data_A1EQI
# 
_chem_comp.id                                    A1EQI 
_chem_comp.name                                  "2-chloranyl-4-[[(3R)-1-[(3S)-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 Cl F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-15 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        460.929 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQI 
_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        9M3T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EQI C10 C1  C  0 1 N N N N N N 60.975 -10.410 -18.367 3.548  -1.691 1.264  C10 A1EQI 1  
A1EQI C11 C2  C  0 1 Y N N N N N 58.771 -10.730 -18.794 3.860  0.304  0.213  C11 A1EQI 2  
A1EQI C13 C3  C  0 1 N N N N N N 55.351 -10.535 -17.236 5.032  3.859  0.617  C13 A1EQI 3  
A1EQI C15 C4  C  0 1 Y N N N N N 56.609 -11.223 -19.767 3.980  2.132  -1.356 C15 A1EQI 4  
A1EQI C16 C5  C  0 1 Y N N N N N 57.261 -11.524 -20.938 3.466  1.317  -2.350 C16 A1EQI 5  
A1EQI C17 C6  C  0 1 Y N N N N N 58.626 -11.449 -21.097 3.136  0.002  -2.060 C17 A1EQI 6  
A1EQI C18 C7  C  0 1 Y N N N N N 59.389 -11.055 -19.998 3.338  -0.496 -0.791 C18 A1EQI 7  
A1EQI C19 C8  C  0 1 N N N N N N 61.197 -13.297 -19.369 1.440  -3.538 0.342  C19 A1EQI 8  
A1EQI C20 C9  C  0 1 N N N N N N 62.218 -14.416 -19.314 -0.024 -3.932 0.132  C20 A1EQI 9  
A1EQI C21 C10 C  0 1 N N N N N N 62.770 -14.710 -20.707 -0.928 -2.895 0.806  C21 A1EQI 10 
A1EQI C22 C11 C  0 1 Y N N N N N 65.010 -13.510 -24.719 -3.519 0.701  1.115  C22 A1EQI 11 
A1EQI N   N1  N  0 1 N N N N N N 63.666 -13.717 -22.739 -1.446 -0.506 0.904  N   A1EQI 12 
A1EQI C   C12 C  0 1 Y N N N N N 66.104 -12.972 -25.372 -4.802 0.953  0.681  C   A1EQI 13 
A1EQI O   O1  O  0 1 N N N N N N 68.123 -11.211 -26.617 -7.373 1.344  -0.323 O   A1EQI 14 
A1EQI C1  C13 C  0 1 Y N N N N N 66.977 -12.096 -24.732 -5.318 0.246  -0.412 C1  A1EQI 15 
A1EQI C12 C14 C  0 1 Y N N N N N 57.381 -10.823 -18.681 4.179  1.636  -0.078 C12 A1EQI 16 
A1EQI C14 C15 C  0 1 N N N N N N 54.973 -9.537  -16.173 5.576  4.539  1.874  C14 A1EQI 17 
A1EQI C2  C16 C  0 1 N N N N N N 68.190 -11.480 -25.390 -6.688 0.510  -0.883 C2  A1EQI 18 
A1EQI C3  C17 C  0 1 Y N N N N N 66.714 -11.767 -23.403 -4.528 -0.713 -1.055 C3  A1EQI 19 
A1EQI C4  C18 C  0 1 Y N N N N N 65.623 -12.296 -22.739 -3.258 -0.957 -0.618 C4  A1EQI 20 
A1EQI C5  C19 C  0 1 Y N N N N N 64.766 -13.172 -23.392 -2.742 -0.255 0.468  C5  A1EQI 21 
A1EQI C6  C20 C  0 1 N N R N N N 63.285 -13.444 -21.363 -0.626 -1.512 0.224  C6  A1EQI 22 
A1EQI C7  C21 C  0 1 N N N N N N 62.202 -12.374 -21.337 0.855  -1.188 0.431  C7  A1EQI 23 
A1EQI C8  C22 C  0 1 N N S N N N 60.879 -10.866 -19.843 3.102  -1.856 -0.173 C8  A1EQI 24 
A1EQI C9  C23 C  0 1 N N N N N N 61.350 -9.665  -20.669 3.948  -2.918 -0.878 C9  A1EQI 25 
A1EQI F   F1  F  0 1 N N N N N N 56.510 -11.929 -21.997 3.274  1.805  -3.594 F   A1EQI 26 
A1EQI N1  N2  N  0 1 N N N N N N 61.751 -12.074 -19.972 1.678  -2.208 -0.233 N1  A1EQI 27 
A1EQI N2  N3  N  0 1 N N N N N N 59.723 -10.365 -17.851 3.966  -0.421 1.404  N2  A1EQI 28 
A1EQI N3  N4  N  0 1 N N N N N N 56.804 -10.498 -17.474 4.698  2.465  0.921  N3  A1EQI 29 
A1EQI O1  O2  O  0 1 N N N N N N 69.198 -11.251 -24.675 -7.183 -0.172 -1.935 O1  A1EQI 30 
A1EQI O2  O3  O  0 1 N N N N N N 62.010 -10.126 -17.779 3.527  -2.542 2.127  O2  A1EQI 31 
A1EQI CL  CL1 CL 0 0 N N N N N N 66.363 -13.431 -27.023 -5.776 2.144  1.485  CL  A1EQI 32 
A1EQI H1  H1  H  0 1 N N N N N N 54.823 -10.289 -18.169 4.137  4.381  0.279  H1  A1EQI 33 
A1EQI H2  H2  H  0 1 N N N N N N 55.062 -11.544 -16.906 5.787  3.888  -0.168 H2  A1EQI 34 
A1EQI H3  H3  H  0 1 N N N N N N 55.534 -11.294 -19.692 4.228  3.160  -1.578 H3  A1EQI 35 
A1EQI H4  H4  H  0 1 N N N N N N 59.091 -11.687 -22.042 2.735  -0.636 -2.834 H4  A1EQI 36 
A1EQI H5  H5  H  0 1 N N N N N N 60.864 -13.069 -18.346 1.661  -3.518 1.409  H5  A1EQI 37 
A1EQI H6  H6  H  0 1 N N N N N N 60.337 -13.630 -19.968 2.086  -4.266 -0.149 H6  A1EQI 38 
A1EQI H7  H7  H  0 1 N N N N N N 61.739 -15.323 -18.916 -0.243 -3.966 -0.935 H7  A1EQI 39 
A1EQI H8  H8  H  0 1 N N N N N N 63.045 -14.118 -18.653 -0.204 -4.913 0.572  H8  A1EQI 40 
A1EQI H9  H9  H  0 1 N N N N N N 61.970 -15.138 -21.329 -1.972 -3.148 0.623  H9  A1EQI 41 
A1EQI H10 H10 H  0 1 N N N N N N 63.595 -15.433 -20.622 -0.738 -2.889 1.880  H10 A1EQI 42 
A1EQI H11 H11 H  0 1 N N N N N N 64.349 -14.189 -25.237 -3.116 1.247  1.955  H11 A1EQI 43 
A1EQI H12 H12 H  0 1 N N N N N N 62.874 -13.455 -23.290 -1.084 -0.015 1.658  H12 A1EQI 44 
A1EQI H13 H13 H  0 1 N N N N N N 53.887 -9.574  -16.004 4.821  4.510  2.659  H13 A1EQI 45 
A1EQI H14 H14 H  0 1 N N N N N N 55.498 -9.781  -15.238 6.471  4.016  2.212  H14 A1EQI 46 
A1EQI H15 H15 H  0 1 N N N N N N 55.259 -8.527  -16.501 5.825  5.576  1.648  H15 A1EQI 47 
A1EQI H16 H16 H  0 1 N N N N N N 67.374 -11.088 -22.884 -4.923 -1.260 -1.898 H16 A1EQI 48 
A1EQI H17 H17 H  0 1 N N N N N N 65.437 -12.027 -21.710 -2.650 -1.698 -1.117 H17 A1EQI 49 
A1EQI H18 H18 H  0 1 N N N N N N 64.157 -13.080 -20.800 -0.854 -1.507 -0.842 H18 A1EQI 50 
A1EQI H19 H19 H  0 1 N N N N N N 62.602 -11.454 -21.788 1.076  -0.210 0.005  H19 A1EQI 51 
A1EQI H20 H20 H  0 1 N N N N N N 61.342 -12.726 -21.925 1.079  -1.179 1.498  H20 A1EQI 52 
A1EQI H21 H21 H  0 1 N N N N N N 62.436 -9.539  -20.547 5.003  -2.658 -0.794 H21 A1EQI 53 
A1EQI H22 H22 H  0 1 N N N N N N 61.118 -9.836  -21.730 3.775  -3.888 -0.412 H22 A1EQI 54 
A1EQI H23 H23 H  0 1 N N N N N N 60.834 -8.757  -20.323 3.669  -2.966 -1.931 H23 A1EQI 55 
A1EQI H25 H25 H  0 1 N N N N N N 59.511 -10.102 -16.910 4.302  -0.051 2.236  H25 A1EQI 56 
A1EQI H26 H26 H  0 1 N N N N N N 57.208 -11.118 -16.801 4.837  2.118  1.816  H26 A1EQI 57 
A1EQI H27 H27 H  0 1 N N N N N N 69.879 -10.852 -25.205 -8.087 0.036  -2.207 H27 A1EQI 58 
# 
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 
A1EQI CL  C   SING N N 1  
A1EQI O   C2  DOUB N N 2  
A1EQI C2  C1  SING N N 3  
A1EQI C2  O1  SING N N 4  
A1EQI C   C1  DOUB Y N 5  
A1EQI C   C22 SING Y N 6  
A1EQI C1  C3  SING Y N 7  
A1EQI C22 C5  DOUB Y N 8  
A1EQI C3  C4  DOUB Y N 9  
A1EQI C5  C4  SING Y N 10 
A1EQI C5  N   SING N N 11 
A1EQI N   C6  SING N N 12 
A1EQI F   C16 SING N N 13 
A1EQI C6  C7  SING N N 14 
A1EQI C6  C21 SING N N 15 
A1EQI C7  N1  SING N N 16 
A1EQI C17 C16 DOUB Y N 17 
A1EQI C17 C18 SING Y N 18 
A1EQI C16 C15 SING Y N 19 
A1EQI C21 C20 SING N N 20 
A1EQI C9  C8  SING N N 21 
A1EQI C18 C8  SING N N 22 
A1EQI C18 C11 DOUB Y N 23 
A1EQI N1  C8  SING N N 24 
A1EQI N1  C19 SING N N 25 
A1EQI C8  C10 SING N N 26 
A1EQI C15 C12 DOUB Y N 27 
A1EQI C19 C20 SING N N 28 
A1EQI C11 C12 SING Y N 29 
A1EQI C11 N2  SING N N 30 
A1EQI C12 N3  SING N N 31 
A1EQI C10 N2  SING N N 32 
A1EQI C10 O2  DOUB N N 33 
A1EQI N3  C13 SING N N 34 
A1EQI C13 C14 SING N N 35 
A1EQI C13 H1  SING N N 36 
A1EQI C13 H2  SING N N 37 
A1EQI C15 H3  SING N N 38 
A1EQI C17 H4  SING N N 39 
A1EQI C19 H5  SING N N 40 
A1EQI C19 H6  SING N N 41 
A1EQI C20 H7  SING N N 42 
A1EQI C20 H8  SING N N 43 
A1EQI C21 H9  SING N N 44 
A1EQI C21 H10 SING N N 45 
A1EQI C22 H11 SING N N 46 
A1EQI N   H12 SING N N 47 
A1EQI C14 H13 SING N N 48 
A1EQI C14 H14 SING N N 49 
A1EQI C14 H15 SING N N 50 
A1EQI C3  H16 SING N N 51 
A1EQI C4  H17 SING N N 52 
A1EQI C6  H18 SING N N 53 
A1EQI C7  H19 SING N N 54 
A1EQI C7  H20 SING N N 55 
A1EQI C9  H21 SING N N 56 
A1EQI C9  H22 SING N N 57 
A1EQI C9  H23 SING N N 58 
A1EQI N2  H25 SING N N 59 
A1EQI N3  H26 SING N N 60 
A1EQI O1  H27 SING N N 61 
# 
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 
A1EQI InChI            InChI                1.06  "InChI=1S/C23H26ClFN4O3/c1-3-26-19-10-13(25)9-17-20(19)28-22(32)23(17,2)29-8-4-5-15(12-29)27-14-6-7-16(21(30)31)18(24)11-14/h6-7,9-11,15,26-27H,3-5,8,12H2,1-2H3,(H,28,32)(H,30,31)/t15-,23+/m1/s1" 
A1EQI InChIKey         InChI                1.06  IVLYNRUVQRISEI-CMJOXMDJSA-N                                                                                                                                                                         
A1EQI SMILES_CANONICAL CACTVS               3.385 "CCNc1cc(F)cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(C(O)=O)c(Cl)c4"                                                                                                                                 
A1EQI SMILES           CACTVS               3.385 "CCNc1cc(F)cc2c1NC(=O)[C]2(C)N3CCC[CH](C3)Nc4ccc(C(O)=O)c(Cl)c4"                                                                                                                                    
A1EQI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNc1cc(cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(c(c4)Cl)C(=O)O)F"                                                                                                                                 
A1EQI SMILES           "OpenEye OEToolkits" 2.0.7 "CCNc1cc(cc2c1NC(=O)C2(C)N3CCCC(C3)Nc4ccc(c(c4)Cl)C(=O)O)F"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1EQI 
_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        "2-chloranyl-4-[[(3~{R})-1-[(3~{S})-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]amino]benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EQI "Create component" 2025-05-15 PDBC 
A1EQI "Initial release"  2025-06-11 RCSB 
# 
