EN5 C11 H3  SING N N 32 
A1EN5 C7  H4  SING N N 33 
A1EN5 C8  H5  SING N N 34 
A1EN5 C10 H6  SING N N 35 
A1EN5 C13 H7  SING N N 36 
A1EN5 C15 H8  SING N N 37 
A1EN5 C15 H9  SING N N 38 
A1EN5 C16 H10 SING N N 39 
A1EN5 C16 H11 SING N N 40 
A1EN5 C17 H12 SING N N 41 
A1EN5 C17 H13 SING N N 42 
A1EN5 C18 H14 SING N N 43 
A1EN5 C18 H15 SING N N 44 
A1EN5 C18 H16 SING N N 45 
A1EN5 C19 H17 SING N N 46 
A1EN5 C19 H18 SING N N 47 
A1EN5 C20 H19 SING N N 48 
A1EN5 C20 H20 SING N N 49 
A1EN5 C21 H21 SING N N 50 
A1EN5 C21 H22 SING N N 51 
A1EN5 C21 H23 SING N N 52 
A1EN5 N4  H24 SING N N 53 
# 
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 
A1EN5 InChI            InChI                1.06  "InChI=1S/C21H24N4O2/c1-3-5-6-20(26)24-19-10-8-16(13-22-19)15-7-9-18-17(12-15)21(27)25(11-4-2)14-23-18/h7-10,12-14H,3-6,11H2,1-2H3,(H,22,24,26)" 
A1EN5 InChIKey         InChI                1.06  CMSIAWXDJIGAGC-UHFFFAOYSA-N                                                                                                                      
A1EN5 SMILES_CANONICAL CACTVS               3.385 "CCCCC(=O)Nc1ccc(cn1)c2ccc3N=CN(CCC)C(=O)c3c2"                                                                                                   
A1EN5 SMILES           CACTVS               3.385 "CCCCC(=O)Nc1ccc(cn1)c2ccc3N=CN(CCC)C(=O)c3c2"                                                                                                   
A1EN5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCC(=O)Nc1ccc(cn1)c2ccc3c(c2)C(=O)N(C=N3)CCC"                                                                                                 
A1EN5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(=O)Nc1ccc(cn1)c2ccc3c(c2)C(=O)N(C=N3)CCC"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EN5 
_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        "~{N}-[5-(4-oxidanylidene-3-propyl-quinazolin-6-yl)pyridin-2-yl]pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EN5 "Create component" 2025-03-26 PDBC 
A1EN5 "Initial release"  2025-11-12 RCSB 
# 
