data_A1EQJ
# 
_chem_comp.id                                    A1EQJ 
_chem_comp.name                                  "2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H33 F N6 O2" 
_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                    2025-06-20 
_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                        468.567 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQJ 
_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        9M3U 
_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 
A1EQJ C10 C1  C 0 1 N N S N N N -62.877 11.000 -17.369 3.133  1.579  -0.350 C10 A1EQJ 1  
A1EQJ C11 C2  C 0 1 N N N N N N -63.010 10.444 -15.926 3.108  1.134  -1.797 C11 A1EQJ 2  
A1EQJ O12 O1  O 0 1 N N N N N N -64.043 10.119 -15.348 2.892  1.836  -2.763 O12 A1EQJ 3  
A1EQJ C13 C3  C 0 1 Y N N N N N -60.759 10.842 -16.189 3.571  -0.695 -0.523 C13 A1EQJ 4  
A1EQJ C15 C4  C 0 1 N N N N N N -63.355 9.976  -18.431 4.229  2.624  -0.130 C15 A1EQJ 5  
A1EQJ C16 C5  C 0 1 N N N N N N -62.650 8.605  -18.370 5.586  2.026  -0.505 C16 A1EQJ 6  
A1EQJ C18 C6  C 0 1 N N N N N N -63.212 13.478 -16.496 1.534  3.369  -0.661 C18 A1EQJ 7  
A1EQJ C19 C7  C 0 1 N N N N N N -64.310 14.579 -16.375 0.236  3.973  -0.119 C19 A1EQJ 8  
A1EQJ C20 C8  C 0 1 N N N N N N -64.541 15.257 -17.712 -0.908 2.976  -0.319 C20 A1EQJ 9  
A1EQJ C21 C9  C 0 1 N N R N N N -65.035 14.185 -18.676 -0.559 1.662  0.387  C21 A1EQJ 10 
A1EQJ C22 C10 C 0 1 N N N N N N -64.000 12.974 -18.772 0.762  1.125  -0.170 C22 A1EQJ 11 
A1EQJ C24 C11 C 0 1 N N N N N N -66.639 14.513 -23.318 -4.980 -0.221 1.697  C24 A1EQJ 12 
A1EQJ C25 C12 C 0 1 N N N N N N -66.028 15.322 -22.150 -3.807 -0.338 0.706  C25 A1EQJ 13 
A1EQJ C26 C13 C 0 1 N N N N N N -67.003 16.477 -22.452 -4.795 0.079  -0.400 C26 A1EQJ 14 
A1EQJ C27 C14 C 0 1 N N N N N N -67.336 15.793 -23.781 -5.900 -0.468 0.503  C27 A1EQJ 15 
A1EQJ C28 C15 C 0 1 N N N N N N -66.915 16.455 -25.117 -6.524 -1.842 0.251  C28 A1EQJ 16 
A1EQJ C1  C16 C 0 1 Y N N N N N -59.374 10.954 -15.954 3.863  -1.993 -0.090 C1  A1EQJ 17 
A1EQJ C3  C17 C 0 1 N N N N N N -57.396 10.490 -14.570 4.301  -4.387 -0.570 C3  A1EQJ 18 
A1EQJ C30 C18 C 0 1 N N N N N N -68.795 15.763 -24.270 -7.318 0.105  0.460  C30 A1EQJ 19 
A1EQJ C31 C19 C 0 1 N N N N N N -66.207 14.711 -20.811 -2.712 0.670  0.946  C31 A1EQJ 20 
A1EQJ C33 C20 C 0 1 N N N N N N -68.824 16.391 -26.661 -8.634 -1.398 -1.223 C33 A1EQJ 21 
A1EQJ C4  C21 C 0 1 N N N N N N -57.186 9.633  -13.300 4.391  -5.319 -1.779 C4  A1EQJ 22 
A1EQJ C5  C22 C 0 1 Y N N N N N -58.559 11.408 -16.988 4.021  -2.254 1.261  C5  A1EQJ 23 
A1EQJ C6  C23 C 0 1 Y N N N N N -59.132 11.745 -18.200 3.891  -1.235 2.188  C6  A1EQJ 24 
A1EQJ C8  C24 C 0 1 Y N N N N N -60.524 11.656 -18.472 3.603  0.052  1.763  C8  A1EQJ 25 
A1EQJ C9  C25 C 0 1 Y N N N N N -61.340 11.193 -17.427 3.445  0.315  0.419  C9  A1EQJ 26 
A1EQJ F7  F1  F 0 1 N N N N N N -58.296 12.183 -19.150 4.044  -1.494 3.505  F7  A1EQJ 27 
A1EQJ N14 N1  N 0 1 N N N N N N -61.751 10.400 -15.290 3.369  -0.184 -1.810 N14 A1EQJ 28 
A1EQJ N17 N2  N 0 1 N N N N N N -63.692 12.360 -17.420 1.824  2.115  0.046  N17 A1EQJ 29 
A1EQJ N2  N3  N 0 1 N N N N N N -58.863 10.605 -14.718 3.996  -3.028 -1.023 N2  A1EQJ 30 
A1EQJ N23 N4  N 0 1 N N N N N N -65.090 14.749 -20.015 -1.623 0.683  0.153  N23 A1EQJ 31 
A1EQJ N29 N5  N 0 1 N N N N N N -68.388 16.719 -25.391 -7.662 -1.098 -0.328 N29 A1EQJ 32 
A1EQJ N34 N6  N 0 1 N N N N N N -69.293 16.075 -27.682 -9.448 -1.649 -1.974 N34 A1EQJ 33 
A1EQJ O32 O2  O 0 1 N N N N N N -67.269 14.231 -20.438 -2.811 1.468  1.854  O32 A1EQJ 34 
A1EQJ H1  H1  H 0 1 N N N N N N -63.178 10.408 -19.427 4.030  3.495  -0.754 H1  A1EQJ 35 
A1EQJ H2  H2  H 0 1 N N N N N N -64.433 9.813  -18.288 4.240  2.922  0.918  H2  A1EQJ 36 
A1EQJ H3  H3  H 0 1 N N N N N N -63.053 7.950  -19.156 6.367  2.771  -0.349 H3  A1EQJ 37 
A1EQJ H4  H4  H 0 1 N N N N N N -61.569 8.741  -18.524 5.785  1.155  0.119  H4  A1EQJ 38 
A1EQJ H5  H5  H 0 1 N N N N N N -62.825 8.146  -17.386 5.574  1.727  -1.554 H5  A1EQJ 39 
A1EQJ H6  H6  H 0 1 N N N N N N -63.002 13.062 -15.500 1.423  3.168  -1.727 H6  A1EQJ 40 
A1EQJ H7  H7  H 0 1 N N N N N N -62.294 13.923 -16.909 2.353  4.071  -0.507 H7  A1EQJ 41 
A1EQJ H8  H8  H 0 1 N N N N N N -63.987 15.331 -15.640 0.351  4.188  0.943  H8  A1EQJ 42 
A1EQJ H9  H9  H 0 1 N N N N N N -65.249 14.116 -16.038 0.013  4.896  -0.655 H9  A1EQJ 43 
A1EQJ H10 H10 H 0 1 N N N N N N -63.601 15.693 -18.082 -1.825 3.384  0.105  H10 A1EQJ 44 
A1EQJ H11 H11 H 0 1 N N N N N N -65.297 16.049 -17.608 -1.049 2.792  -1.384 H11 A1EQJ 45 
A1EQJ H12 H12 H 0 1 N N N N N N -66.017 13.805 -18.358 -0.457 1.840  1.457  H12 A1EQJ 46 
A1EQJ H13 H13 H 0 1 N N N N N N -64.427 12.197 -19.423 1.021  0.198  0.341  H13 A1EQJ 47 
A1EQJ H14 H14 H 0 1 N N N N N N -63.063 13.346 -19.212 0.655  0.934  -1.238 H14 A1EQJ 48 
A1EQJ H15 H15 H 0 1 N N N N N N -67.322 13.709 -23.007 -5.005 -1.018 2.441  H15 A1EQJ 49 
A1EQJ H16 H16 H 0 1 N N N N N N -65.902 14.113 -24.030 -5.086 0.771  2.135  H16 A1EQJ 50 
A1EQJ H17 H17 H 0 1 N N N N N N -64.984 15.605 -22.352 -3.430 -1.354 0.594  H17 A1EQJ 51 
A1EQJ H18 H18 H 0 1 N N N N N N -66.524 17.462 -22.555 -4.850 1.157  -0.554 H18 A1EQJ 52 
A1EQJ H19 H19 H 0 1 N N N N N N -67.850 16.552 -21.754 -4.671 -0.477 -1.329 H19 A1EQJ 53 
A1EQJ H20 H20 H 0 1 N N N N N N -66.433 15.773 -25.832 -5.979 -2.447 -0.474 H20 A1EQJ 54 
A1EQJ H21 H21 H 0 1 N N N N N N -66.302 17.361 -25.004 -6.770 -2.388 1.162  H21 A1EQJ 55 
A1EQJ H22 H22 H 0 1 N N N N N N -56.957 9.994  -15.448 3.512  -4.733 0.098  H22 A1EQJ 56 
A1EQJ H23 H23 H 0 1 N N N N N N -56.941 11.484 -14.445 5.253  -4.388 -0.039 H23 A1EQJ 57 
A1EQJ H24 H24 H 0 1 N N N N N N -69.523 16.179 -23.558 -7.805 0.148  1.434  H24 A1EQJ 58 
A1EQJ H25 H25 H 0 1 N N N N N N -69.140 14.777 -24.614 -7.399 1.037  -0.099 H25 A1EQJ 59 
A1EQJ H26 H26 H 0 1 N N N N N N -56.109 9.501  -13.120 3.439  -5.319 -2.310 H26 A1EQJ 60 
A1EQJ H27 H27 H 0 1 N N N N N N -57.642 10.139 -12.437 5.180  -4.973 -2.447 H27 A1EQJ 61 
A1EQJ H28 H28 H 0 1 N N N N N N -57.658 8.649  -13.440 4.618  -6.331 -1.442 H28 A1EQJ 62 
A1EQJ H29 H29 H 0 1 N N N N N N -57.492 11.496 -16.845 4.245  -3.257 1.592  H29 A1EQJ 63 
A1EQJ H30 H30 H 0 1 N N N N N N -60.933 11.930 -19.433 3.502  0.849  2.484  H30 A1EQJ 64 
A1EQJ H31 H31 H 0 1 N N N N N N -61.588 10.102 -14.349 3.412  -0.719 -2.618 H31 A1EQJ 65 
A1EQJ H33 H33 H 0 1 N N N N N N -59.173 11.296 -14.064 3.885  -2.845 -1.969 H33 A1EQJ 66 
A1EQJ H34 H34 H 0 1 N N N N N N -64.268 15.189 -20.376 -1.544 0.045  -0.573 H34 A1EQJ 67 
# 
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 
A1EQJ N34 C33 TRIP N N 1  
A1EQJ C33 N29 SING N N 2  
A1EQJ N29 C28 SING N N 3  
A1EQJ N29 C30 SING N N 4  
A1EQJ C28 C27 SING N N 5  
A1EQJ C30 C27 SING N N 6  
A1EQJ C27 C24 SING N N 7  
A1EQJ C27 C26 SING N N 8  
A1EQJ C24 C25 SING N N 9  
A1EQJ C26 C25 SING N N 10 
A1EQJ C25 C31 SING N N 11 
A1EQJ C31 O32 DOUB N N 12 
A1EQJ C31 N23 SING N N 13 
A1EQJ N23 C21 SING N N 14 
A1EQJ F7  C6  SING N N 15 
A1EQJ C22 C21 SING N N 16 
A1EQJ C22 N17 SING N N 17 
A1EQJ C21 C20 SING N N 18 
A1EQJ C8  C6  DOUB Y N 19 
A1EQJ C8  C9  SING Y N 20 
A1EQJ C15 C16 SING N N 21 
A1EQJ C15 C10 SING N N 22 
A1EQJ C6  C5  SING Y N 23 
A1EQJ C20 C19 SING N N 24 
A1EQJ C9  C10 SING N N 25 
A1EQJ C9  C13 DOUB Y N 26 
A1EQJ N17 C10 SING N N 27 
A1EQJ N17 C18 SING N N 28 
A1EQJ C10 C11 SING N N 29 
A1EQJ C5  C1  DOUB Y N 30 
A1EQJ C18 C19 SING N N 31 
A1EQJ C13 C1  SING Y N 32 
A1EQJ C13 N14 SING N N 33 
A1EQJ C1  N2  SING N N 34 
A1EQJ C11 O12 DOUB N N 35 
A1EQJ C11 N14 SING N N 36 
A1EQJ N2  C3  SING N N 37 
A1EQJ C3  C4  SING N N 38 
A1EQJ C15 H1  SING N N 39 
A1EQJ C15 H2  SING N N 40 
A1EQJ C16 H3  SING N N 41 
A1EQJ C16 H4  SING N N 42 
A1EQJ C16 H5  SING N N 43 
A1EQJ C18 H6  SING N N 44 
A1EQJ C18 H7  SING N N 45 
A1EQJ C19 H8  SING N N 46 
A1EQJ C19 H9  SING N N 47 
A1EQJ C20 H10 SING N N 48 
A1EQJ C20 H11 SING N N 49 
A1EQJ C21 H12 SING N N 50 
A1EQJ C22 H13 SING N N 51 
A1EQJ C22 H14 SING N N 52 
A1EQJ C24 H15 SING N N 53 
A1EQJ C24 H16 SING N N 54 
A1EQJ C25 H17 SING N N 55 
A1EQJ C26 H18 SING N N 56 
A1EQJ C26 H19 SING N N 57 
A1EQJ C28 H20 SING N N 58 
A1EQJ C28 H21 SING N N 59 
A1EQJ C3  H22 SING N N 60 
A1EQJ C3  H23 SING N N 61 
A1EQJ C30 H24 SING N N 62 
A1EQJ C30 H25 SING N N 63 
A1EQJ C4  H26 SING N N 64 
A1EQJ C4  H27 SING N N 65 
A1EQJ C4  H28 SING N N 66 
A1EQJ C5  H29 SING N N 67 
A1EQJ C8  H30 SING N N 68 
A1EQJ N14 H31 SING N N 69 
A1EQJ N2  H33 SING N N 70 
A1EQJ N23 H34 SING N N 71 
# 
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 
A1EQJ InChI            InChI                1.06  "InChI=1S/C25H33FN6O2/c1-3-25(19-8-17(26)9-20(28-4-2)21(19)30-23(25)34)32-7-5-6-18(12-32)29-22(33)16-10-24(11-16)13-31(14-24)15-27/h8-9,16,18,28H,3-7,10-14H2,1-2H3,(H,29,33)(H,30,34)/t18-,25+/m1/s1" 
A1EQJ InChIKey         InChI                1.06  SXYDOCWKRRIRAC-CJAUYULYSA-N                                                                                                                                                                            
A1EQJ SMILES_CANONICAL CACTVS               3.385 "CCNc1cc(F)cc2c1NC(=O)[C@@]2(CC)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N"                                                                                                                                
A1EQJ SMILES           CACTVS               3.385 "CCNc1cc(F)cc2c1NC(=O)[C]2(CC)N3CCC[CH](C3)NC(=O)C4CC5(C4)CN(C5)C#N"                                                                                                                                   
A1EQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@]1(c2cc(cc(c2NC1=O)NCC)F)N3CCC[C@H](C3)NC(=O)C4CC5(C4)CN(C5)C#N"                                                                                                                                
A1EQJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1(c2cc(cc(c2NC1=O)NCC)F)N3CCCC(C3)NC(=O)C4CC5(C4)CN(C5)C#N"                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EQJ 
_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-cyano-~{N}-[(3~{R})-1-[(3~{S})-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-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 
A1EQJ "Create component" 2025-05-15 PDBC 
A1EQJ "Initial release"  2025-06-25 RCSB 
# 
