data_A1ATK
# 
_chem_comp.id                                    A1ATK 
_chem_comp.name                                  "(3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H34 Cl F N8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-29 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        525.019 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ATK 
_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        9BXD 
_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 
A1ATK O   O1  O  0 1 N N N N N N 1.011  11.340 -7.970  5.778   3.478  0.637  O   A1ATK 1  
A1ATK C10 C1  C  0 1 N N N N N N -3.137 17.450 -14.783 -3.880  -0.607 0.451  C10 A1ATK 2  
A1ATK N   N1  N  0 1 N N N N N N -0.518 9.359  -7.642  7.284   2.210  -1.148 N   A1ATK 3  
A1ATK CA  C2  C  0 1 N N S N N N -1.226 10.622 -7.666  6.071   1.534  -0.668 CA  A1ATK 4  
A1ATK CB  C3  C  0 1 N N N N N N -1.728 10.762 -6.225  6.465   0.328  0.189  CB  A1ATK 5  
A1ATK CG  C4  C  0 1 N N N N N N -2.267 9.367  -5.752  7.185   -0.703 -0.683 CG  A1ATK 6  
A1ATK CD  C5  C  0 1 N N N N N N -2.242 9.063  -4.217  7.579   -1.908 0.174  CD  A1ATK 7  
A1ATK NE  N2  N  0 1 N N N N N N -1.863 7.683  -3.833  8.269   -2.895 -0.660 NE  A1ATK 8  
A1ATK CZ  C6  C  0 1 N N N N N N -2.719 6.800  -2.965  8.719   -4.070 -0.105 CZ  A1ATK 9  
A1ATK NH1 N3  N  0 1 N N N N N N -2.348 5.615  -2.635  9.333   -4.948 -0.847 NH1 A1ATK 10 
A1ATK NH2 N4  N  0 1 N N N N N N -3.845 7.254  -2.555  8.522   -4.317 1.233  NH2 A1ATK 11 
A1ATK C01 C7  C  0 1 N N N N N N -0.130 11.584 -8.258  5.255   2.493  0.160  C01 A1ATK 12 
A1ATK C03 C8  C  0 1 N N N N N N -1.495 13.317 -9.808  3.138   3.184  1.175  C03 A1ATK 13 
A1ATK C04 C9  C  0 1 N N N N N N -1.305 14.553 -10.743 1.932   3.635  0.341  C04 A1ATK 14 
A1ATK C06 C10 C  0 1 N N N N N N -0.123 17.003 -10.720 -0.025  2.210  -0.023 C06 A1ATK 15 
A1ATK C08 C11 C  0 1 N N N N N N -2.303 17.522 -12.285 -1.966  0.755  -0.349 C08 A1ATK 16 
A1ATK C09 C12 C  0 1 N N S N N N -1.959 17.711 -13.791 -2.428  -0.276 0.685  C09 A1ATK 17 
A1ATK C13 C13 C  0 1 Y N N N N N -3.530 17.016 -17.347 -6.149  0.072  0.227  C13 A1ATK 18 
A1ATK C14 C14 C  0 1 Y N N N N N -4.898 17.056 -17.292 -6.648  -1.202 0.460  C14 A1ATK 19 
A1ATK C15 C15 C  0 1 Y N N N N N -5.624 16.828 -18.430 -7.970  -1.489 0.174  C15 A1ATK 20 
A1ATK C17 C16 C  0 1 Y N N N N N -4.975 16.568 -19.624 -8.797  -0.504 -0.343 C17 A1ATK 21 
A1ATK C19 C17 C  0 1 Y N N N N N -3.608 16.536 -19.686 -8.301  0.766  -0.575 C19 A1ATK 22 
A1ATK C20 C18 C  0 1 Y N N N N N -2.886 16.761 -18.551 -6.982  1.058  -0.286 C20 A1ATK 23 
A1ATK C21 C19 C  0 1 N N N N N N -1.520 19.088 -14.105 -1.586  -1.546 0.545  C21 A1ATK 24 
A1ATK C22 C20 C  0 1 N N N N N N -0.415 19.584 -13.262 -0.116  -1.218 0.815  C22 A1ATK 25 
A1ATK C23 C21 C  0 1 N N N N N N -0.708 19.312 -11.769 0.373   -0.198 -0.218 C23 A1ATK 26 
A1ATK C25 C22 C  0 1 N N N N N N 0.771  14.950 -9.529  2.094   1.519  -1.037 C25 A1ATK 27 
A1ATK C26 C23 C  0 1 N N N N N N 0.898  13.443 -9.660  3.299   1.067  -0.203 C26 A1ATK 28 
A1ATK F16 F1  F  0 1 N N N N N N -6.978 16.856 -18.380 -8.457  -2.729 0.400  F16 A1ATK 29 
A1ATK N02 N5  N  0 1 N N N N N N -0.293 12.731 -9.205  3.945   2.257  0.370  N02 A1ATK 30 
A1ATK N05 N6  N  0 1 N N N N N N -0.261 15.526 -10.376 1.286   2.446  -0.232 N05 A1ATK 31 
A1ATK N07 N7  N  0 1 N N N N N N -1.039 17.873 -11.546 -0.521  0.968  -0.191 N07 A1ATK 32 
A1ATK N12 N8  N  0 1 N N N N N N -2.698 17.257 -16.200 -4.811  0.365  0.515  N12 A1ATK 33 
A1ATK O11 O2  O  0 1 N N N N N N -4.261 17.429 -14.444 -4.210  -1.747 0.201  O11 A1ATK 34 
A1ATK O24 O3  O  0 1 N N N N N N 0.830  17.552 -10.270 -0.759  3.117  0.317  O24 A1ATK 35 
A1ATK CL1 CL1 CL 0 0 N N N N N N -5.909 16.260 -21.103 -10.457 -0.865 -0.701 CL1 A1ATK 36 
A1ATK H1  H1  H  0 1 N N N N N N -1.118 8.647  -7.278  7.051   2.971  -1.769 H1  A1ATK 37 
A1ATK H2  H2  H  0 1 N N N N N N -0.238 9.116  -8.571  7.848   2.532  -0.377 H2  A1ATK 38 
A1ATK H4  H4  H  0 1 N N N N N N -2.082 10.580 -8.356  5.481   1.196  -1.520 H4  A1ATK 39 
A1ATK H5  H5  H  0 1 N N N N N N -0.902 11.082 -5.573  7.128   0.654  0.990  H5  A1ATK 40 
A1ATK H6  H6  H  0 1 N N N N N N -2.537 11.506 -6.184  5.569   -0.121 0.618  H6  A1ATK 41 
A1ATK H7  H7  H  0 1 N N N N N N -3.312 9.287  -6.086  6.522   -1.028 -1.484 H7  A1ATK 42 
A1ATK H8  H8  H  0 1 N N N N N N -1.663 8.595  -6.250  8.081   -0.254 -1.112 H8  A1ATK 43 
A1ATK H9  H9  H  0 1 N N N N N N -1.523 9.752  -3.749  8.242   -1.583 0.976  H9  A1ATK 44 
A1ATK H10 H10 H  0 1 N N N N N N -3.249 9.258  -3.819  6.683   -2.357 0.603  H10 A1ATK 45 
A1ATK H11 H11 H  0 1 N N N N N N -0.994 7.319  -4.168  8.408   -2.720 -1.604 H11 A1ATK 46 
A1ATK H12 H12 H  0 1 N N N N N N -3.026 5.157  -2.060  9.651   -5.777 -0.455 H12 A1ATK 47 
A1ATK H13 H13 H  0 1 N N N N N N -4.433 6.686  -1.979  8.066   -3.664 1.785  H13 A1ATK 48 
A1ATK H14 H14 H  0 1 N N N N N N -4.135 8.176  -2.811  8.840   -5.146 1.625  H14 A1ATK 49 
A1ATK H15 H15 H  0 1 N N N N N N -2.159 13.625 -8.987  3.739   4.051  1.448  H15 A1ATK 50 
A1ATK H16 H16 H  0 1 N N N N N N -1.984 12.529 -10.399 2.793   2.679  2.077  H16 A1ATK 51 
A1ATK H17 H17 H  0 1 N N N N N N -2.263 15.093 -10.775 1.224   4.165  0.978  H17 A1ATK 52 
A1ATK H18 H18 H  0 1 N N N N N N -1.064 14.173 -11.747 2.268   4.291  -0.462 H18 A1ATK 53 
A1ATK H19 H19 H  0 1 N N N N N N -3.122 18.194 -11.989 -2.172  0.383  -1.353 H19 A1ATK 54 
A1ATK H20 H20 H  0 1 N N N N N N -2.592 16.480 -12.083 -2.494  1.695  -0.192 H20 A1ATK 55 
A1ATK H21 H21 H  0 1 N N N N N N -1.147 17.013 -14.042 -2.306  0.134  1.687  H21 A1ATK 56 
A1ATK H22 H22 H  0 1 N N N N N N -5.400 17.266 -16.359 -6.003  -1.970 0.863  H22 A1ATK 57 
A1ATK H23 H23 H  0 1 N N N N N N -3.108 16.335 -20.622 -8.947  1.532  -0.979 H23 A1ATK 58 
A1ATK H24 H24 H  0 1 N N N N N N -1.807 16.741 -18.589 -6.596  2.050  -0.467 H24 A1ATK 59 
A1ATK H25 H25 H  0 1 N N N N N N -1.190 19.113 -15.154 -1.930  -2.291 1.264  H25 A1ATK 60 
A1ATK H26 H26 H  0 1 N N N N N N -2.380 19.761 -13.975 -1.691  -1.942 -0.465 H26 A1ATK 61 
A1ATK H27 H27 H  0 1 N N N N N N 0.516  19.072 -13.547 -0.014  -0.799 1.816  H27 A1ATK 62 
A1ATK H28 H28 H  0 1 N N N N N N -0.300 20.667 -13.417 0.480   -2.128 0.738  H28 A1ATK 63 
A1ATK H29 H29 H  0 1 N N N N N N 0.179  19.574 -11.174 1.388   0.114  0.028  H29 A1ATK 64 
A1ATK H30 H30 H  0 1 N N N N N N -1.559 19.931 -11.450 0.357   -0.647 -1.211 H30 A1ATK 65 
A1ATK H31 H31 H  0 1 N N N N N N 1.736  15.404 -9.799  2.441   2.024  -1.938 H31 A1ATK 66 
A1ATK H32 H32 H  0 1 N N N N N N 0.534  15.189 -8.482  1.494   0.651  -1.312 H32 A1ATK 67 
A1ATK H33 H33 H  0 1 N N N N N N 1.072  13.196 -10.718 2.963   0.412  0.600  H33 A1ATK 68 
A1ATK H34 H34 H  0 1 N N N N N N 1.757  13.110 -9.059  4.007   0.537  -0.840 H34 A1ATK 69 
A1ATK H35 H35 H  0 1 N N N N N N -1.713 17.301 -16.368 -4.554  1.268  0.761  H35 A1ATK 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 
A1ATK CL1 C17 SING N N 1  
A1ATK C19 C17 DOUB Y N 2  
A1ATK C19 C20 SING Y N 3  
A1ATK C17 C15 SING Y N 4  
A1ATK C20 C13 DOUB Y N 5  
A1ATK C15 F16 SING N N 6  
A1ATK C15 C14 DOUB Y N 7  
A1ATK C13 C14 SING Y N 8  
A1ATK C13 N12 SING N N 9  
A1ATK N12 C10 SING N N 10 
A1ATK C10 O11 DOUB N N 11 
A1ATK C10 C09 SING N N 12 
A1ATK C21 C09 SING N N 13 
A1ATK C21 C22 SING N N 14 
A1ATK C09 C08 SING N N 15 
A1ATK C22 C23 SING N N 16 
A1ATK C08 N07 SING N N 17 
A1ATK C23 N07 SING N N 18 
A1ATK N07 C06 SING N N 19 
A1ATK C04 N05 SING N N 20 
A1ATK C04 C03 SING N N 21 
A1ATK C06 N05 SING N N 22 
A1ATK C06 O24 DOUB N N 23 
A1ATK N05 C25 SING N N 24 
A1ATK C03 N02 SING N N 25 
A1ATK C26 C25 SING N N 26 
A1ATK C26 N02 SING N N 27 
A1ATK N02 C01 SING N N 28 
A1ATK C01 O   DOUB N N 29 
A1ATK C01 CA  SING N N 30 
A1ATK CA  N   SING N N 31 
A1ATK CA  CB  SING N N 32 
A1ATK CB  CG  SING N N 33 
A1ATK CG  CD  SING N N 34 
A1ATK CD  NE  SING N N 35 
A1ATK NE  CZ  SING N N 36 
A1ATK CZ  NH1 DOUB N N 37 
A1ATK CZ  NH2 SING N N 38 
A1ATK N   H1  SING N N 39 
A1ATK N   H2  SING N N 40 
A1ATK CA  H4  SING N N 41 
A1ATK CB  H5  SING N N 42 
A1ATK CB  H6  SING N N 43 
A1ATK CG  H7  SING N N 44 
A1ATK CG  H8  SING N N 45 
A1ATK CD  H9  SING N N 46 
A1ATK CD  H10 SING N N 47 
A1ATK NE  H11 SING N N 48 
A1ATK NH1 H12 SING N N 49 
A1ATK NH2 H13 SING N N 50 
A1ATK NH2 H14 SING N N 51 
A1ATK C03 H15 SING N N 52 
A1ATK C03 H16 SING N N 53 
A1ATK C04 H17 SING N N 54 
A1ATK C04 H18 SING N N 55 
A1ATK C08 H19 SING N N 56 
A1ATK C08 H20 SING N N 57 
A1ATK C09 H21 SING N N 58 
A1ATK C14 H22 SING N N 59 
A1ATK C19 H23 SING N N 60 
A1ATK C20 H24 SING N N 61 
A1ATK C21 H25 SING N N 62 
A1ATK C21 H26 SING N N 63 
A1ATK C22 H27 SING N N 64 
A1ATK C22 H28 SING N N 65 
A1ATK C23 H29 SING N N 66 
A1ATK C23 H30 SING N N 67 
A1ATK C25 H31 SING N N 68 
A1ATK C25 H32 SING N N 69 
A1ATK C26 H33 SING N N 70 
A1ATK C26 H34 SING N N 71 
A1ATK N12 H35 SING N N 72 
# 
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 
A1ATK SMILES           ACDLabs              12.01 "O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C(N)CCCNC(=N)N"                                                                                                                                         
A1ATK InChI            InChI                1.06  "InChI=1S/C23H34ClFN8O3/c24-17-6-5-16(13-18(17)25)30-20(34)15-3-2-8-33(14-15)23(36)32-11-9-31(10-12-32)21(35)19(26)4-1-7-29-22(27)28/h5-6,13,15,19H,1-4,7-12,14,26H2,(H,30,34)(H4,27,28,29)/t15-,19-/m0/s1" 
A1ATK InChIKey         InChI                1.06  QLFBZRONRWNWQO-KXBFYZLASA-N                                                                                                                                                                                 
A1ATK SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3"                                                                                                                               
A1ATK SMILES           CACTVS               3.385 "N[CH](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3"                                                                                                                                   
A1ATK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCC[C@@H](C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)N"                                                                                                                         
A1ATK SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(=O)C(CCCNC(=N)N)N)F)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 
A1ATK "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide"                                                    
A1ATK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1-[4-[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)piperidine-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 
A1ATK "Create component" 2024-05-29 RCSB 
A1ATK "Initial release"  2025-04-02 RCSB 
# 
