data_A1AV1
# 
_chem_comp.id                                    A1AV1 
_chem_comp.name                                  "(5P)-3-azido-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-25 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        415.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AV1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9CD8 
_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 
A1AV1 N1  N1  N 0  1 N N N N N N -68.219 20.491 -44.953 2.422  -1.413 -0.757 N1  A1AV1 1  
A1AV1 C4  C1  C 0  1 Y N N N N N -65.400 18.731 -47.745 5.567  1.355  0.512  C4  A1AV1 2  
A1AV1 C5  C2  C 0  1 N N N N N N -64.094 18.766 -48.410 6.506  1.940  1.534  C5  A1AV1 3  
A1AV1 C6  C3  C 0  1 N N N N N N -63.441 17.480 -48.806 6.498  3.459  1.713  C6  A1AV1 4  
A1AV1 C7  C4  C 0  1 N N N N N N -62.896 18.249 -47.677 7.679  2.777  1.019  C7  A1AV1 5  
A1AV1 C8  C5  C 0  1 Y N N N N N -65.884 19.192 -46.562 5.300  0.042  0.312  C8  A1AV1 6  
A1AV1 C10 C6  C 0  1 Y N N N N N -67.699 22.201 -43.253 -0.015 -1.178 -0.702 C10 A1AV1 7  
A1AV1 C13 C7  C 0  1 Y N N N N N -67.956 24.757 -42.201 -2.539 -1.788 0.358  C13 A1AV1 8  
A1AV1 C15 C8  C 0  1 Y N N N N N -70.410 24.400 -41.817 -3.369 0.491  -0.175 C15 A1AV1 9  
A1AV1 C17 C9  C 0  1 Y N N N N N -72.769 24.713 -42.173 -5.613 1.148  0.354  C17 A1AV1 10 
A1AV1 C20 C10 C 0  1 N N N N N N -74.141 24.729 -42.806 -7.042 1.133  0.862  C20 A1AV1 11 
A1AV1 C21 C11 C 0  1 Y N N N N N -71.803 25.379 -40.060 -4.130 2.706  -0.711 C21 A1AV1 12 
A1AV1 C22 C12 C 0  1 Y N N N N N -70.563 24.945 -40.535 -3.131 1.758  -0.705 C22 A1AV1 13 
A1AV1 C1  C13 C 0  1 N N N N N N -67.594 20.801 -43.793 1.312  -0.837 -1.259 C1  A1AV1 14 
A1AV1 C11 C14 C 0  1 Y N N N N N -66.590 23.033 -43.157 -0.241 -2.442 -0.176 C11 A1AV1 15 
A1AV1 C12 C15 C 0  1 Y N N N N N -66.717 24.312 -42.637 -1.513 -2.763 0.362  C12 A1AV1 16 
A1AV1 C14 C16 C 0  1 Y N N N N N -69.079 23.933 -42.284 -2.294 -0.531 -0.171 C14 A1AV1 17 
A1AV1 C16 C17 C 0  1 Y N N N N N -71.545 24.280 -42.635 -4.624 0.193  0.356  C16 A1AV1 18 
A1AV1 C18 C18 C 0  1 Y N N N N N -72.874 25.252 -40.902 -5.384 2.412  -0.178 C18 A1AV1 19 
A1AV1 C19 C19 C 0  1 N N N N N N -74.857 25.693 -41.866 -7.383 2.641  0.901  C19 A1AV1 20 
A1AV1 C2  C20 C 0  1 N N N N N N -68.210 19.103 -45.427 3.723  -1.166 -1.384 C2  A1AV1 21 
A1AV1 C23 C21 C 0  1 Y N N N N N -68.933 22.662 -42.805 -1.038 -0.223 -0.701 C23 A1AV1 22 
A1AV1 C3  C22 C 0  1 Y N N N N N -67.206 18.849 -46.504 4.366  0.040  -0.749 C3  A1AV1 23 
A1AV1 C9  C23 C 0  1 N N N N N N -68.913 21.503 -45.757 2.329  -2.280 0.420  C9  A1AV1 24 
A1AV1 N2  N2  N 0  1 Y N N N N N -67.561 18.198 -47.575 4.171  1.286  -1.069 N2  A1AV1 25 
A1AV1 O1  O1  O 0  1 N N N N N N -66.966 19.954 -43.165 1.401  -0.038 -2.171 O1  A1AV1 26 
A1AV1 O2  O2  O 0  1 Y N N N N N -66.402 18.112 -48.390 4.825  2.031  -0.377 O2  A1AV1 27 
A1AV1 O3  O3  O 0  1 N N N N N N -74.156 25.624 -40.595 -6.494 3.195  -0.084 O3  A1AV1 28 
A1AV1 H1  H1  H 0  1 N N N N N N -63.912 19.620 -49.079 6.675  1.329  2.421  H1  A1AV1 29 
A1AV1 H2  H2  H 0  1 N N N N N N -63.954 16.525 -48.622 5.813  4.036  1.092  H2  A1AV1 30 
A1AV1 H3  H3  H 0  1 N N N N N N -62.879 17.418 -49.750 6.662  3.848  2.718  H3  A1AV1 31 
A1AV1 H4  H4  H 0  1 N N N N N N -63.003 17.868 -46.651 8.619  2.717  1.567  H4  A1AV1 32 
A1AV1 H5  H5  H 0  1 N N N N N N -61.928 18.761 -47.779 7.771  2.904  -0.060 H5  A1AV1 33 
A1AV1 H6  H6  H 0  1 N N N N N N -65.328 19.729 -45.808 5.707  -0.807 0.842  H6  A1AV1 34 
A1AV1 H7  H7  H 0  1 N N N N N N -68.053 25.752 -41.793 -3.511 -2.024 0.766  H7  A1AV1 35 
A1AV1 H8  H8  H 0  1 N N N N N N -74.110 25.112 -43.837 -7.696 0.603  0.169  H8  A1AV1 36 
A1AV1 H9  H9  H 0  1 N N N N N N -74.605 23.732 -42.799 -7.096 0.695  1.859  H9  A1AV1 37 
A1AV1 H10 H10 H 0  1 N N N N N N -71.912 25.797 -39.070 -3.938 3.685  -1.124 H10 A1AV1 38 
A1AV1 H11 H11 H 0  1 N N N N N N -69.697 25.032 -39.896 -2.159 1.997  -1.112 H11 A1AV1 39 
A1AV1 H12 H12 H 0  1 N N N N N N -65.624 22.682 -43.489 0.549  -3.179 -0.178 H12 A1AV1 40 
A1AV1 H14 H14 H 0  1 N N N N N N -71.459 23.850 -43.622 -4.818 -0.785 0.769  H14 A1AV1 41 
A1AV1 H15 H15 H 0  1 N N N N N N -74.817 26.716 -42.268 -8.423 2.809  0.620  H15 A1AV1 42 
A1AV1 H16 H16 H 0  1 N N N N N N -75.907 25.390 -41.738 -7.176 3.059  1.886  H16 A1AV1 43 
A1AV1 H17 H17 H 0  1 N N N N N N -69.209 18.862 -45.818 4.365  -2.036 -1.243 H17 A1AV1 44 
A1AV1 H18 H18 H 0  1 N N N N N N -67.981 18.445 -44.575 3.584  -0.986 -2.450 H18 A1AV1 45 
A1AV1 H19 H19 H 0  1 N N N N N N -69.794 22.013 -42.866 -0.855 0.759  -1.111 H19 A1AV1 46 
A1AV1 H20 H20 H 0  1 N N N N N N -68.827 22.484 -45.267 2.197  -3.314 0.101  H20 A1AV1 47 
A1AV1 H21 H21 H 0  1 N N N N N N -68.458 21.552 -46.757 3.243  -2.195 1.008  H21 A1AV1 48 
A1AV1 H22 H22 H 0  1 N N N N N N -69.975 21.232 -45.850 1.477  -1.977 1.028  H22 A1AV1 49 
A1AV1 N3  N3  N 0  1 N N N N N N ?       ?      ?       -1.739 -3.968 0.867  N3  A1AV1 50 
A1AV1 N4  N4  N 1  1 N N N N N N ?       ?      ?       -0.921 -4.739 0.869  N4  A1AV1 51 
A1AV1 N5  N5  N -1 1 N N N N N N ?       ?      ?       -0.103 -5.510 0.871  N5  A1AV1 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 
A1AV1 C6  C5  SING N N 1  
A1AV1 C6  C7  SING N N 2  
A1AV1 C5  C4  SING N N 3  
A1AV1 C5  C7  SING N N 4  
A1AV1 O2  C4  SING Y N 5  
A1AV1 O2  N2  SING Y N 6  
A1AV1 C4  C8  DOUB Y N 7  
A1AV1 N2  C3  DOUB Y N 8  
A1AV1 C8  C3  SING Y N 9  
A1AV1 C3  C2  SING N N 10 
A1AV1 C9  N1  SING N N 11 
A1AV1 C2  N1  SING N N 12 
A1AV1 N1  C1  SING N N 13 
A1AV1 C1  C10 SING N N 14 
A1AV1 C1  O1  DOUB N N 15 
A1AV1 C10 C11 DOUB Y N 16 
A1AV1 C10 C23 SING Y N 17 
A1AV1 C11 C12 SING Y N 18 
A1AV1 C20 C17 SING N N 19 
A1AV1 C20 C19 SING N N 20 
A1AV1 C23 C14 DOUB Y N 21 
A1AV1 C12 C13 DOUB Y N 22 
A1AV1 C16 C17 DOUB Y N 23 
A1AV1 C16 C15 SING Y N 24 
A1AV1 C14 C13 SING Y N 25 
A1AV1 C14 C15 SING N N 26 
A1AV1 C17 C18 SING Y N 27 
A1AV1 C19 O3  SING N N 28 
A1AV1 C15 C22 DOUB Y N 29 
A1AV1 C18 O3  SING N N 30 
A1AV1 C18 C21 DOUB Y N 31 
A1AV1 C22 C21 SING Y N 32 
A1AV1 C5  H1  SING N N 33 
A1AV1 C6  H2  SING N N 34 
A1AV1 C6  H3  SING N N 35 
A1AV1 C7  H4  SING N N 36 
A1AV1 C7  H5  SING N N 37 
A1AV1 C8  H6  SING N N 38 
A1AV1 C13 H7  SING N N 39 
A1AV1 C20 H8  SING N N 40 
A1AV1 C20 H9  SING N N 41 
A1AV1 C21 H10 SING N N 42 
A1AV1 C22 H11 SING N N 43 
A1AV1 C11 H12 SING N N 44 
A1AV1 C16 H14 SING N N 45 
A1AV1 C19 H15 SING N N 46 
A1AV1 C19 H16 SING N N 47 
A1AV1 C2  H17 SING N N 48 
A1AV1 C2  H18 SING N N 49 
A1AV1 C23 H19 SING N N 50 
A1AV1 C9  H20 SING N N 51 
A1AV1 C9  H21 SING N N 52 
A1AV1 C9  H22 SING N N 53 
A1AV1 C12 N3  SING N N 54 
A1AV1 N3  N4  DOUB N N 55 
A1AV1 N4  N5  DOUB 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 
A1AV1 SMILES           ACDLabs              12.01 "CN(Cc1cc(on1)C1CC1)C(=O)c1cc(cc(\N=[N+]=[N-])c1)c1ccc2OCCc2c1"                                                                                          
A1AV1 InChI            InChI                1.06  "InChI=1S/C23H21N5O3/c1-28(13-20-12-22(31-26-20)14-2-3-14)23(29)18-9-17(10-19(11-18)25-27-24)15-4-5-21-16(8-15)6-7-30-21/h4-5,8-12,14H,2-3,6-7,13H2,1H3" 
A1AV1 InChIKey         InChI                1.06  QUHPTGKAAIBODP-UHFFFAOYSA-N                                                                                                                              
A1AV1 SMILES_CANONICAL CACTVS               3.385 "CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)c4ccc5OCCc5c4)N=[N+]=[N-]"                                                                                           
A1AV1 SMILES           CACTVS               3.385 "CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)c4ccc5OCCc5c4)N=[N+]=[N-]"                                                                                           
A1AV1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)N=[N+]=[N-])c4ccc5c(c4)CCO5"                                                                                         
A1AV1 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c3)N=[N+]=[N-])c4ccc5c(c4)CCO5"                                                                                         
# 
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 
A1AV1 "SYSTEMATIC NAME" ACDLabs              12.01 "(5P)-3-azido-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide"   
A1AV1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-azido-~{N}-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-~{N}-methyl-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 
A1AV1 "Create component" 2024-06-25 RCSB 
A1AV1 "Initial release"  2025-10-29 RCSB 
# 
