data_A1CSX
# 
_chem_comp.id                                    A1CSX 
_chem_comp.name                                  "(4P,5M)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H28 Cl2 F2 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-10 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        617.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CSX 
_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        9Y76 
_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 
A1CSX N1  N1  N  0 1 Y N N N N N -3.796 -13.873 33.639 0.647  2.350  -1.311 N1  A1CSX 1  
A1CSX C4  C1  C  0 1 N N N N N N -0.644 -11.912 33.388 -2.304 1.005  0.348  C4  A1CSX 2  
A1CSX C7  C2  C  0 1 N N S N N N 0.389  -10.356 31.814 -4.627 1.580  0.806  C7  A1CSX 3  
A1CSX C8  C3  C  0 1 N N N N N N 0.794  -10.568 30.370 -5.389 2.865  1.135  C8  A1CSX 4  
A1CSX C13 C4  C  0 1 Y N N N N N -1.362 -8.548  31.886 -6.173 -0.267 0.123  C13 A1CSX 5  
A1CSX C20 C5  C  0 1 Y N N N N N -2.012 -13.531 34.932 0.182  0.424  -0.292 C20 A1CSX 6  
A1CSX C21 C6  C  0 1 Y N N N N N -1.162 -13.552 36.114 0.293  -0.940 0.272  C21 A1CSX 7  
A1CSX C22 C7  C  0 1 Y N N N N N -1.527 -12.832 37.257 -0.027 -2.050 -0.511 C22 A1CSX 8  
A1CSX C24 C8  C  0 1 Y N N N N N 0.406  -13.633 38.400 0.500  -3.494 1.327  C24 A1CSX 9  
A1CSX C26 C9  C  0 1 Y N N N N N 0.800  -14.355 37.296 0.825  -2.398 2.109  C26 A1CSX 10 
A1CSX C2  C10 C  0 1 Y N N N N N -2.939 -13.047 32.934 -0.636 2.457  -0.896 C2  A1CSX 11 
A1CSX C3  C11 C  0 1 Y N N N N N -1.817 -12.812 33.706 -0.997 1.305  -0.256 C3  A1CSX 12 
A1CSX O5  O1  O  0 1 N N N N N N 0.263  -11.737 34.204 -2.492 -0.068 0.890  O5  A1CSX 13 
A1CSX N6  N2  N  0 1 N N N N N N -0.647 -11.326 32.186 -3.294 1.918  0.301  N6  A1CSX 14 
A1CSX C9  C12 C  0 1 N N N N N N 1.228  -11.999 30.157 -4.711 3.572  2.280  C9  A1CSX 15 
A1CSX N10 N3  N  0 1 N N N N N N 0.451  -12.746 29.388 -5.142 4.787  2.672  N10 A1CSX 16 
A1CSX O11 O2  O  0 1 N N N N N N 2.269  -12.410 30.660 -3.777 3.047  2.849  O11 A1CSX 17 
A1CSX C12 C13 C  0 1 Y N N N N N -0.032 -8.917  31.997 -5.380 0.805  -0.245 C12 A1CSX 18 
A1CSX C14 C14 C  0 1 Y N N N N N -1.716 -7.217  31.906 -6.864 -0.979 -0.840 C14 A1CSX 19 
A1CSX CL1 CL1 CL 0 0 N N N N N N -3.373 -6.772  31.818 -7.860 -2.324 -0.378 CL1 A1CSX 20 
A1CSX C16 C15 C  0 1 Y N N N N N -0.741 -6.254  32.037 -6.762 -0.617 -2.174 C16 A1CSX 21 
A1CSX F17 F1  F  0 1 N N N N N N -1.090 -4.944  31.997 -7.437 -1.311 -3.116 F17 A1CSX 22 
A1CSX C18 C16 C  0 1 Y N N N N N 0.580  -6.592  32.160 -5.968 0.456  -2.540 C18 A1CSX 23 
A1CSX C19 C17 C  0 1 Y N N N N N 0.930  -7.927  32.140 -5.278 1.166  -1.575 C19 A1CSX 24 
A1CSX C23 C18 C  0 1 Y N N N N N -0.745 -12.870 38.396 0.078  -3.319 0.020  C23 A1CSX 25 
A1CSX CL2 CL2 CL 0 0 N N N N N N 1.419  -13.648 39.822 0.630  -5.095 1.987  CL2 A1CSX 26 
A1CSX C27 C19 C  0 1 Y N N N N N 0.004  -14.299 36.185 0.724  -1.122 1.589  C27 A1CSX 27 
A1CSX F28 F2  F  0 1 N N N N N N 0.339  -15.075 35.139 1.041  -0.053 2.351  F28 A1CSX 28 
A1CSX C29 C20 C  0 1 Y N N N N N -3.244 -14.170 34.854 1.163  1.130  -0.958 C29 A1CSX 29 
A1CSX C30 C21 C  0 1 Y N N N N N -3.914 -15.080 35.807 2.532  0.651  -1.247 C30 A1CSX 30 
A1CSX C31 C22 C  0 1 Y N N N N N -5.223 -15.561 35.745 2.884  -0.621 -1.743 C31 A1CSX 31 
A1CSX N32 N4  N  0 1 Y N N N N N -5.528 -16.324 36.782 4.183  -0.664 -1.866 N32 A1CSX 32 
A1CSX N33 N5  N  0 1 Y N N N N N -4.399 -16.336 37.535 4.712  0.566  -1.457 N33 A1CSX 33 
A1CSX C34 C23 C  0 1 N N N N N N -4.372 -17.075 38.803 6.131  0.928  -1.442 C34 A1CSX 34 
A1CSX C35 C24 C  0 1 N N N N N N -4.386 -18.547 38.516 6.911  -0.101 -0.622 C35 A1CSX 35 
A1CSX N36 N6  N  0 1 N N N N N N -4.247 -19.421 39.741 8.334  0.262  -0.606 N36 A1CSX 36 
A1CSX C37 C25 C  0 1 N N N N N N -2.851 -19.413 40.283 9.148  -0.820 -0.034 C37 A1CSX 37 
A1CSX C38 C26 C  0 1 N N N N N N -2.786 -20.254 41.525 10.626 -0.425 -0.091 C38 A1CSX 38 
A1CSX O39 O3  O  0 1 N N N N N N -3.158 -21.602 41.256 10.811 0.814  0.599  O39 A1CSX 39 
A1CSX C40 C27 C  0 1 N N N N N N -4.515 -21.657 40.785 10.034 1.890  0.067  C40 A1CSX 40 
A1CSX C41 C28 C  0 1 N N N N N N -4.693 -20.855 39.517 8.550  1.519  0.126  C41 A1CSX 41 
A1CSX C42 C29 C  0 1 Y N N N N N -3.413 -15.603 36.984 3.688  1.363  -1.087 C42 A1CSX 42 
A1CSX H1  H1  H  0 1 N N N N N N -4.682 -14.202 33.311 1.133  3.037  -1.795 H1  A1CSX 43 
A1CSX H2  H2  H  0 1 N N N N N N 1.274  -10.533 32.443 -4.532 0.973  1.706  H2  A1CSX 44 
A1CSX H3  H3  H  0 1 N N N N N N 1.628  -9.894  30.123 -5.398 3.516  0.261  H3  A1CSX 45 
A1CSX H4  H4  H  0 1 N N N N N N -0.062 -10.346 29.716 -6.413 2.619  1.415  H4  A1CSX 46 
A1CSX H5  H5  H  0 1 N N N N N N -2.124 -9.306  31.783 -6.248 -0.550 1.162  H5  A1CSX 47 
A1CSX H6  H6  H  0 1 N N N N N N -2.430 -12.240 37.249 -0.356 -1.915 -1.530 H6  A1CSX 48 
A1CSX H7  H7  H  0 1 N N N N N N 1.705  -14.944 37.307 1.158  -2.541 3.126  H7  A1CSX 49 
A1CSX H8  H8  H  0 1 N N N N N N -3.117 -12.652 31.945 -1.273 3.317  -1.046 H8  A1CSX 50 
A1CSX H9  H9  H  0 1 N N N N N N -1.367 -11.553 31.530 -3.124 2.800  -0.067 H9  A1CSX 51 
A1CSX H10 H10 H  0 1 N N N N N N 0.703  -13.694 29.193 -5.889 5.207  2.217  H10 A1CSX 52 
A1CSX H11 H11 H  0 1 N N N N N N -0.388 -12.362 29.002 -4.706 5.242  3.409  H11 A1CSX 53 
A1CSX H12 H12 H  0 1 N N N N N N 1.335  -5.828  32.271 -5.887 0.738  -3.579 H12 A1CSX 54 
A1CSX H13 H13 H  0 1 N N N N N N 1.969  -8.206  32.237 -4.659 2.003  -1.861 H13 A1CSX 55 
A1CSX H14 H14 H  0 1 N N N N N N -1.031 -12.309 39.273 -0.169 -4.178 -0.586 H14 A1CSX 56 
A1CSX H15 H15 H  0 1 N N N N N N -5.909 -15.336 34.942 2.197  -1.421 -1.980 H15 A1CSX 57 
A1CSX H16 H16 H  0 1 N N N N N N -3.459 -16.817 39.360 6.513  0.945  -2.462 H16 A1CSX 58 
A1CSX H17 H17 H  0 1 N N N N N N -5.255 -16.809 39.403 6.249  1.915  -0.994 H17 A1CSX 59 
A1CSX H18 H18 H  0 1 N N N N N N -5.338 -18.793 38.024 6.529  -0.117 0.399  H18 A1CSX 60 
A1CSX H19 H19 H  0 1 N N N N N N -3.552 -18.773 37.835 6.793  -1.088 -1.070 H19 A1CSX 61 
A1CSX H21 H21 H  0 1 N N N N N N -2.163 -19.822 39.528 8.856  -0.986 1.003  H21 A1CSX 62 
A1CSX H22 H22 H  0 1 N N N N N N -2.558 -18.381 40.525 8.993  -1.734 -0.607 H22 A1CSX 63 
A1CSX H23 H23 H  0 1 N N N N N N -1.758 -20.237 41.916 11.229 -1.200 0.384  H23 A1CSX 64 
A1CSX H24 H24 H  0 1 N N N N N N -3.471 -19.836 42.277 10.932 -0.312 -1.131 H24 A1CSX 65 
A1CSX H25 H25 H  0 1 N N N N N N -5.180 -21.251 41.561 10.207 2.790  0.656  H25 A1CSX 66 
A1CSX H26 H26 H  0 1 N N N N N N -4.782 -22.705 40.586 10.323 2.072  -0.968 H26 A1CSX 67 
A1CSX H27 H27 H  0 1 N N N N N N -5.754 -20.865 39.226 7.957  2.312  -0.330 H27 A1CSX 68 
A1CSX H28 H28 H  0 1 N N N N N N -4.088 -21.303 38.715 8.248  1.390  1.166  H28 A1CSX 69 
A1CSX H29 H29 H  0 1 N N N N N N -2.421 -15.453 37.385 3.768  2.378  -0.727 H29 A1CSX 70 
# 
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 
A1CSX N10 C9  SING N N 1  
A1CSX C9  C8  SING N N 2  
A1CSX C9  O11 DOUB N N 3  
A1CSX C8  C7  SING N N 4  
A1CSX C7  C12 SING N N 5  
A1CSX C7  N6  SING N N 6  
A1CSX CL1 C14 SING N N 7  
A1CSX C13 C14 DOUB Y N 8  
A1CSX C13 C12 SING Y N 9  
A1CSX C14 C16 SING Y N 10 
A1CSX F17 C16 SING N N 11 
A1CSX C12 C19 DOUB Y N 12 
A1CSX C16 C18 DOUB Y N 13 
A1CSX C19 C18 SING Y N 14 
A1CSX N6  C4  SING N N 15 
A1CSX C2  N1  SING Y N 16 
A1CSX C2  C3  DOUB Y N 17 
A1CSX C4  C3  SING N N 18 
A1CSX C4  O5  DOUB N N 19 
A1CSX N1  C29 SING Y N 20 
A1CSX C3  C20 SING Y N 21 
A1CSX C29 C20 DOUB Y N 22 
A1CSX C29 C30 SING N N 23 
A1CSX C20 C21 SING N N 24 
A1CSX F28 C27 SING N N 25 
A1CSX C31 C30 SING Y N 26 
A1CSX C31 N32 DOUB Y N 27 
A1CSX C30 C42 DOUB Y N 28 
A1CSX C21 C27 DOUB Y N 29 
A1CSX C21 C22 SING Y N 30 
A1CSX C27 C26 SING Y N 31 
A1CSX N32 N33 SING Y N 32 
A1CSX C42 N33 SING Y N 33 
A1CSX C22 C23 DOUB Y N 34 
A1CSX C26 C24 DOUB Y N 35 
A1CSX N33 C34 SING N N 36 
A1CSX C23 C24 SING Y N 37 
A1CSX C24 CL2 SING N N 38 
A1CSX C35 C34 SING N N 39 
A1CSX C35 N36 SING N N 40 
A1CSX C41 N36 SING N N 41 
A1CSX C41 C40 SING N N 42 
A1CSX N36 C37 SING N N 43 
A1CSX C37 C38 SING N N 44 
A1CSX C40 O39 SING N N 45 
A1CSX O39 C38 SING N N 46 
A1CSX N1  H1  SING N N 47 
A1CSX C7  H2  SING N N 48 
A1CSX C8  H3  SING N N 49 
A1CSX C8  H4  SING N N 50 
A1CSX C13 H5  SING N N 51 
A1CSX C22 H6  SING N N 52 
A1CSX C26 H7  SING N N 53 
A1CSX C2  H8  SING N N 54 
A1CSX N6  H9  SING N N 55 
A1CSX N10 H10 SING N N 56 
A1CSX N10 H11 SING N N 57 
A1CSX C18 H12 SING N N 58 
A1CSX C19 H13 SING N N 59 
A1CSX C23 H14 SING N N 60 
A1CSX C31 H15 SING N N 61 
A1CSX C34 H16 SING N N 62 
A1CSX C34 H17 SING N N 63 
A1CSX C35 H18 SING N N 64 
A1CSX C35 H19 SING N N 65 
A1CSX C37 H21 SING N N 66 
A1CSX C37 H22 SING N N 67 
A1CSX C38 H23 SING N N 68 
A1CSX C38 H24 SING N N 69 
A1CSX C40 H25 SING N N 70 
A1CSX C40 H26 SING N N 71 
A1CSX C41 H27 SING N N 72 
A1CSX C41 H28 SING N N 73 
A1CSX C42 H29 SING N N 74 
# 
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 
A1CSX SMILES           ACDLabs              14.52   "Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(c1c1ccc(Cl)cc1F)c1cn(CCN2CCOCC2)nc1"                                                                                                                                                      
A1CSX InChI            InChI                1.06    "InChI=1S/C29H28Cl2F2N6O3/c30-19-2-3-20(24(33)12-19)27-21(29(41)37-25(13-26(34)40)17-1-4-23(32)22(31)11-17)15-35-28(27)18-14-36-39(16-18)6-5-38-7-9-42-10-8-38/h1-4,11-12,14-16,25,35H,5-10,13H2,(H2,34,40)(H,37,41)/t25-/m0/s1" 
A1CSX InChIKey         InChI                1.06    YZJAUYCZRMQXSE-VWLOTQADSA-N                                                                                                                                                                                                      
A1CSX SMILES_CANONICAL CACTVS               3.385   "NC(=O)C[C@H](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5"                                                                                                                                                
A1CSX SMILES           CACTVS               3.385   "NC(=O)C[CH](NC(=O)c1c[nH]c(c2cnn(CCN3CCOCC3)c2)c1c4ccc(Cl)cc4F)c5ccc(F)c(Cl)c5"                                                                                                                                                 
A1CSX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cnn(c4)CCN5CCOCC5)Cl)F"                                                                                                                                                
A1CSX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc3F)Cl)c4cnn(c4)CCN5CCOCC5)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 
A1CSX "SYSTEMATIC NAME" ACDLabs              14.52   "(4P,5M)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H-pyrrole-3-carboxamide"                      
A1CSX "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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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 
A1CSX "Create component" 2025-09-10 RCSB 
A1CSX "Initial release"  2025-10-15 RCSB 
# 
