data_A1CI0
# 
_chem_comp.id                                    A1CI0 
_chem_comp.name                                  "(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 Cl2 F2 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-22 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        579.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CI0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9PLY 
_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 
A1CI0 C5   C1  C  0 1 N N S N N N 0.381   -10.411 31.570 -4.378 -0.527 -1.443 C5   A1CI0 1  
A1CI0 C6   C2  C  0 1 Y N N N N N 0.012   -8.961  31.758 -4.977 -0.771 -0.081 C6   A1CI0 2  
A1CI0 C7   C3  C  0 1 Y N N N N N -1.308  -8.575  31.637 -4.611 -1.890 0.643  C7   A1CI0 3  
A1CI0 C8   C4  C  0 1 Y N N N N N -1.648  -7.245  31.667 -5.159 -2.115 1.893  C8   A1CI0 4  
A1CI0 C10  C5  C  0 1 Y N N N N N -0.664  -6.286  31.816 -6.075 -1.218 2.418  C10  A1CI0 5  
A1CI0 C13  C6  C  0 1 Y N N N N N 0.988   -7.981  31.918 -5.886 0.127  0.444  C13  A1CI0 6  
A1CI0 C15  C7  C  0 1 N N N N N N 1.208   -12.071 29.943 -4.605 -1.038 -3.859 C15  A1CI0 7  
A1CI0 C20  C8  C  0 1 Y N N N N N -3.475  -13.922 34.587 1.630  -0.304 -0.583 C20  A1CI0 8  
A1CI0 C21  C9  C  0 1 N N N N N N -4.171  -14.665 35.575 2.949  0.102  -0.282 C21  A1CI0 9  
A1CI0 C22  C10 C  0 1 N N N N N N -5.404  -15.148 35.588 3.968  -0.794 -0.349 C22  A1CI0 10 
A1CI0 C26  C11 C  0 1 N N N N N N -9.164  -16.109 38.152 8.615  -2.045 0.048  C26  A1CI0 11 
A1CI0 C1   C12 C  0 1 Y N N N N N -1.976  -12.678 33.438 -0.622 -0.361 -0.938 C1   A1CI0 12 
A1CI0 C2   C13 C  0 1 N N N N N N -0.774  -11.861 33.133 -2.037 0.027  -1.058 C2   A1CI0 13 
A1CI0 O3   O1  O  0 1 N N N N N N 0.089   -11.675 33.973 -2.375 1.173  -0.826 O3   A1CI0 14 
A1CI0 N4   N1  N  0 1 N N N N N N -0.702  -11.327 31.925 -2.958 -0.886 -1.424 N4   A1CI0 15 
A1CI0 CL9  CL1 CL 0 0 N N N N N N -3.312  -6.794  31.606 -4.701 -3.521 2.803  CL9  A1CI0 16 
A1CI0 F11  F1  F  0 1 N N N N N N -1.000  -4.969  31.753 -6.611 -1.435 3.639  F11  A1CI0 17 
A1CI0 C12  C14 C  0 1 Y N N N N N 0.653   -6.638  31.948 -6.440 -0.098 1.691  C12  A1CI0 18 
A1CI0 C14  C15 C  0 1 N N N N N N 0.807   -10.634 30.146 -5.107 -1.383 -2.481 C14  A1CI0 19 
A1CI0 O16  O2  O  0 1 N N N N N N 2.137   -12.554 30.594 -3.692 -0.250 -3.992 O16  A1CI0 20 
A1CI0 N17  N2  N  0 1 N N N N N N 0.454   -12.773 29.112 -5.170 -1.604 -4.944 N17  A1CI0 21 
A1CI0 C18  C16 C  0 1 Y N N N N N -3.074  -12.913 32.641 -0.087 -1.614 -1.158 C18  A1CI0 22 
A1CI0 N19  N3  N  0 1 Y N N N N N -3.976  -13.637 33.347 1.239  -1.572 -0.950 N19  A1CI0 23 
A1CI0 C23  C17 C  0 1 N N N N N N -5.951  -15.878 36.752 5.288  -0.387 -0.047 C23  A1CI0 24 
A1CI0 N24  N4  N  0 1 N N N N N N -7.231  -16.235 36.642 6.299  -1.276 -0.114 N24  A1CI0 25 
A1CI0 C25  C18 C  0 1 N N N N N N -7.952  -16.907 37.714 7.667  -0.854 0.199  C25  A1CI0 26 
A1CI0 O30  O3  O  0 1 N N N N N N -5.280  -16.117 37.764 5.512  0.767  0.273  O30  A1CI0 27 
A1CI0 C31  C19 C  0 1 Y N N N N N -2.234  -13.323 34.693 0.498  0.506  -0.554 C31  A1CI0 28 
A1CI0 C32  C20 C  0 1 Y N N N N N -1.418  -13.358 35.908 0.437  1.942  -0.207 C32  A1CI0 29 
A1CI0 C33  C21 C  0 1 Y N N N N N -0.243  -14.079 35.991 0.232  2.336  1.118  C33  A1CI0 30 
A1CI0 F34  F2  F  0 1 N N N N N N 0.181   -14.744 34.901 0.090  1.406  2.087  F34  A1CI0 31 
A1CI0 C35  C22 C  0 1 Y N N N N N 0.531   -14.132 37.122 0.177  3.680  1.434  C35  A1CI0 32 
A1CI0 C36  C23 C  0 1 Y N N N N N 0.099   -13.420 38.223 0.323  4.634  0.441  C36  A1CI0 33 
A1CI0 CL37 CL2 CL 0 0 N N N N N N 1.034   -13.481 39.686 0.251  6.320  0.846  CL37 A1CI0 34 
A1CI0 C38  C24 C  0 1 Y N N N N N -1.059  -12.685 38.200 0.526  4.248  -0.874 C38  A1CI0 35 
A1CI0 C39  C25 C  0 1 Y N N N N N -1.815  -12.656 37.045 0.590  2.910  -1.202 C39  A1CI0 36 
A1CI0 H1   H1  H  0 1 N N N N N N 1.244   -10.626 32.218 -4.484 0.526  -1.702 H1   A1CI0 37 
A1CI0 H2   H2  H  0 1 N N N N N N -2.078  -9.323  31.518 -3.897 -2.589 0.234  H2   A1CI0 38 
A1CI0 H3   H3  H  0 1 N N N N N N 2.023   -8.273  32.020 -6.168 1.003  -0.121 H3   A1CI0 39 
A1CI0 H4   H4  H  0 1 N N N N N N -3.599  -14.872 36.467 3.148  1.125  0.002  H4   A1CI0 40 
A1CI0 H5   H5  H  0 1 N N N N N N -6.031  -15.004 34.720 3.770  -1.817 -0.632 H5   A1CI0 41 
A1CI0 H6   H6  H  0 1 N N N N N N -10.113 -16.656 38.247 8.314  -2.838 0.732  H6   A1CI0 42 
A1CI0 H7   H7  H  0 1 N N N N N N -9.036  -15.443 39.018 8.574  -2.415 -0.977 H7   A1CI0 43 
A1CI0 H9   H9  H  0 1 N N N N N N -1.399  -11.553 31.244 -2.681 -1.781 -1.674 H9   A1CI0 44 
A1CI0 H10  H10 H  0 1 N N N N N N 1.415   -5.883  32.073 -7.154 0.602  2.099  H10  A1CI0 45 
A1CI0 H11  H11 H  0 1 N N N N N N 1.663   -9.982  29.916 -4.918 -2.438 -2.279 H11  A1CI0 46 
A1CI0 H12  H12 H  0 1 N N N N N N -0.030  -10.392 29.474 -6.178 -1.189 -2.425 H12  A1CI0 47 
A1CI0 H13  H13 H  0 1 N N N N N N 0.625   -13.750 28.986 -5.899 -2.234 -4.837 H13  A1CI0 48 
A1CI0 H14  H14 H  0 1 N N N N N N -0.287  -12.326 28.610 -4.846 -1.381 -5.831 H14  A1CI0 49 
A1CI0 H15  H15 H  0 1 N N N N N N -3.196  -12.576 31.622 -0.646 -2.489 -1.454 H15  A1CI0 50 
A1CI0 H16  H16 H  0 1 N N N N N N -4.874  -13.921 33.011 1.837  -2.330 -1.045 H16  A1CI0 51 
A1CI0 H17  H17 H  0 1 N N N N N N -7.715  -16.033 35.790 6.121  -2.194 -0.368 H17  A1CI0 52 
A1CI0 H18  H18 H  0 1 N N N N N N -8.283  -17.894 37.359 7.708  -0.484 1.223  H18  A1CI0 53 
A1CI0 H19  H19 H  0 1 N N N N N N -7.278  -17.034 38.574 7.968  -0.061 -0.486 H19  A1CI0 54 
A1CI0 H20  H20 H  0 1 N N N N N N 1.444   -14.709 37.150 0.019  3.987  2.457  H20  A1CI0 55 
A1CI0 H21  H21 H  0 1 N N N N N N -1.375  -12.136 39.074 0.639  4.997  -1.643 H21  A1CI0 56 
A1CI0 H22  H22 H  0 1 N N N N N N -2.728  -12.080 37.022 0.753  2.612  -2.227 H22  A1CI0 57 
A1CI0 C3   C31 C  0 1 N N N N N N ?       ?       ?      10.043 -1.605 0.374  C3   A1CI0 58 
A1CI0 O1   O11 O  0 1 N N N N N N ?       ?       ?      10.929 -2.718 0.233  O1   A1CI0 59 
A1CI0 C9   C91 C  0 1 N N N N N N ?       ?       ?      12.296 -2.413 0.516  C9   A1CI0 60 
A1CI0 H8   H8  H  0 1 N N N N N N ?       ?       ?      10.344 -0.812 -0.311 H8   A1CI0 61 
A1CI0 H23  H23 H  0 1 N N N N N N ?       ?       ?      10.085 -1.236 1.398  H23  A1CI0 62 
A1CI0 H24  H24 H  0 1 N N N N N N ?       ?       ?      12.644 -1.636 -0.166 H24  A1CI0 63 
A1CI0 H25  H25 H  0 1 N N N N N N ?       ?       ?      12.384 -2.060 1.544  H25  A1CI0 64 
A1CI0 H26  H26 H  0 1 N N N N N N ?       ?       ?      12.903 -3.309 0.386  H26  A1CI0 65 
# 
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 
A1CI0 N17 C15  SING N N 1  
A1CI0 C15 C14  SING N N 2  
A1CI0 C15 O16  DOUB N N 3  
A1CI0 C14 C5   SING N N 4  
A1CI0 C5  C6   SING N N 5  
A1CI0 C5  N4   SING N N 6  
A1CI0 CL9 C8   SING N N 7  
A1CI0 C7  C8   DOUB Y N 8  
A1CI0 C7  C6   SING Y N 9  
A1CI0 C8  C10  SING Y N 10 
A1CI0 F11 C10  SING N N 11 
A1CI0 C6  C13  DOUB Y N 12 
A1CI0 C10 C12  DOUB Y N 13 
A1CI0 C13 C12  SING Y N 14 
A1CI0 N4  C2   SING N N 15 
A1CI0 C18 N19  SING Y N 16 
A1CI0 C18 C1   DOUB Y N 17 
A1CI0 C2  C1   SING N N 18 
A1CI0 C2  O3   DOUB N N 19 
A1CI0 N19 C20  SING Y N 20 
A1CI0 C1  C31  SING Y N 21 
A1CI0 C20 C31  DOUB Y N 22 
A1CI0 C20 C21  SING N N 23 
A1CI0 C31 C32  SING N N 24 
A1CI0 F34 C33  SING N N 25 
A1CI0 C21 C22  DOUB N E 26 
A1CI0 C22 C23  SING N N 27 
A1CI0 C32 C33  DOUB Y N 28 
A1CI0 C32 C39  SING Y N 29 
A1CI0 C33 C35  SING Y N 30 
A1CI0 N24 C23  SING N N 31 
A1CI0 N24 C25  SING N N 32 
A1CI0 C23 O30  DOUB N N 33 
A1CI0 C39 C38  DOUB Y N 34 
A1CI0 C35 C36  DOUB Y N 35 
A1CI0 C25 C26  SING N N 36 
A1CI0 C38 C36  SING Y N 37 
A1CI0 C36 CL37 SING N N 38 
A1CI0 C5  H1   SING N N 39 
A1CI0 C7  H2   SING N N 40 
A1CI0 C13 H3   SING N N 41 
A1CI0 C21 H4   SING N N 42 
A1CI0 C22 H5   SING N N 43 
A1CI0 C26 H6   SING N N 44 
A1CI0 C26 H7   SING N N 45 
A1CI0 N4  H9   SING N N 46 
A1CI0 C12 H10  SING N N 47 
A1CI0 C14 H11  SING N N 48 
A1CI0 C14 H12  SING N N 49 
A1CI0 N17 H13  SING N N 50 
A1CI0 N17 H14  SING N N 51 
A1CI0 C18 H15  SING N N 52 
A1CI0 N19 H16  SING N N 53 
A1CI0 N24 H17  SING N N 54 
A1CI0 C25 H18  SING N N 55 
A1CI0 C25 H19  SING N N 56 
A1CI0 C35 H20  SING N N 57 
A1CI0 C38 H21  SING N N 58 
A1CI0 C39 H22  SING N N 59 
A1CI0 C26 C3   SING N N 60 
A1CI0 C3  O1   SING N N 61 
A1CI0 O1  C9   SING N N 62 
A1CI0 C3  H8   SING N N 63 
A1CI0 C3  H23  SING N N 64 
A1CI0 C9  H24  SING N N 65 
A1CI0 C9  H25  SING N N 66 
A1CI0 C9  H26  SING N N 67 
# 
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 
A1CI0 SMILES           ACDLabs              14.52   "O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCCOC)c1c1ccc(Cl)cc1F"                                                                                                                                                          
A1CI0 InChI            InChI                1.06    "InChI=1S/C27H26Cl2F2N4O4/c1-39-10-2-9-33-25(37)8-7-22-26(17-5-4-16(28)12-21(17)31)18(14-34-22)27(38)35-23(13-24(32)36)15-3-6-20(30)19(29)11-15/h3-8,11-12,14,23,34H,2,9-10,13H2,1H3,(H2,32,36)(H,33,37)(H,35,38)/b8-7+/t23-/m0/s1" 
A1CI0 InChIKey         InChI                1.06    LYOVEJQNXMPQIE-MNQSQUENSA-N                                                                                                                                                                                                         
A1CI0 SMILES_CANONICAL CACTVS               3.385   "COCCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F"                                                                                                                                                     
A1CI0 SMILES           CACTVS               3.385   "COCCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F"                                                                                                                                                         
A1CI0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COCCCNC(=O)/C=C/c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl"                                                                                                                                                   
A1CI0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCCCNC(=O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)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 
A1CI0 "SYSTEMATIC NAME" ACDLabs              14.52   "(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(3-methoxypropyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide"                                       
A1CI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-[(~{E})-3-(3-methoxypropylamino)-3-oxidanylidene-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 
A1CI0 "Create component" 2025-07-22 RCSB 
A1CI0 "Initial release"  2025-07-30 RCSB 
# 
