data_A1CGG
# 
_chem_comp.id                                    A1CGG 
_chem_comp.name                                  "(2Z)-N-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-(pyridin-4-yl)prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 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                        356.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGG 
_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        9P07 
_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 
A1CGG C11 C1  C 0 1 Y N N N N N 116.225 119.115 165.120 0.871  -0.356 1.240  C11 A1CGG 1  
A1CGG C12 C2  C 0 1 Y N N N N N 115.475 118.055 164.590 0.876  -1.336 0.249  C12 A1CGG 2  
A1CGG C13 C3  C 0 1 N N N N N N 113.646 117.792 162.814 3.246  -1.427 0.057  C13 A1CGG 3  
A1CGG C14 C4  C 0 1 N N N N N N 112.795 116.925 163.651 4.466  -2.138 -0.335 C14 A1CGG 4  
A1CGG C15 C5  C 0 1 N N N N N N 111.721 116.300 163.173 5.640  -1.480 -0.392 C15 A1CGG 5  
A1CGG C16 C6  C 0 1 Y N N N N N 111.144 116.207 161.828 5.661  -0.006 -0.355 C16 A1CGG 6  
A1CGG C17 C7  C 0 1 Y N N N N N 110.574 117.293 161.174 6.612  0.682  0.410  C17 A1CGG 7  
A1CGG C18 C8  C 0 1 Y N N N N N 110.047 117.129 159.908 6.594  2.062  0.415  C18 A1CGG 8  
A1CGG C19 C9  C 0 1 Y N N N N N 110.589 114.924 159.883 4.790  2.124  -1.024 C19 A1CGG 9  
A1CGG C20 C10 C 0 1 Y N N N N N 111.137 114.995 161.148 4.734  0.746  -1.089 C20 A1CGG 10 
A1CGG C21 C11 C 0 1 Y N N N N N 115.455 116.817 165.189 -0.276 -1.610 -0.466 C21 A1CGG 11 
A1CGG C3  C12 C 0 1 Y N N N N N 117.542 115.136 169.248 -4.863 0.223  -0.352 C3  A1CGG 12 
A1CGG C4  C13 C 0 1 Y N N N N N 116.911 113.436 170.664 -6.551 0.546  -1.894 C4  A1CGG 13 
A1CGG C5  C14 C 0 1 Y N N N N N 118.134 113.420 171.293 -7.487 0.722  -0.890 C5  A1CGG 14 
A1CGG C6  C15 C 0 1 Y N N N N N 119.095 114.306 170.862 -7.085 0.643  0.436  C6  A1CGG 15 
A1CGG C7  C16 C 0 1 Y N N N N N 117.117 115.989 168.145 -3.434 -0.042 -0.078 C7  A1CGG 16 
A1CGG C8  C17 C 0 1 Y N N N N N 116.176 116.664 166.370 -1.446 -0.899 -0.191 C8  A1CGG 17 
A1CGG C9  C18 C 0 1 Y N N N N N 116.894 117.720 166.888 -1.443 0.087  0.811  C9  A1CGG 18 
A1CGG O1  O1  O 0 1 Y N N N N N 117.508 117.285 168.051 -2.695 0.595  0.849  O1  A1CGG 19 
A1CGG C1  C19 C 0 1 N N N N N N 119.857 116.159 169.332 -5.268 0.294  2.133  C1  A1CGG 20 
A1CGG C10 C20 C 0 1 Y N N N N N 116.943 118.957 166.294 -0.280 0.350  1.518  C10 A1CGG 21 
A1CGG C2  C21 C 0 1 Y N N N N N 118.814 115.187 169.821 -5.752 0.389  0.709  C2  A1CGG 22 
A1CGG N1  N1  N 0 1 Y N N N N N 116.605 114.265 169.661 -5.289 0.306  -1.608 N1  A1CGG 23 
A1CGG N2  N2  N 0 1 Y N N N N N 116.333 115.559 167.208 -2.704 -0.931 -0.701 N2  A1CGG 24 
A1CGG N3  N3  N 0 1 N N N N N N 114.788 118.263 163.371 2.051  -2.046 -0.024 N3  A1CGG 25 
A1CGG N4  N4  N 0 1 Y N N N N N 110.047 115.967 159.257 5.699  2.731  -0.287 N4  A1CGG 26 
A1CGG O2  O2  O 0 1 N N N N N N 113.332 118.072 161.660 3.311  -0.279 0.455  O2  A1CGG 27 
A1CGG H8  H1  H 0 1 N N N N N N 116.243 120.065 164.607 1.774  -0.152 1.796  H8  A1CGG 28 
A1CGG H10 H2  H 0 1 N N N N N N 113.053 116.792 164.691 4.425  -3.190 -0.578 H10 A1CGG 29 
A1CGG H11 H3  H 0 1 N N N N N N 111.166 115.755 163.922 6.565  -2.031 -0.465 H11 A1CGG 30 
A1CGG H12 H4  H 0 1 N N N N N N 110.543 118.260 161.653 7.347  0.141  0.987  H12 A1CGG 31 
A1CGG H13 H5  H 0 1 N N N N N N 109.612 117.989 159.420 7.322  2.602  1.002  H13 A1CGG 32 
A1CGG H14 H6  H 0 1 N N N N N N 110.600 113.972 159.374 4.080  2.713  -1.586 H14 A1CGG 33 
A1CGG H15 H7  H 0 1 N N N N N N 111.558 114.113 161.607 3.987  0.256  -1.696 H15 A1CGG 34 
A1CGG H16 H8  H 0 1 N N N N N N 114.901 115.995 164.760 -0.271 -2.369 -1.234 H16 A1CGG 35 
A1CGG H4  H9  H 0 1 N N N N N N 116.156 112.740 170.999 -6.861 0.607  -2.927 H4  A1CGG 36 
A1CGG H5  H10 H 0 1 N N N N N N 118.334 112.732 172.101 -8.520 0.919  -1.135 H5  A1CGG 37 
A1CGG H6  H11 H 0 1 N N N N N N 120.068 114.318 171.331 -7.797 0.776  1.237  H6  A1CGG 38 
A1CGG H2  H12 H 0 1 N N N N N N 119.776 117.099 169.897 -5.030 1.291  2.504  H2  A1CGG 39 
A1CGG H3  H13 H 0 1 N N N N N N 120.858 115.728 169.480 -6.048 -0.147 2.753  H3  A1CGG 40 
A1CGG H1  H14 H 0 1 N N N N N N 119.698 116.359 168.262 -4.376 -0.331 2.173  H1  A1CGG 41 
A1CGG H7  H15 H 0 1 N N N N N N 117.514 119.768 166.722 -0.276 1.105  2.291  H7  A1CGG 42 
A1CGG H9  H16 H 0 1 N N N N N N 115.259 118.915 162.777 2.005  -2.982 -0.271 H9  A1CGG 43 
# 
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 
A1CGG N4  C19 DOUB Y N 1  
A1CGG N4  C18 SING Y N 2  
A1CGG C19 C20 SING Y N 3  
A1CGG C18 C17 DOUB Y N 4  
A1CGG C20 C16 DOUB Y N 5  
A1CGG C17 C16 SING Y N 6  
A1CGG O2  C13 DOUB N N 7  
A1CGG C16 C15 SING N N 8  
A1CGG C13 N3  SING N N 9  
A1CGG C13 C14 SING N N 10 
A1CGG C15 C14 DOUB N Z 11 
A1CGG N3  C12 SING N N 12 
A1CGG C12 C11 DOUB Y N 13 
A1CGG C12 C21 SING Y N 14 
A1CGG C11 C10 SING Y N 15 
A1CGG C21 C8  DOUB Y N 16 
A1CGG C10 C9  DOUB Y N 17 
A1CGG C8  C9  SING Y N 18 
A1CGG C8  N2  SING Y N 19 
A1CGG C9  O1  SING Y N 20 
A1CGG N2  C7  DOUB Y N 21 
A1CGG O1  C7  SING Y N 22 
A1CGG C7  C3  SING N N 23 
A1CGG C3  N1  DOUB Y N 24 
A1CGG C3  C2  SING Y N 25 
A1CGG C1  C2  SING N N 26 
A1CGG N1  C4  SING Y N 27 
A1CGG C2  C6  DOUB Y N 28 
A1CGG C4  C5  DOUB Y N 29 
A1CGG C6  C5  SING Y N 30 
A1CGG C11 H8  SING N N 31 
A1CGG C14 H10 SING N N 32 
A1CGG C15 H11 SING N N 33 
A1CGG C17 H12 SING N N 34 
A1CGG C18 H13 SING N N 35 
A1CGG C19 H14 SING N N 36 
A1CGG C20 H15 SING N N 37 
A1CGG C21 H16 SING N N 38 
A1CGG C4  H4  SING N N 39 
A1CGG C5  H5  SING N N 40 
A1CGG C6  H6  SING N N 41 
A1CGG C1  H2  SING N N 42 
A1CGG C1  H3  SING N N 43 
A1CGG C1  H1  SING N N 44 
A1CGG C10 H7  SING N N 45 
A1CGG N3  H9  SING N N 46 
# 
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 
A1CGG SMILES           ACDLabs              14.52   "Cc1cccnc1c1nc2cc(ccc2o1)NC(=O)\C=C/c1ccncc1"                                                                                         
A1CGG InChI            InChI                1.06    "InChI=1S/C21H16N4O2/c1-14-3-2-10-23-20(14)21-25-17-13-16(5-6-18(17)27-21)24-19(26)7-4-15-8-11-22-12-9-15/h2-13H,1H3,(H,24,26)/b7-4-" 
A1CGG InChIKey         InChI                1.06    XHCBDVCQCRENEB-DAXSKMNVSA-N                                                                                                           
A1CGG SMILES_CANONICAL CACTVS               3.385   "Cc1cccnc1c2oc3ccc(NC(=O)\C=C/c4ccncc4)cc3n2"                                                                                         
A1CGG SMILES           CACTVS               3.385   "Cc1cccnc1c2oc3ccc(NC(=O)C=Cc4ccncc4)cc3n2"                                                                                           
A1CGG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccnc1c2nc3cc(ccc3o2)NC(=O)/C=C\c4ccncc4"                                                                                         
A1CGG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccnc1c2nc3cc(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 
A1CGG "SYSTEMATIC NAME" ACDLabs              14.52   "(2Z)-N-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-(pyridin-4-yl)prop-2-enamide"     
A1CGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{Z})-~{N}-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-pyridin-4-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 
A1CGG "Create component" 2025-06-11 RCSB 
A1CGG "Modify PCM"       2025-06-12 RCSB 
A1CGG "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CGG 
_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      ? 
# 
