data_A1CVQ
# 
_chem_comp.id                                    A1CVQ 
_chem_comp.name                                  "(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H24 Cl2 F2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-24 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        557.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CVQ 
_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        9YE4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1CVQ N1   N1  N  0 1 N N N N N N -1.463  -11.342 32.366 2.577  0.435  -0.685 N1   A1CVQ 1  
A1CVQ C4   C1  C  0 1 Y N N N N N -2.070  -8.592  31.906 6.048  0.463  0.336  C4   A1CVQ 2  
A1CVQ C5   C2  C  0 1 Y N N N N N -2.402  -7.250  31.911 7.007  1.394  0.691  C5   A1CVQ 3  
A1CVQ C7   C3  C  0 1 Y N N N N N -1.407  -6.297  32.027 6.869  2.715  0.295  C7   A1CVQ 4  
A1CVQ C10  C4  C  0 1 Y N N N N N 0.235   -8.006  32.159 4.814  2.168  -0.809 C10  A1CVQ 5  
A1CVQ C17  C5  C  0 1 Y N N N N N -3.018  -13.404 35.078 -1.105 -0.450 -0.136 C17  A1CVQ 6  
A1CVQ C20  C6  C  0 1 Y N N N N N -1.924  -12.960 38.647 -1.743 -4.057 -0.965 C20  A1CVQ 7  
A1CVQ C21  C7  C  0 1 Y N N N N N -0.665  -13.529 38.602 -1.671 -4.640 0.290  C21  A1CVQ 8  
A1CVQ C24  C8  C  0 1 Y N N N N N -0.930  -13.998 36.312 -1.232 -2.501 1.277  C24  A1CVQ 9  
A1CVQ C26  C9  C  0 1 Y N N N N N -4.272  -14.034 34.886 -2.085 0.538  -0.087 C26  A1CVQ 10 
A1CVQ C28  C10 C  0 1 N N N N N N -6.325  -15.250 35.488 -4.319 1.383  0.143  C28  A1CVQ 11 
A1CVQ C2   C11 C  0 1 N N S N N N -0.367  -10.457 31.984 3.908  -0.165 -0.800 C2   A1CVQ 12 
A1CVQ C3   C12 C  0 1 Y N N N N N -0.747  -8.987  32.028 4.952  0.850  -0.414 C3   A1CVQ 13 
A1CVQ CL6  CL1 CL 0 0 N N N N N N -4.066  -6.773  31.790 8.382  0.909  1.633  CL6  A1CVQ 14 
A1CVQ F8   F1  F  0 1 N N N N N N -1.719  -4.984  31.849 7.805  3.626  0.641  F8   A1CVQ 15 
A1CVQ C9   C13 C  0 1 Y N N N N N -0.092  -6.657  32.155 5.771  3.100  -0.455 C9   A1CVQ 16 
A1CVQ C11  C14 C  0 1 N N N N N N 0.133   -10.846 30.657 4.142  -0.613 -2.244 C11  A1CVQ 17 
A1CVQ C12  C15 C  0 1 N N N N N N 0.720   -12.180 30.676 3.198  -1.691 -2.583 C12  A1CVQ 18 
A1CVQ N13  N2  N  0 1 N N N N N N 1.178   -13.207 30.736 2.470  -2.523 -2.844 N13  A1CVQ 19 
A1CVQ C14  C16 C  0 1 N N N N N N -1.552  -11.830 33.603 1.500  -0.348 -0.480 C14  A1CVQ 20 
A1CVQ O15  O1  O  0 1 N N N N N N -0.736  -11.554 34.487 1.632  -1.554 -0.396 O15  A1CVQ 21 
A1CVQ C16  C17 C  0 1 Y N N N N N -2.728  -12.690 33.886 0.162  0.256  -0.359 C16  A1CVQ 22 
A1CVQ C18  C18 C  0 1 Y N N N N N -2.199  -13.435 36.292 -1.299 -1.908 0.012  C18  A1CVQ 23 
A1CVQ C19  C19 C  0 1 Y N N N N N -2.689  -12.911 37.493 -1.557 -2.699 -1.109 C19  A1CVQ 24 
A1CVQ CL22 CL2 CL 0 0 N N N N N N 0.328   -13.502 40.033 -1.900 -6.353 0.461  CL22 A1CVQ 25 
A1CVQ C23  C20 C  0 1 Y N N N N N -0.146  -14.062 37.445 -1.415 -3.864 1.407  C23  A1CVQ 26 
A1CVQ F25  F2  F  0 1 N N N N N N -0.438  -14.502 35.184 -0.982 -1.743 2.367  F25  A1CVQ 27 
A1CVQ C27  C21 C  0 1 N N N N N N -5.086  -14.840 35.752 -3.467 0.326  0.117  C27  A1CVQ 28 
A1CVQ C29  C22 C  0 1 N N N N N N -7.084  -16.083 36.447 -5.702 1.172  0.347  C29  A1CVQ 29 
A1CVQ O30  O2  O  0 1 N N N N N N -6.541  -16.516 37.455 -6.142 0.038  0.408  O30  A1CVQ 30 
A1CVQ N31  N3  N  0 1 N N N N N N -8.385  -16.351 36.181 -6.534 2.225  0.473  N31  A1CVQ 31 
A1CVQ C32  C23 C  0 1 N N N N N N -9.235  -17.035 37.173 -6.039 3.596  0.286  C32  A1CVQ 32 
A1CVQ C33  C24 C  0 1 N N N N N N -9.991  -18.168 36.553 -6.915 4.298  -0.757 C33  A1CVQ 33 
A1CVQ C34  C25 C  0 1 N N N N N N -10.804 -17.690 35.372 -8.381 4.212  -0.327 C34  A1CVQ 34 
A1CVQ C35  C26 C  0 1 N N N N N N -9.907  -17.023 34.365 -8.806 2.743  -0.250 C35  A1CVQ 35 
A1CVQ C36  C27 C  0 1 N N N N N N -9.143  -15.886 35.002 -7.953 2.023  0.794  C36  A1CVQ 36 
A1CVQ N37  N4  N  0 1 Y N N N N N -4.694  -13.724 33.621 -1.472 1.757  -0.271 N37  A1CVQ 37 
A1CVQ C38  C28 C  0 1 Y N N N N N -3.788  -12.896 33.021 -0.148 1.599  -0.432 C38  A1CVQ 38 
A1CVQ H1   H1  H  0 1 N N N N N N -2.158  -11.586 31.689 2.471  1.397  -0.752 H1   A1CVQ 39 
A1CVQ H2   H2  H  0 1 N N N N N N -2.846  -9.337  31.806 6.157  -0.567 0.640  H2   A1CVQ 40 
A1CVQ H3   H3  H  0 1 N N N N N N 1.268   -8.301  32.265 3.958  2.468  -1.395 H3   A1CVQ 41 
A1CVQ H4   H4  H  0 1 N N N N N N -2.308  -12.558 39.573 -1.942 -4.669 -1.832 H4   A1CVQ 42 
A1CVQ H5   H5  H  0 1 N N N N N N -6.786  -14.968 34.553 -3.941 2.386  0.008  H5   A1CVQ 43 
A1CVQ H6   H6  H  0 1 N N N N N N 0.451   -10.602 32.705 3.976  -1.027 -0.137 H6   A1CVQ 44 
A1CVQ H7   H7  H  0 1 N N N N N N 0.677   -5.905  32.251 5.662  4.129  -0.764 H7   A1CVQ 45 
A1CVQ H8   H8  H  0 1 N N N N N N 0.898   -10.123 30.338 3.987  0.230  -2.916 H8   A1CVQ 46 
A1CVQ H9   H9  H  0 1 N N N N N N -0.703  -10.834 29.943 5.164  -0.979 -2.350 H9   A1CVQ 47 
A1CVQ H10  H10 H  0 1 N N N N N N -3.672  -12.464 37.521 -1.610 -2.247 -2.089 H10  A1CVQ 48 
A1CVQ H11  H11 H  0 1 N N N N N N 0.835   -14.512 37.425 -1.363 -4.324 2.383  H11  A1CVQ 49 
A1CVQ H12  H12 H  0 1 N N N N N N -4.657  -15.139 36.697 -3.845 -0.676 0.252  H12  A1CVQ 50 
A1CVQ H13  H13 H  0 1 N N N N N N -8.599  -17.428 37.980 -6.093 4.135  1.232  H13  A1CVQ 51 
A1CVQ H14  H14 H  0 1 N N N N N N -9.951  -16.312 37.590 -5.006 3.567  -0.060 H14  A1CVQ 52 
A1CVQ H15  H15 H  0 1 N N N N N N -10.667 -18.603 37.303 -6.619 5.344  -0.835 H15  A1CVQ 53 
A1CVQ H16  H16 H  0 1 N N N N N N -9.278  -18.934 36.213 -6.789 3.811  -1.724 H16  A1CVQ 54 
A1CVQ H17  H17 H  0 1 N N N N N N -11.561 -16.971 35.718 -8.501 4.677  0.651  H17  A1CVQ 55 
A1CVQ H18  H18 H  0 1 N N N N N N -11.303 -18.550 34.902 -9.004 4.732  -1.055 H18  A1CVQ 56 
A1CVQ H19  H19 H  0 1 N N N N N N -10.519 -16.629 33.540 -9.857 2.681  0.033  H19  A1CVQ 57 
A1CVQ H20  H20 H  0 1 N N N N N N -9.193  -17.762 33.971 -8.662 2.275  -1.223 H20  A1CVQ 58 
A1CVQ H21  H21 H  0 1 N N N N N N -8.441  -15.467 34.266 -8.184 0.958  0.782  H21  A1CVQ 59 
A1CVQ H22  H22 H  0 1 N N N N N N -9.853  -15.107 35.316 -8.161 2.434  1.782  H22  A1CVQ 60 
A1CVQ H23  H23 H  0 1 N N N N N N -5.539  -14.054 33.199 -1.932 2.611  -0.281 H23  A1CVQ 61 
A1CVQ H24  H24 H  0 1 N N N N N N -3.884  -12.471 32.033 0.562  2.397  -0.593 H24  A1CVQ 62 
# 
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 
A1CVQ C11 C12  SING N N 1  
A1CVQ C11 C2   SING N N 2  
A1CVQ C12 N13  TRIP N N 3  
A1CVQ CL6 C5   SING N N 4  
A1CVQ F8  C7   SING N N 5  
A1CVQ C4  C5   DOUB Y N 6  
A1CVQ C4  C3   SING Y N 7  
A1CVQ C5  C7   SING Y N 8  
A1CVQ C2  C3   SING N N 9  
A1CVQ C2  N1   SING N N 10 
A1CVQ C7  C9   DOUB Y N 11 
A1CVQ C3  C10  DOUB Y N 12 
A1CVQ C9  C10  SING Y N 13 
A1CVQ N1  C14  SING N N 14 
A1CVQ C38 N37  SING Y N 15 
A1CVQ C38 C16  DOUB Y N 16 
A1CVQ C14 C16  SING N N 17 
A1CVQ C14 O15  DOUB N N 18 
A1CVQ N37 C26  SING Y N 19 
A1CVQ C16 C17  SING Y N 20 
A1CVQ C35 C36  SING N N 21 
A1CVQ C35 C34  SING N N 22 
A1CVQ C26 C17  DOUB Y N 23 
A1CVQ C26 C27  SING N N 24 
A1CVQ C36 N31  SING N N 25 
A1CVQ C17 C18  SING N N 26 
A1CVQ F25 C24  SING N N 27 
A1CVQ C34 C33  SING N N 28 
A1CVQ C28 C27  DOUB N E 29 
A1CVQ C28 C29  SING N N 30 
A1CVQ N31 C29  SING N N 31 
A1CVQ N31 C32  SING N N 32 
A1CVQ C18 C24  DOUB Y N 33 
A1CVQ C18 C19  SING Y N 34 
A1CVQ C24 C23  SING Y N 35 
A1CVQ C29 O30  DOUB N N 36 
A1CVQ C33 C32  SING N N 37 
A1CVQ C23 C21  DOUB Y N 38 
A1CVQ C19 C20  DOUB Y N 39 
A1CVQ C21 C20  SING Y N 40 
A1CVQ C21 CL22 SING N N 41 
A1CVQ N1  H1   SING N N 42 
A1CVQ C4  H2   SING N N 43 
A1CVQ C10 H3   SING N N 44 
A1CVQ C20 H4   SING N N 45 
A1CVQ C28 H5   SING N N 46 
A1CVQ C2  H6   SING N N 47 
A1CVQ C9  H7   SING N N 48 
A1CVQ C11 H8   SING N N 49 
A1CVQ C11 H9   SING N N 50 
A1CVQ C19 H10  SING N N 51 
A1CVQ C23 H11  SING N N 52 
A1CVQ C27 H12  SING N N 53 
A1CVQ C32 H13  SING N N 54 
A1CVQ C32 H14  SING N N 55 
A1CVQ C33 H15  SING N N 56 
A1CVQ C33 H16  SING N N 57 
A1CVQ C34 H17  SING N N 58 
A1CVQ C34 H18  SING N N 59 
A1CVQ C35 H19  SING N N 60 
A1CVQ C35 H20  SING N N 61 
A1CVQ C36 H21  SING N N 62 
A1CVQ C36 H22  SING N N 63 
A1CVQ N37 H23  SING N N 64 
A1CVQ C38 H24  SING N N 65 
# 
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 
A1CVQ SMILES           ACDLabs              14.52   "O=C(/C=C/c1[NH]cc(C(=O)NC(CC#N)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1"                                                                                                                                    
A1CVQ InChI            InChI                1.06    "InChI=1S/C28H24Cl2F2N4O2/c29-18-5-6-19(23(32)15-18)27-20(16-34-25(27)8-9-26(37)36-12-2-1-3-13-36)28(38)35-24(10-11-33)17-4-7-22(31)21(30)14-17/h4-9,14-16,24,34H,1-3,10,12-13H2,(H,35,38)/b9-8+/t24-/m0/s1" 
A1CVQ InChIKey         InChI                1.06    JRFYWQJVRXXZON-KDLSMAQYSA-N                                                                                                                                                                                  
A1CVQ SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1Cl)[C@H](CC#N)NC(=O)c2c[nH]c(/C=C/C(=O)N3CCCCC3)c2c4ccc(Cl)cc4F"                                                                                                                                  
A1CVQ SMILES           CACTVS               3.385   "Fc1ccc(cc1Cl)[CH](CC#N)NC(=O)c2c[nH]c(C=CC(=O)N3CCCCC3)c2c4ccc(Cl)cc4F"                                                                                                                                     
A1CVQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1[C@H](CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F"                                                                                                                                
A1CVQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(CC#N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)C=CC(=O)N4CCCCC4)Cl)F"                                                                                                                                      
# 
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 
A1CVQ "SYSTEMATIC NAME" ACDLabs              14.52   "(4P)-4-(4-chloro-2-fluorophenyl)-N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyanoethyl]-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide"                            
A1CVQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-(4-chloranyl-2-fluoranyl-phenyl)-~{N}-[(1~{S})-1-(3-chloranyl-4-fluoranyl-phenyl)-2-cyano-ethyl]-5-[(~{E})-3-oxidanylidene-3-piperidin-1-yl-prop-1-enyl]-1~{H}-pyrrole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CVQ "Create component" 2025-09-24 RCSB 
A1CVQ "Initial release"  2025-11-12 RCSB 
# 
