data_A1D70
# 
_chem_comp.id                                    A1D70 
_chem_comp.name                                  "(2~{S})-~{N}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{S})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H32 Cl N9 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-23 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        534.011 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D70 
_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        8Z46 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1D70 C01  C1  C  0 1 N N N N N N 15.315 11.906 25.766 -2.150 3.343  2.095  C01  A1D70 1  
A1D70 C03  C2  C  0 1 Y N N N N N 13.642 13.157 24.440 -1.033 1.504  0.895  C03  A1D70 2  
A1D70 C05  C3  C  0 1 Y N N N N N 11.506 12.903 25.164 -2.308 0.043  -0.347 C05  A1D70 3  
A1D70 C07  C4  C  0 1 N N S N N N 9.195  12.378 25.966 -4.749 0.366  -0.435 C07  A1D70 4  
A1D70 C08  C5  C  0 1 N N N N N N 8.417  11.237 26.633 -5.194 1.251  -1.601 C08  A1D70 5  
A1D70 C09  C6  C  0 1 N N N N N N 8.439  9.857  26.006 -4.134 2.323  -1.861 C09  A1D70 6  
A1D70 C11  C7  C  0 1 Y N N N N N 9.022  13.615 26.799 -5.846 -0.611 -0.100 C11  A1D70 7  
A1D70 C12  C8  C  0 1 Y N N N N N 9.681  13.778 28.022 -5.776 -1.913 -0.558 C12  A1D70 8  
A1D70 C13  C9  C  0 1 Y N N N N N 9.414  14.950 28.740 -6.782 -2.810 -0.251 C13  A1D70 9  
A1D70 C14  C10 C  0 1 Y N N N N N 8.542  15.927 28.297 -7.860 -2.404 0.515  C14  A1D70 10 
A1D70 C15  C11 C  0 1 Y N N N N N 7.899  15.739 27.087 -7.931 -1.103 0.974  C15  A1D70 11 
A1D70 C16  C12 C  0 1 Y N N N N N 8.162  14.585 26.409 -6.921 -0.207 0.672  C16  A1D70 12 
A1D70 C19  C13 C  0 1 Y N N N N N 11.980 14.375 23.426 -0.023 -0.223 -0.245 C19  A1D70 13 
A1D70 C21  C14 C  0 1 N N N N N N 10.023 15.350 22.156 1.012  -2.331 -0.243 C21  A1D70 14 
A1D70 C22  C15 C  0 1 N N N N N N 9.611  14.844 20.762 2.211  -3.092 -0.819 C22  A1D70 15 
A1D70 C24  C16 C  0 1 N N N N N N 9.751  16.255 18.665 4.439  -3.127 0.207  C24  A1D70 16 
A1D70 C25  C17 C  0 1 N N N N N N 8.258  16.274 18.582 4.333  -4.625 0.328  C25  A1D70 17 
A1D70 C27  C18 C  0 1 N N S N N N 11.701 15.248 19.854 3.565  -0.975 -0.580 C27  A1D70 18 
A1D70 C28  C19 C  0 1 N N N N N N 11.592 13.736 19.407 4.787  -0.458 0.134  C28  A1D70 19 
A1D70 C31  C20 C  0 1 N N N N N N 11.977 11.225 19.899 6.855  0.832  0.176  C31  A1D70 20 
A1D70 C32  C21 C  0 1 N N N N N N 11.353 10.467 21.062 7.679  1.693  -0.783 C32  A1D70 21 
A1D70 C33  C22 C  0 1 N N N N N N 10.013 10.979 21.621 8.901  2.210  -0.069 C33  A1D70 22 
A1D70 C36  C23 C  0 1 N N N N N N 12.337 15.523 21.215 2.313  -0.297 -0.014 C36  A1D70 23 
A1D70 N02  N1  N  0 1 N N N N N N 15.019 12.731 24.603 -0.940 2.609  1.717  N02  A1D70 24 
A1D70 N04  N2  N  0 1 Y N N N N N 12.767 12.587 25.252 -2.219 1.107  0.446  N04  A1D70 25 
A1D70 N06  N3  N  0 1 N N N N N N 10.598 12.225 26.057 -3.540 -0.369 -0.813 N06  A1D70 26 
A1D70 N18  N4  N  0 1 Y N N N N N 11.124 13.801 24.250 -1.210 -0.623 -0.690 N18  A1D70 27 
A1D70 N20  N5  N  0 1 N N N N N N 11.501 15.335 22.447 1.117  -0.911 -0.606 N20  A1D70 28 
A1D70 N23  N6  N  0 1 N N N N N N 10.339 15.511 19.767 3.445  -2.426 -0.374 N23  A1D70 29 
A1D70 N30  N7  N  0 1 N N N N N N 12.088 12.637 20.245 5.667  0.329  -0.518 N30  A1D70 30 
A1D70 N34  N8  N  0 1 N N N N N N 9.495  10.362 22.843 9.780  2.997  -0.721 N34  A1D70 31 
A1D70 N37  N9  N  0 1 Y N N N N N 13.265 14.044 23.501 0.066  0.841  0.547  N37  A1D70 32 
A1D70 O10  O1  O  0 1 N N N N N N 8.077  9.091  27.113 -4.549 3.150  -2.950 O10  A1D70 33 
A1D70 O26  O2  O  0 1 N N N N N N 10.358 16.844 17.823 5.418  -2.552 0.632  O26  A1D70 34 
A1D70 O29  O3  O  0 1 N N N N N N 11.016 13.416 18.372 4.980  -0.749 1.295  O29  A1D70 35 
A1D70 O35  O4  O  0 1 N N N N N N 9.410  11.843 21.049 9.094  1.918  1.092  O35  A1D70 36 
A1D70 CL17 CL1 CL 0 0 N N N N N N 7.388  14.275 24.850 -7.006 1.427  1.254  CL17 A1D70 37 
A1D70 H1   H1  H  0 1 N N N N N N 16.385 11.652 25.773 -2.830 2.676  2.626  H1   A1D70 38 
A1D70 H2   H2  H  0 1 N N N N N N 15.063 12.460 26.682 -1.881 4.178  2.743  H2   A1D70 39 
A1D70 H3   H3  H  0 1 N N N N N N 14.720 10.982 25.721 -2.640 3.723  1.199  H3   A1D70 40 
A1D70 H4   H4  H  0 1 N N N N N N 8.850  12.538 24.934 -4.539 0.989  0.434  H4   A1D70 41 
A1D70 H5   H5  H  0 1 N N N N N N 8.814  11.132 27.654 -5.318 0.640  -2.495 H5   A1D70 42 
A1D70 H6   H6  H  0 1 N N N N N N 7.364  11.551 26.680 -6.141 1.730  -1.354 H6   A1D70 43 
A1D70 H7   H7  H  0 1 N N N N N N 7.708  9.767  25.189 -4.009 2.935  -0.967 H7   A1D70 44 
A1D70 H8   H8  H  0 1 N N N N N N 9.440  9.592  25.634 -3.186 1.845  -2.108 H8   A1D70 45 
A1D70 H9   H9  H  0 1 N N N N N N 10.366 13.032 28.396 -4.935 -2.230 -1.156 H9   A1D70 46 
A1D70 H10  H10 H  0 1 N N N N N N 9.914  15.098 29.686 -6.727 -3.827 -0.609 H10  A1D70 47 
A1D70 H11  H11 H  0 1 N N N N N N 8.367  16.817 28.883 -8.646 -3.105 0.754  H11  A1D70 48 
A1D70 H12  H12 H  0 1 N N N N N N 7.215  16.477 26.694 -8.773 -0.786 1.572  H12  A1D70 49 
A1D70 H13  H13 H  0 1 N N N N N N 9.669  16.387 22.257 0.090  -2.743 -0.651 H13  A1D70 50 
A1D70 H14  H14 H  0 1 N N N N N N 9.525  14.718 22.906 1.006  -2.429 0.842  H14  A1D70 51 
A1D70 H15  H15 H  0 1 N N N N N N 8.537  15.029 20.612 2.200  -4.120 -0.458 H15  A1D70 52 
A1D70 H16  H16 H  0 1 N N N N N N 9.810  13.764 20.695 2.160  -3.086 -1.908 H16  A1D70 53 
A1D70 H17  H17 H  0 1 N N N N N N 7.946  16.863 17.707 4.703  -5.091 -0.586 H17  A1D70 54 
A1D70 H18  H18 H  0 1 N N N N N N 7.883  15.244 18.484 4.928  -4.964 1.175  H18  A1D70 55 
A1D70 H19  H19 H  0 1 N N N N N N 7.846  16.729 19.495 3.290  -4.905 0.481  H19  A1D70 56 
A1D70 H20  H20 H  0 1 N N N N N N 12.258 15.798 19.081 3.646  -0.762 -1.646 H20  A1D70 57 
A1D70 H21  H21 H  0 1 N N N N N N 11.343 11.115 19.007 7.458  -0.009 0.519  H21  A1D70 58 
A1D70 H22  H22 H  0 1 N N N N N N 12.978 10.818 19.691 6.548  1.432  1.032  H22  A1D70 59 
A1D70 H23  H23 H  0 1 N N N N N N 11.194 9.430  20.730 7.985  1.092  -1.639 H23  A1D70 60 
A1D70 H24  H24 H  0 1 N N N N N N 12.079 10.480 21.888 7.076  2.534  -1.126 H24  A1D70 61 
A1D70 H25  H25 H  0 1 N N N N N N 13.207 14.856 21.308 2.289  -0.424 1.069  H25  A1D70 62 
A1D70 H26  H26 H  0 1 N N N N N N 12.676 16.569 21.209 2.334  0.766  -0.256 H26  A1D70 63 
A1D70 H27  H27 H  0 1 N N N N N N 15.273 12.209 23.789 -0.075 2.898  2.045  H27  A1D70 64 
A1D70 H28  H28 H  0 1 N N N N N N 10.779 11.247 25.950 -3.604 -1.145 -1.391 H28  A1D70 65 
A1D70 H29  H29 H  0 1 N N N N N N 12.531 12.872 21.110 5.512  0.562  -1.447 H29  A1D70 66 
A1D70 H30  H30 H  0 1 N N N N N N 8.618  10.659 23.220 9.626  3.230  -1.650 H30  A1D70 67 
A1D70 H31  H31 H  0 1 N N N N N N 10.018 9.643  23.301 10.567 3.329  -0.261 H31  A1D70 68 
A1D70 H32  H32 H  0 1 N N N N N N 8.047  8.174  26.868 -3.923 3.853  -3.171 H32  A1D70 69 
# 
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 
A1D70 O26  C24 DOUB N N 1  
A1D70 O29  C28 DOUB N N 2  
A1D70 C25  C24 SING N N 3  
A1D70 C24  N23 SING N N 4  
A1D70 C28  C27 SING N N 5  
A1D70 C28  N30 SING N N 6  
A1D70 N23  C27 SING N N 7  
A1D70 N23  C22 SING N N 8  
A1D70 C27  C36 SING N N 9  
A1D70 C31  N30 SING N N 10 
A1D70 C31  C32 SING N N 11 
A1D70 C22  C21 SING N N 12 
A1D70 O35  C33 DOUB N N 13 
A1D70 C32  C33 SING N N 14 
A1D70 C36  N20 SING N N 15 
A1D70 C33  N34 SING N N 16 
A1D70 C21  N20 SING N N 17 
A1D70 N20  C19 SING N N 18 
A1D70 C19  N37 DOUB Y N 19 
A1D70 C19  N18 SING Y N 20 
A1D70 N37  C03 SING Y N 21 
A1D70 N18  C05 DOUB Y N 22 
A1D70 C03  N02 SING N N 23 
A1D70 C03  N04 DOUB Y N 24 
A1D70 N02  C01 SING N N 25 
A1D70 CL17 C16 SING N N 26 
A1D70 C05  N04 SING Y N 27 
A1D70 C05  N06 SING N N 28 
A1D70 C07  N06 SING N N 29 
A1D70 C07  C08 SING N N 30 
A1D70 C07  C11 SING N N 31 
A1D70 C09  C08 SING N N 32 
A1D70 C09  O10 SING N N 33 
A1D70 C16  C11 DOUB Y N 34 
A1D70 C16  C15 SING Y N 35 
A1D70 C11  C12 SING Y N 36 
A1D70 C15  C14 DOUB Y N 37 
A1D70 C12  C13 DOUB Y N 38 
A1D70 C14  C13 SING Y N 39 
A1D70 C01  H1  SING N N 40 
A1D70 C01  H2  SING N N 41 
A1D70 C01  H3  SING N N 42 
A1D70 C07  H4  SING N N 43 
A1D70 C08  H5  SING N N 44 
A1D70 C08  H6  SING N N 45 
A1D70 C09  H7  SING N N 46 
A1D70 C09  H8  SING N N 47 
A1D70 C12  H9  SING N N 48 
A1D70 C13  H10 SING N N 49 
A1D70 C14  H11 SING N N 50 
A1D70 C15  H12 SING N N 51 
A1D70 C21  H13 SING N N 52 
A1D70 C21  H14 SING N N 53 
A1D70 C22  H15 SING N N 54 
A1D70 C22  H16 SING N N 55 
A1D70 C25  H17 SING N N 56 
A1D70 C25  H18 SING N N 57 
A1D70 C25  H19 SING N N 58 
A1D70 C27  H20 SING N N 59 
A1D70 C31  H21 SING N N 60 
A1D70 C31  H22 SING N N 61 
A1D70 C32  H23 SING N N 62 
A1D70 C32  H24 SING N N 63 
A1D70 C36  H25 SING N N 64 
A1D70 C36  H26 SING N N 65 
A1D70 N02  H27 SING N N 66 
A1D70 N06  H28 SING N N 67 
A1D70 N30  H29 SING N N 68 
A1D70 N34  H30 SING N N 69 
A1D70 N34  H31 SING N N 70 
A1D70 O10  H32 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 
A1D70 InChI            InChI                1.06  "InChI=1S/C23H32ClN9O4/c1-14(35)33-11-10-32(13-18(33)20(37)27-9-7-19(25)36)23-30-21(26-2)29-22(31-23)28-17(8-12-34)15-5-3-4-6-16(15)24/h3-6,17-18,34H,7-13H2,1-2H3,(H2,25,36)(H,27,37)(H2,26,28,29,30,31)/t17-,18-/m0/s1" 
A1D70 InChIKey         InChI                1.06  JPUUFERFUXBQSE-ROUUACIJSA-N                                                                                                                                                                                               
A1D70 SMILES_CANONICAL CACTVS               3.385 "CNc1nc(N[C@@H](CCO)c2ccccc2Cl)nc(n1)N3CCN([C@@H](C3)C(=O)NCCC(N)=O)C(C)=O"                                                                                                                                               
A1D70 SMILES           CACTVS               3.385 "CNc1nc(N[CH](CCO)c2ccccc2Cl)nc(n1)N3CCN([CH](C3)C(=O)NCCC(N)=O)C(C)=O"                                                                                                                                                   
A1D70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(C[C@H]1C(=O)NCCC(=O)N)c2nc(nc(n2)N[C@@H](CCO)c3ccccc3Cl)NC"                                                                                                                                                  
A1D70 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1C(=O)NCCC(=O)N)c2nc(nc(n2)NC(CCO)c3ccccc3Cl)NC"                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D70 
_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~{S})-~{N}-(3-azanyl-3-oxidanylidene-propyl)-4-[4-[[(1~{S})-1-(2-chlorophenyl)-3-oxidanyl-propyl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]-1-ethanoyl-piperazine-2-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 
A1D70 "Create component" 2024-04-23 PDBC 
A1D70 "Modify PCM"       2024-09-27 PDBE 
A1D70 "Initial release"  2025-02-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D70 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C25 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
