data_A1H2C
# 
_chem_comp.id                                    A1H2C 
_chem_comp.name                                  "(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 F3 N2 O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        446.402 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H2C 
_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        8RPO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H2C C1  C1  C 0 1 N N N N N N 8.186  34.590 34.438 -5.733 -0.225 2.506  C1  A1H2C 1  
A1H2C C2  C2  C 0 1 Y N N N N N 10.551 33.408 33.240 -5.145 -0.619 -0.378 C2  A1H2C 2  
A1H2C C3  C3  C 0 1 Y N N N N N 11.709 33.546 34.009 -6.123 -0.925 -1.300 C3  A1H2C 3  
A1H2C C7  C4  C 0 1 Y N N N N N 10.300 32.191 32.569 -4.150 0.312  -0.702 C7  A1H2C 4  
A1H2C C8  C5  C 0 1 N N N N N N 9.172  32.024 31.577 -3.105 0.644  0.273  C8  A1H2C 5  
A1H2C C9  C6  C 0 1 N N N N N N 9.568  32.496 30.153 -1.843 0.945  -0.155 C9  A1H2C 6  
A1H2C C10 C7  C 0 1 N N N N N N 10.449 31.512 29.502 -1.503 0.804  -1.539 C10 A1H2C 7  
A1H2C C11 C8  C 0 1 N N N N N N 8.338  32.709 29.284 -0.832 1.414  0.808  C11 A1H2C 8  
A1H2C C12 C9  C 0 1 N N N N N N 6.333  34.085 28.997 1.419  2.178  1.343  C12 A1H2C 9  
A1H2C C13 C10 C 0 1 N N N N N N 5.432  34.855 29.967 2.727  2.473  0.605  C13 A1H2C 10 
A1H2C C14 C11 C 0 1 N N N N N N 4.405  35.782 29.359 3.408  3.814  0.884  C14 A1H2C 11 
A1H2C C15 C12 C 0 1 N N N N N N 5.613  36.353 30.030 2.707  3.575  -0.455 C15 A1H2C 12 
A1H2C C16 C13 C 0 1 Y N N N N N 5.074  34.084 31.237 3.613  1.280  0.354  C16 A1H2C 13 
A1H2C C19 C14 C 0 1 Y N N N N N 4.347  32.635 33.529 5.239  -0.908 -0.108 C19 A1H2C 14 
A1H2C C20 C15 C 0 1 Y N N N N N 4.660  31.984 32.345 5.014  -0.475 1.185  C20 A1H2C 15 
A1H2C C21 C16 C 0 1 Y N N N N N 5.025  32.697 31.222 4.201  0.619  1.416  C21 A1H2C 16 
A1H2C C22 C17 C 0 1 N N N N N N 3.933  31.856 34.730 6.129  -2.097 -0.361 C22 A1H2C 17 
A1H2C F2  F1  F 0 1 N N N N N N 4.960  31.544 35.527 6.058  -2.973 0.729  F2  A1H2C 18 
A1H2C F   F2  F 0 1 N N N N N N 3.320  30.714 34.408 5.707  -2.759 -1.519 F   A1H2C 19 
A1H2C F1  F3  F 0 1 N N N N N N 3.093  32.519 35.495 7.450  -1.665 -0.526 F1  A1H2C 20 
A1H2C C18 C18 C 0 1 Y N N N N N 4.409  34.021 33.556 4.647  -0.250 -1.170 C18 A1H2C 21 
A1H2C C17 C19 C 0 1 Y N N N N N 4.763  34.736 32.424 3.834  0.844  -0.939 C17 A1H2C 22 
A1H2C N1  N1  N 0 1 N N N N N N 7.677  33.851 29.497 0.413  1.712  0.386  N1  A1H2C 23 
A1H2C O1  O1  O 0 1 N N N N N N 7.995  31.879 28.440 -1.120 1.534  1.983  O1  A1H2C 24 
A1H2C N   N2  N 0 1 N N N N N N 11.153 30.745 29.035 -1.234 0.693  -2.637 N   A1H2C 25 
A1H2C P   P1  P 0 1 N N N N N N 9.477  34.864 33.223 -5.151 -1.414 1.253  P   A1H2C 26 
A1H2C O   O2  O 0 1 N N N N N N 8.912  35.196 31.886 -3.780 -1.856 1.591  O   A1H2C 27 
A1H2C C   C20 C 0 1 N N N N N N 10.467 36.226 33.840 -6.264 -2.857 1.221  C   A1H2C 28 
A1H2C C6  C21 C 0 1 Y N N N N N 11.207 31.146 32.749 -4.158 0.924  -1.962 C6  A1H2C 29 
A1H2C C5  C22 C 0 1 Y N N N N N 12.324 31.291 33.554 -5.143 0.606  -2.871 C5  A1H2C 30 
A1H2C C4  C23 C 0 1 Y N N N N N 12.582 32.488 34.166 -6.123 -0.316 -2.543 C4  A1H2C 31 
A1H2C H1  H1  H 0 1 N N N N N N 8.642  34.348 35.410 -6.743 0.100  2.257  H1  A1H2C 32 
A1H2C H2  H2  H 0 1 N N N N N N 7.576  35.500 34.536 -5.737 -0.703 3.486  H2  A1H2C 33 
A1H2C H3  H3  H 0 1 N N N N N N 7.549  33.754 34.114 -5.067 0.638  2.525  H3  A1H2C 34 
A1H2C H4  H4  H 0 1 N N N N N N 11.924 34.491 34.486 -6.891 -1.643 -1.052 H4  A1H2C 35 
A1H2C H5  H5  H 0 1 N N N N N N 8.202  31.622 31.830 -3.333 0.650  1.329  H5  A1H2C 36 
A1H2C H8  H8  H 0 1 N N N N N N 6.407  34.661 28.063 1.591  1.408  2.094  H8  A1H2C 37 
A1H2C H9  H9  H 0 1 N N N N N N 5.866  33.111 28.791 1.064  3.087  1.829  H9  A1H2C 38 
A1H2C H10 H10 H 0 1 N N N N N N 4.302  35.846 28.266 2.925  4.487  1.592  H10 A1H2C 39 
A1H2C H11 H11 H 0 1 N N N N N N 3.415  35.888 29.827 4.498  3.834  0.885  H11 A1H2C 40 
A1H2C H12 H12 H 0 1 N N N N N N 6.397  36.837 29.429 3.336  3.438  -1.335 H12 A1H2C 41 
A1H2C H13 H13 H 0 1 N N N N N N 5.510  36.878 30.991 1.763  4.091  -0.628 H13 A1H2C 42 
A1H2C H14 H14 H 0 1 N N N N N N 4.617  30.906 32.302 5.477  -0.988 2.014  H14 A1H2C 43 
A1H2C H15 H15 H 0 1 N N N N N N 5.277  32.167 30.315 4.026  0.958  2.426  H15 A1H2C 44 
A1H2C H16 H16 H 0 1 N N N N N N 4.179  34.548 34.470 4.823  -0.589 -2.181 H16 A1H2C 45 
A1H2C H17 H17 H 0 1 N N N N N N 4.798  35.815 32.464 3.371  1.357  -1.769 H17 A1H2C 46 
A1H2C H18 H18 H 0 1 N N N N N N 8.126  34.574 30.022 0.643  1.616  -0.552 H18 A1H2C 47 
A1H2C H19 H19 H 0 1 N N N N N N 10.876 35.965 34.827 -5.916 -3.568 0.471  H19 A1H2C 48 
A1H2C H20 H20 H 0 1 N N N N N N 11.293 36.425 33.141 -6.268 -3.335 2.201  H20 A1H2C 49 
A1H2C H21 H21 H 0 1 N N N N N N 9.839  37.125 33.930 -7.274 -2.532 0.971  H21 A1H2C 50 
A1H2C H22 H22 H 0 1 N N N N N N 11.034 30.204 32.250 -3.395 1.643  -2.220 H22 A1H2C 51 
A1H2C H23 H23 H 0 1 N N N N N N 12.994 30.457 33.700 -5.152 1.077  -3.843 H23 A1H2C 52 
A1H2C H24 H24 H 0 1 N N N N N N 13.469 32.605 34.772 -6.892 -0.561 -3.261 H24 A1H2C 53 
# 
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 
A1H2C O1  C11 DOUB N N 1  
A1H2C C12 N1  SING N N 2  
A1H2C C12 C13 SING N N 3  
A1H2C N   C10 TRIP N N 4  
A1H2C C11 N1  SING N N 5  
A1H2C C11 C9  SING N N 6  
A1H2C C14 C13 SING N N 7  
A1H2C C14 C15 SING N N 8  
A1H2C C10 C9  SING N N 9  
A1H2C C13 C15 SING N N 10 
A1H2C C13 C16 SING N N 11 
A1H2C C9  C8  DOUB N E 12 
A1H2C C21 C16 DOUB Y N 13 
A1H2C C21 C20 SING Y N 14 
A1H2C C16 C17 SING Y N 15 
A1H2C C8  C7  SING N N 16 
A1H2C O   P   DOUB N N 17 
A1H2C C20 C19 DOUB Y N 18 
A1H2C C17 C18 DOUB Y N 19 
A1H2C C7  C6  SING Y N 20 
A1H2C C7  C2  DOUB Y N 21 
A1H2C C6  C5  DOUB Y N 22 
A1H2C P   C2  SING N N 23 
A1H2C P   C   SING N N 24 
A1H2C P   C1  SING N N 25 
A1H2C C2  C3  SING Y N 26 
A1H2C C19 C18 SING Y N 27 
A1H2C C19 C22 SING N N 28 
A1H2C C5  C4  SING Y N 29 
A1H2C C3  C4  DOUB Y N 30 
A1H2C F   C22 SING N N 31 
A1H2C C22 F1  SING N N 32 
A1H2C C22 F2  SING N N 33 
A1H2C C1  H1  SING N N 34 
A1H2C C1  H2  SING N N 35 
A1H2C C1  H3  SING N N 36 
A1H2C C3  H4  SING N N 37 
A1H2C C8  H5  SING N N 38 
A1H2C C12 H8  SING N N 39 
A1H2C C12 H9  SING N N 40 
A1H2C C14 H10 SING N N 41 
A1H2C C14 H11 SING N N 42 
A1H2C C15 H12 SING N N 43 
A1H2C C15 H13 SING N N 44 
A1H2C C20 H14 SING N N 45 
A1H2C C21 H15 SING N N 46 
A1H2C C18 H16 SING N N 47 
A1H2C C17 H17 SING N N 48 
A1H2C N1  H18 SING N N 49 
A1H2C C   H19 SING N N 50 
A1H2C C   H20 SING N N 51 
A1H2C C   H21 SING N N 52 
A1H2C C6  H22 SING N N 53 
A1H2C C5  H23 SING N N 54 
A1H2C C4  H24 SING N N 55 
# 
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 
A1H2C InChI            InChI                1.06  "InChI=1S/C23H22F3N2O2P/c1-31(2,30)20-6-4-3-5-16(20)13-17(14-27)21(29)28-15-22(11-12-22)18-7-9-19(10-8-18)23(24,25)26/h3-10,13H,11-12,15H2,1-2H3,(H,28,29)" 
A1H2C InChIKey         InChI                1.06  OMAUAIOHGJMUIU-UHFFFAOYSA-N                                                                                                                                 
A1H2C SMILES_CANONICAL CACTVS               3.385 "C[P](C)(=O)c1ccccc1\C=C(/C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F"                                                                                             
A1H2C SMILES           CACTVS               3.385 "C[P](C)(=O)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F"                                                                                               
A1H2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CP(=O)(C)c1ccccc1/C=C(\C#N)/C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F"                                                                                              
A1H2C SMILES           "OpenEye OEToolkits" 2.0.7 "CP(=O)(C)c1ccccc1C=C(C#N)C(=O)NCC2(CC2)c3ccc(cc3)C(F)(F)F"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H2C 
_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        "(~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]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 
A1H2C "Create component" 2024-01-16 PDBE 
A1H2C "Initial release"  2024-07-03 RCSB 
# 
