data_A1IDG
# 
_chem_comp.id                                    A1IDG 
_chem_comp.name                                  "~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        289.732 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDG 
_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        9FL0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IDG C1  C1  C  0 1 Y N N N N N 43.139 10.350 99.461  -2.969 -1.347 -1.290 C1  A1IDG 1  
A1IDG C2  C2  C  0 1 Y N N N N N 43.727 9.162  99.861  -2.024 -0.371 -1.039 C2  A1IDG 2  
A1IDG C3  C3  C  0 1 Y N N N N N 42.998 8.219  100.587 -1.904 0.166  0.236  C3  A1IDG 3  
A1IDG C7  C4  C  0 1 Y N N N N N 43.758 6.086  98.678  1.260  0.280  0.997  C7  A1IDG 4  
A1IDG C8  C5  C  0 1 Y N N N N N 45.060 6.352  98.268  2.300  1.036  0.490  C8  A1IDG 5  
A1IDG C9  C6  C  0 1 Y N N N N N 45.350 6.613  96.940  3.421  0.413  -0.026 C9  A1IDG 6  
A1IDG C10 C7  C  0 1 Y N N N N N 44.324 6.602  96.017  3.501  -0.969 -0.034 C10 A1IDG 7  
A1IDG C11 C8  C  0 1 Y N N N N N 43.029 6.329  96.391  2.460  -1.725 0.473  C11 A1IDG 8  
A1IDG C12 C9  C  0 1 Y N N N N N 42.752 6.083  97.724  1.342  -1.100 0.994  C12 A1IDG 9  
A1IDG C13 C10 C  0 1 N N N N N N 44.315 6.806  102.147 -0.932 2.284  -0.241 C13 A1IDG 10 
A1IDG C14 C11 C  0 1 N N N N N N 45.175 7.942  102.638 0.127  3.283  -0.032 C14 A1IDG 11 
A1IDG C15 C12 C  0 1 N N N N N N 46.586 7.814  102.190 0.141  4.399  -0.756 C15 A1IDG 12 
A1IDG O   O1  O  0 1 N N N N N N 44.348 5.723  102.716 -1.795 2.478  -1.077 O   A1IDG 13 
A1IDG N   N1  N  0 1 N N N N N N 43.606 6.985  100.996 -0.947 1.154  0.493  N   A1IDG 14 
A1IDG C4  C13 C  0 1 Y N N N N N 41.668 8.484  100.907 -2.735 -0.279 1.256  C4  A1IDG 15 
A1IDG C5  C14 C  0 1 Y N N N N N 41.072 9.669  100.507 -3.678 -1.255 1.000  C5  A1IDG 16 
A1IDG C   C15 C  0 1 Y N N N N N 41.824 10.568 99.788  -3.796 -1.789 -0.272 C   A1IDG 17 
A1IDG F   F1  F  0 1 N N N N N N 41.217 11.691 99.313  -4.720 -2.743 -0.520 F   A1IDG 18 
A1IDG C6  C16 C  0 1 N N N N N N 43.433 5.818  100.128 0.038  0.960  1.559  C6  A1IDG 19 
A1IDG CL  CL1 CL 0 0 N N N N N N 44.663 6.978  94.353  4.905  -1.753 -0.689 CL  A1IDG 20 
A1IDG H1  H1  H  0 1 N N N N N N 43.701 11.086 98.906  -3.065 -1.761 -2.283 H1  A1IDG 21 
A1IDG H2  H2  H  0 1 N N N N N N 44.758 8.963  99.609  -1.378 -0.027 -1.833 H2  A1IDG 22 
A1IDG H3  H3  H  0 1 N N N N N N 45.857 6.355  98.997  2.237  2.114  0.496  H3  A1IDG 23 
A1IDG H4  H4  H  0 1 N N N N N N 46.363 6.822  96.631  4.233  1.003  -0.423 H4  A1IDG 24 
A1IDG H5  H5  H  0 1 N N N N N N 42.239 6.307  95.654  2.522  -2.803 0.467  H5  A1IDG 25 
A1IDG H6  H6  H  0 1 N N N N N N 41.734 5.885  98.027  0.529  -1.690 1.391  H6  A1IDG 26 
A1IDG H7  H7  H  0 1 N N N N N N 44.808 8.756  103.246 0.892  3.111  0.710  H7  A1IDG 27 
A1IDG H9  H9  H  0 1 N N N N N N 47.312 8.562  102.472 -0.625 4.571  -1.498 H9  A1IDG 28 
A1IDG H10 H10 H  0 1 N N N N N N 46.885 6.973  101.583 0.919  5.133  -0.602 H10 A1IDG 29 
A1IDG H12 H12 H  0 1 N N N N N N 41.098 7.761  101.471 -2.643 0.137  2.248  H12 A1IDG 30 
A1IDG H13 H13 H  0 1 N N N N N N 40.042 9.881  100.754 -4.325 -1.601 1.793  H13 A1IDG 31 
A1IDG H14 H14 H  0 1 N N N N N N 42.386 5.489  100.194 -0.394 0.340  2.345  H14 A1IDG 32 
A1IDG H15 H15 H  0 1 N N N N N N 44.093 5.016  100.489 0.320  1.928  1.974  H15 A1IDG 33 
# 
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 
A1IDG CL  C10 SING N N 1  
A1IDG C10 C11 DOUB Y N 2  
A1IDG C10 C9  SING Y N 3  
A1IDG C11 C12 SING Y N 4  
A1IDG C9  C8  DOUB Y N 5  
A1IDG C12 C7  DOUB Y N 6  
A1IDG C8  C7  SING Y N 7  
A1IDG C7  C6  SING N N 8  
A1IDG F   C   SING N N 9  
A1IDG C1  C   DOUB Y N 10 
A1IDG C1  C2  SING Y N 11 
A1IDG C   C5  SING Y N 12 
A1IDG C2  C3  DOUB Y N 13 
A1IDG C6  N   SING N N 14 
A1IDG C5  C4  DOUB Y N 15 
A1IDG C3  C4  SING Y N 16 
A1IDG C3  N   SING N N 17 
A1IDG N   C13 SING N N 18 
A1IDG C13 C14 SING N N 19 
A1IDG C13 O   DOUB N N 20 
A1IDG C15 C14 DOUB N N 21 
A1IDG C1  H1  SING N N 22 
A1IDG C2  H2  SING N N 23 
A1IDG C8  H3  SING N N 24 
A1IDG C9  H4  SING N N 25 
A1IDG C11 H5  SING N N 26 
A1IDG C12 H6  SING N N 27 
A1IDG C14 H7  SING N N 28 
A1IDG C15 H9  SING N N 29 
A1IDG C15 H10 SING N N 30 
A1IDG C4  H12 SING N N 31 
A1IDG C5  H13 SING N N 32 
A1IDG C6  H14 SING N N 33 
A1IDG C6  H15 SING N N 34 
# 
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 
A1IDG InChI            InChI                1.06  "InChI=1S/C16H13ClFNO/c1-2-16(20)19(15-9-7-14(18)8-10-15)11-12-3-5-13(17)6-4-12/h2-10H,1,11H2" 
A1IDG InChIKey         InChI                1.06  JSNIWFWYEFQRGS-UHFFFAOYSA-N                                                                    
A1IDG SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C"                                                          
A1IDG SMILES           CACTVS               3.385 "Fc1ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C"                                                          
A1IDG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F"                                                          
A1IDG SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IDG 
_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}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)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 
A1IDG "Create component" 2024-06-05 PDBE 
A1IDG "Initial release"  2024-10-02 RCSB 
A1IDG "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IDG 
_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      ? 
# 
