data_ZEI
# 
_chem_comp.id                                    ZEI 
_chem_comp.name                                  "(2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SB-366791 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-08 
_chem_comp.pdbx_modified_date                    2023-05-05 
_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                        287.741 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZEI 
_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        8GFA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
ZEI C11  C1  C  0 1 N N N 104.608 81.175 86.943 0.516  0.400  -0.065 C11  ZEI 1  
ZEI C12  C2  C  0 1 N N N 103.498 81.310 86.261 1.366  -0.592 -0.403 C12  ZEI 2  
ZEI C13  C3  C  0 1 Y N N 103.287 80.934 84.872 2.816  -0.409 -0.226 C13  ZEI 3  
ZEI C18  C4  C  0 1 Y N N 104.094 80.091 82.759 5.057  -1.257 -0.407 C18  ZEI 4  
ZEI C19  C5  C  0 1 Y N N 104.310 80.432 84.078 3.701  -1.435 -0.575 C19  ZEI 5  
ZEI C20  C6  C  0 1 Y N N 107.176 80.523 90.761 -3.679 -0.262 0.311  C20  ZEI 6  
ZEI C1   C7  C  0 1 N N N 108.750 79.577 93.859 -6.984 -1.837 0.435  C1   ZEI 7  
ZEI C14  C8  C  0 1 Y N N 102.034 81.083 84.293 3.316  0.793  0.285  C14  ZEI 8  
ZEI C15  C9  C  0 1 Y N N 101.808 80.746 82.974 4.674  0.957  0.447  C15  ZEI 9  
ZEI C16  C10 C  0 1 Y N N 102.845 80.254 82.224 5.545  -0.065 0.105  C16  ZEI 10 
ZEI C3   C11 C  0 1 Y N N 107.630 80.658 92.058 -5.049 -0.468 0.248  C3   ZEI 11 
ZEI C4   C12 C  0 1 Y N N 107.260 81.746 92.827 -5.892 0.579  -0.094 C4   ZEI 12 
ZEI C5   C13 C  0 1 Y N N 106.426 82.702 92.284 -5.369 1.828  -0.371 C5   ZEI 13 
ZEI C6   C14 C  0 1 Y N N 105.963 82.577 90.989 -4.006 2.038  -0.309 C6   ZEI 14 
ZEI C7   C15 C  0 1 Y N N 106.338 81.488 90.225 -3.156 0.994  0.038  C7   ZEI 15 
ZEI C9   C16 C  0 1 N N N 104.717 81.594 88.352 -0.926 0.218  -0.241 C9   ZEI 16 
ZEI N8   N1  N  0 1 N N N 105.889 81.272 88.914 -1.776 1.206  0.101  N8   ZEI 17 
ZEI O10  O1  O  0 1 N N N 103.818 82.186 88.950 -1.357 -0.826 -0.696 O10  ZEI 18 
ZEI O2   O2  O  0 1 N N N 108.390 79.608 92.489 -5.564 -1.696 0.520  O2   ZEI 19 
ZEI CL17 CL1 CL 0 0 N N N 102.574 79.857 80.553 7.255  0.150  0.313  CL17 ZEI 20 
ZEI H1   H1  H  0 1 N N N 105.471 80.743 86.458 0.898  1.325  0.338  H1   ZEI 21 
ZEI H2   H2  H  0 1 N N N 102.657 81.743 86.781 0.983  -1.519 -0.802 H2   ZEI 22 
ZEI H3   H3  H  0 1 N N N 104.900 79.700 82.156 5.741  -2.048 -0.675 H3   ZEI 23 
ZEI H4   H4  H  0 1 N N N 105.295 80.306 84.502 3.322  -2.364 -0.973 H4   ZEI 24 
ZEI H5   H5  H  0 1 N N N 107.472 79.671 90.168 -3.021 -1.076 0.577  H5   ZEI 25 
ZEI H6   H6  H  0 1 N N N 109.357 78.681 94.059 -7.313 -1.598 -0.576 H6   ZEI 26 
ZEI H7   H7  H  0 1 N N N 109.333 80.477 94.105 -7.262 -2.862 0.675  H7   ZEI 27 
ZEI H8   H8  H  0 1 N N N 107.840 79.549 94.477 -7.459 -1.156 1.142  H8   ZEI 28 
ZEI H9   H9  H  0 1 N N N 101.220 81.471 84.887 2.638  1.591  0.552  H9   ZEI 29 
ZEI H10  H10 H  0 1 N N N 100.827 80.868 82.538 5.062  1.885  0.842  H10  ZEI 30 
ZEI H11  H11 H  0 1 N N N 107.619 81.846 93.840 -6.959 0.418  -0.144 H11  ZEI 31 
ZEI H12  H12 H  0 1 N N N 106.133 83.556 92.877 -6.028 2.641  -0.637 H12  ZEI 32 
ZEI H13  H13 H  0 1 N N N 105.309 83.329 90.574 -3.599 3.014  -0.527 H13  ZEI 33 
ZEI H14  H14 H  0 1 N N N 106.539 80.810 88.311 -1.430 2.065  0.391  H14  ZEI 34 
# 
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 
ZEI CL17 C16 SING N N 1  
ZEI C16  C18 DOUB Y N 2  
ZEI C16  C15 SING Y N 3  
ZEI C18  C19 SING Y N 4  
ZEI C15  C14 DOUB Y N 5  
ZEI C19  C13 DOUB Y N 6  
ZEI C14  C13 SING Y N 7  
ZEI C13  C12 SING N N 8  
ZEI C12  C11 DOUB N E 9  
ZEI C11  C9  SING N N 10 
ZEI C9   N8  SING N N 11 
ZEI C9   O10 DOUB N N 12 
ZEI N8   C7  SING N N 13 
ZEI C7   C20 DOUB Y N 14 
ZEI C7   C6  SING Y N 15 
ZEI C20  C3  SING Y N 16 
ZEI C6   C5  DOUB Y N 17 
ZEI C3   O2  SING N N 18 
ZEI C3   C4  DOUB Y N 19 
ZEI C5   C4  SING Y N 20 
ZEI O2   C1  SING N N 21 
ZEI C11  H1  SING N N 22 
ZEI C12  H2  SING N N 23 
ZEI C18  H3  SING N N 24 
ZEI C19  H4  SING N N 25 
ZEI C20  H5  SING N N 26 
ZEI C1   H6  SING N N 27 
ZEI C1   H7  SING N N 28 
ZEI C1   H8  SING N N 29 
ZEI C14  H9  SING N N 30 
ZEI C15  H10 SING N N 31 
ZEI C4   H11 SING N N 32 
ZEI C5   H12 SING N N 33 
ZEI C6   H13 SING N N 34 
ZEI N8   H14 SING N N 35 
# 
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 
ZEI SMILES           ACDLabs              12.01 "Clc1ccc(/C=C/C(=O)Nc2cccc(OC)c2)cc1"                                                                        
ZEI InChI            InChI                1.06  "InChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+" 
ZEI InChIKey         InChI                1.06  RYAMDQKWNKKFHD-JXMROGBWSA-N                                                                                  
ZEI SMILES_CANONICAL CACTVS               3.385 "COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1"                                                                        
ZEI SMILES           CACTVS               3.385 "COc1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1"                                                                          
ZEI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)NC(=O)/C=C/c2ccc(cc2)Cl"                                                                        
ZEI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)NC(=O)C=Cc2ccc(cc2)Cl"                                                                          
# 
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 
ZEI "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide"      
ZEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-(4-chlorophenyl)-~{N}-(3-methoxyphenyl)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 
ZEI "Create component" 2023-03-08 RCSB 
ZEI "Initial release"  2023-05-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      ZEI 
_pdbx_chem_comp_synonyms.name         SB-366791 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
