data_A1CGC
# 
_chem_comp.id                                    A1CGC 
_chem_comp.name                                  "(2E)-3-(pyridin-4-yl)-N-[2-(pyridin-2-yl)-1,3-benzoxazol-5-yl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        342.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGC 
_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        9P02 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1CGC O1  O1  O 0 1 N N N N N N 198.110 149.704 192.609 2.271  -1.326 0.572  O1  A1CGC 1  
A1CGC C5  C1  C 0 1 Y N N N N N 194.635 152.629 194.770 -2.412 -1.015 -0.339 C5  A1CGC 2  
A1CGC C4  C2  C 0 1 Y N N N N N 193.825 152.023 193.833 -2.191 0.360  -0.160 C4  A1CGC 3  
A1CGC C3  C3  C 0 1 Y N N N N N 194.398 151.364 192.747 -0.887 0.861  -0.189 C3  A1CGC 4  
A1CGC N2  N1  N 0 1 Y N N N N N 192.492 152.218 194.204 -3.410 0.931  0.017  N2  A1CGC 5  
A1CGC N1  N2  N 0 1 N N N N N N 196.352 150.677 191.584 1.481  0.496  -0.425 N1  A1CGC 6  
A1CGC C9  C4  C 0 1 Y N N N N N 189.120 153.503 196.575 -8.019 -0.620 0.152  C9  A1CGC 7  
A1CGC C8  C5  C 0 1 Y N N N N N 190.130 153.051 195.755 -6.660 -0.850 0.014  C8  A1CGC 8  
A1CGC C7  C6  C 0 1 Y N N N N N 191.442 153.352 196.104 -5.779 0.227  0.100  C7  A1CGC 9  
A1CGC C11 C7  C 0 1 Y N N N N N 190.767 154.463 197.971 -7.521 1.701  0.450  C11 A1CGC 10 
A1CGC C12 C8  C 0 1 Y N N N N N 196.006 152.626 194.706 -1.339 -1.867 -0.550 C12 A1CGC 11 
A1CGC C17 C9  C 0 1 Y N N N N N 197.798 147.292 188.065 7.359  -0.826 0.705  C17 A1CGC 12 
A1CGC C16 C10 C 0 1 Y N N N N N 198.798 147.450 189.015 6.286  -0.061 0.229  C16 A1CGC 13 
A1CGC C15 C11 C 0 1 N N N N N N 198.551 148.191 190.255 4.897  -0.535 0.367  C15 A1CGC 14 
A1CGC C14 C12 C 0 1 N N N N N N 197.722 149.215 190.325 3.880  0.216  -0.097 C14 A1CGC 15 
A1CGC C13 C13 C 0 1 Y N N N N N 196.578 151.963 193.637 -0.055 -1.365 -0.576 C13 A1CGC 16 
A1CGC C1  C14 C 0 1 N N N N N N 197.434 149.876 191.607 2.499  -0.256 0.039  C1  A1CGC 17 
A1CGC C10 C15 C 0 1 Y N N N N N 189.441 154.220 197.701 -8.452 0.679  0.371  C10 A1CGC 18 
A1CGC C18 C16 C 0 1 Y N N N N N 198.059 146.588 186.908 8.642  -0.341 0.560  C18 A1CGC 19 
A1CGC C19 C17 C 0 1 Y N N N N N 200.198 146.189 187.540 7.886  1.572  -0.487 C19 A1CGC 20 
A1CGC C2  C18 C 0 1 Y N N N N N 195.770 151.351 192.675 0.173  -0.002 -0.395 C2  A1CGC 21 
A1CGC C20 C19 C 0 1 Y N N N N N 200.028 146.876 188.725 6.571  1.168  -0.381 C20 A1CGC 22 
A1CGC C6  C20 C 0 1 Y N N N N N 192.573 152.905 195.300 -4.325 -0.001 -0.045 C6  A1CGC 23 
A1CGC N3  N3  N 0 1 Y N N N N N 191.774 154.042 197.201 -6.235 1.457  0.310  N3  A1CGC 24 
A1CGC N4  N4  N 0 1 Y N N N N N 199.238 146.036 186.631 8.865  0.825  -0.016 N4  A1CGC 25 
A1CGC O2  O2  O 0 1 Y N N N N N 193.820 153.204 195.729 -3.750 -1.199 -0.262 O2  A1CGC 26 
A1CGC H2  H1  H 0 1 N N N N N N 193.790 150.884 191.994 -0.709 1.918  -0.052 H2  A1CGC 27 
A1CGC H1  H2  H 0 1 N N N N N N 195.914 150.808 190.695 1.655  1.381  -0.781 H1  A1CGC 28 
A1CGC H4  H3  H 0 1 N N N N N N 188.088 153.296 196.335 -8.726 -1.434 0.087  H4  A1CGC 29 
A1CGC H3  H4  H 0 1 N N N N N N 189.909 152.479 194.866 -6.288 -1.850 -0.157 H3  A1CGC 30 
A1CGC H6  H5  H 0 1 N N N N N N 191.009 155.028 198.859 -7.855 2.714  0.620  H6  A1CGC 31 
A1CGC H7  H6  H 0 1 N N N N N N 196.609 153.118 195.455 -1.508 -2.924 -0.693 H7  A1CGC 32 
A1CGC H11 H7  H 0 1 N N N N N N 196.820 147.719 188.231 7.184  -1.780 1.182  H11 A1CGC 33 
A1CGC H10 H8  H 0 1 N N N N N N 199.071 147.885 191.151 4.695  -1.485 0.840  H10 A1CGC 34 
A1CGC H9  H9  H 0 1 N N N N N N 197.246 149.574 189.425 4.082  1.165  -0.571 H9  A1CGC 35 
A1CGC H8  H10 H 0 1 N N N N N N 197.653 151.918 193.545 0.779  -2.031 -0.740 H8  A1CGC 36 
A1CGC H5  H11 H 0 1 N N N N N N 188.668 154.585 198.361 -9.505 0.892  0.479  H5  A1CGC 37 
A1CGC H12 H12 H 0 1 N N N N N N 197.263 146.479 186.187 9.476  -0.923 0.924  H12 A1CGC 38 
A1CGC H13 H13 H 0 1 N N N N N N 201.164 145.751 187.339 8.116  2.517  -0.956 H13 A1CGC 39 
A1CGC H14 H14 H 0 1 N N N N N N 200.847 146.966 189.423 5.774  1.785  -0.769 H14 A1CGC 40 
# 
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 
A1CGC N4  C18 DOUB Y N 1  
A1CGC N4  C19 SING Y N 2  
A1CGC C18 C17 SING Y N 3  
A1CGC C19 C20 DOUB Y N 4  
A1CGC C17 C16 DOUB Y N 5  
A1CGC C20 C16 SING Y N 6  
A1CGC C16 C15 SING N N 7  
A1CGC C15 C14 DOUB N E 8  
A1CGC C14 C1  SING N N 9  
A1CGC N1  C1  SING N N 10 
A1CGC N1  C2  SING N N 11 
A1CGC C1  O1  DOUB N N 12 
A1CGC C2  C3  DOUB Y N 13 
A1CGC C2  C13 SING Y N 14 
A1CGC C3  C4  SING Y N 15 
A1CGC C13 C12 DOUB Y N 16 
A1CGC C4  N2  SING Y N 17 
A1CGC C4  C5  DOUB Y N 18 
A1CGC N2  C6  DOUB Y N 19 
A1CGC C12 C5  SING Y N 20 
A1CGC C5  O2  SING Y N 21 
A1CGC C6  O2  SING Y N 22 
A1CGC C6  C7  SING N N 23 
A1CGC C8  C7  DOUB Y N 24 
A1CGC C8  C9  SING Y N 25 
A1CGC C7  N3  SING Y N 26 
A1CGC C9  C10 DOUB Y N 27 
A1CGC N3  C11 DOUB Y N 28 
A1CGC C10 C11 SING Y N 29 
A1CGC C3  H2  SING N N 30 
A1CGC N1  H1  SING N N 31 
A1CGC C9  H4  SING N N 32 
A1CGC C8  H3  SING N N 33 
A1CGC C11 H6  SING N N 34 
A1CGC C12 H7  SING N N 35 
A1CGC C17 H11 SING N N 36 
A1CGC C15 H10 SING N N 37 
A1CGC C14 H9  SING N N 38 
A1CGC C13 H8  SING N N 39 
A1CGC C10 H5  SING N N 40 
A1CGC C18 H12 SING N N 41 
A1CGC C19 H13 SING N N 42 
A1CGC C20 H14 SING N N 43 
# 
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 
A1CGC SMILES           ACDLabs              14.52   "O=C(/C=C/c1ccncc1)Nc1cc2nc(oc2cc1)c1ccccn1"                                                                                   
A1CGC InChI            InChI                1.06    "InChI=1S/C20H14N4O2/c25-19(7-4-14-8-11-21-12-9-14)23-15-5-6-18-17(13-15)24-20(26-18)16-3-1-2-10-22-16/h1-13H,(H,23,25)/b7-4+" 
A1CGC InChIKey         InChI                1.06    YTYCOCGXXYZNCR-QPJJXVBHSA-N                                                                                                    
A1CGC SMILES_CANONICAL CACTVS               3.385   "O=C(Nc1ccc2oc(nc2c1)c3ccccn3)/C=C/c4ccncc4"                                                                                   
A1CGC SMILES           CACTVS               3.385   "O=C(Nc1ccc2oc(nc2c1)c3ccccn3)C=Cc4ccncc4"                                                                                     
A1CGC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)c2nc3cc(ccc3o2)NC(=O)/C=C/c4ccncc4"                                                                                 
A1CGC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccnc(c1)c2nc3cc(ccc3o2)NC(=O)C=Cc4ccncc4"                                                                                   
# 
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 
A1CGC "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-3-(pyridin-4-yl)-N-[2-(pyridin-2-yl)-1,3-benzoxazol-5-yl]prop-2-enamide"  
A1CGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{E})-3-pyridin-4-yl-~{N}-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CGC "Create component" 2025-06-11 RCSB 
A1CGC "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CGC 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C15 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
