data_A1CH1
# 
_chem_comp.id                                    A1CH1 
_chem_comp.name                                  "4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H30 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-07 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        466.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CH1 
_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        9PEE 
_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 
A1CH1 C33 C1  C 0 1 N N N N N N 148.569 167.408 143.184 8.650  -1.147 -0.868 C33 A1CH1 1  
A1CH1 C34 C2  C 0 1 N N N N N N 151.604 169.566 135.354 -4.402 2.777  -3.431 C34 A1CH1 2  
A1CH1 C32 C3  C 0 1 N N N N N N 148.898 166.235 145.265 7.693  0.841  0.383  C32 A1CH1 3  
A1CH1 C7  C4  C 0 1 N N R N N N 148.160 166.308 134.253 -3.328 -0.491 0.225  C7  A1CH1 4  
A1CH1 C6  C5  C 0 1 Y N N N N N 148.940 167.598 134.202 -3.899 0.676  -0.539 C6  A1CH1 5  
A1CH1 C9  C6  C 0 1 N N N N N N 147.750 164.027 133.169 -3.540 -2.960 0.646  C9  A1CH1 6  
A1CH1 C13 C7  C 0 1 N N N N N N 150.054 164.573 133.997 -3.791 -2.049 -1.684 C13 A1CH1 7  
A1CH1 C8  C8  C 0 1 N N N N N N 148.771 165.158 133.394 -4.041 -1.776 -0.199 C8  A1CH1 8  
A1CH1 N5  N1  N 0 1 Y N N N N N 150.004 167.781 134.962 -3.668 0.958  -1.796 N5  A1CH1 9  
A1CH1 C16 C9  C 0 1 N N N N N N 146.301 165.188 137.436 0.405  0.256  0.660  C16 A1CH1 10 
A1CH1 C19 C10 C 0 1 N N N N N N 145.382 165.347 135.588 -1.057 0.910  1.908  C19 A1CH1 11 
A1CH1 C26 C11 C 0 1 Y N N N N N 147.103 164.659 142.316 5.079  -0.008 -0.254 C26 A1CH1 12 
A1CH1 C1  C12 C 0 1 N N N N N N 147.576 168.989 132.427 -5.307 1.698  1.379  C1  A1CH1 13 
A1CH1 C10 C13 C 0 1 N N N N N N 146.869 164.505 132.022 -4.768 -3.516 1.398  C10 A1CH1 14 
A1CH1 C11 C14 C 0 1 N N N N N N 147.683 165.511 131.247 -5.975 -3.070 0.536  C11 A1CH1 15 
A1CH1 C12 C15 C 0 1 N N N N N N 149.035 165.601 131.943 -5.556 -1.654 0.068  C12 A1CH1 16 
A1CH1 C15 C16 C 0 1 N N N N N N 146.731 165.550 136.141 -0.984 0.070  0.703  C15 A1CH1 17 
A1CH1 C17 C17 C 0 1 N N N N N N 144.924 164.963 136.963 0.413  1.101  1.863  C17 A1CH1 18 
A1CH1 C2  C18 C 0 1 Y N N N N N 148.676 168.758 133.421 -4.773 1.641  -0.029 C2  A1CH1 19 
A1CH1 C22 C19 C 0 1 Y N N N N N 146.618 164.690 139.882 2.697  0.277  -0.042 C22 A1CH1 20 
A1CH1 C23 C20 C 0 1 Y N N N N N 145.542 163.846 140.105 2.949  1.546  0.467  C23 A1CH1 21 
A1CH1 C24 C21 C 0 1 Y N N N N N 145.307 163.454 141.403 4.258  1.978  0.598  C24 A1CH1 22 
A1CH1 C27 C22 C 0 1 Y N N N N N 147.408 165.104 140.964 3.789  -0.519 -0.411 C27 A1CH1 23 
A1CH1 C29 C23 C 0 1 N N N N N N 147.683 165.025 143.665 6.245  -0.829 -0.642 C29 A1CH1 24 
A1CH1 C3  C24 C 0 1 Y N N N N N 149.659 169.650 133.770 -5.054 2.516  -1.023 C3  A1CH1 25 
A1CH1 N14 N2  N 0 1 N N N N N N 147.912 165.901 135.627 -1.896 -0.609 -0.063 N14 A1CH1 26 
A1CH1 N21 N3  N 0 1 N N N N N N 147.002 165.121 138.590 1.390  -0.189 -0.186 N21 A1CH1 27 
A1CH1 N25 N4  N 0 1 Y N N N N N 146.044 163.836 142.457 5.265  1.213  0.239  N25 A1CH1 28 
A1CH1 N31 N5  N 0 1 N N N N N N 148.379 166.150 143.903 7.493  -0.391 -0.383 N31 A1CH1 29 
A1CH1 N4  N6  N 0 1 Y N N N N N 150.426 169.037 134.680 -4.384 2.116  -2.124 N4  A1CH1 30 
A1CH1 O18 O1  O 0 1 N N N N N N 143.859 164.614 137.464 1.247  1.692  2.522  O18 A1CH1 31 
A1CH1 O20 O2  O 0 1 N N N N N N 144.855 165.434 134.486 -1.952 1.289  2.639  O20 A1CH1 32 
A1CH1 O28 O3  O 0 1 N N N N N N 148.504 165.771 140.522 3.597  -1.765 -0.914 O28 A1CH1 33 
A1CH1 O30 O4  O 0 1 N N N N N N 147.467 164.208 144.541 6.079  -1.898 -1.196 O30 A1CH1 34 
A1CH1 H1  H1  H 0 1 N N N N N N 149.237 168.064 143.762 8.927  -0.791 -1.861 H1  A1CH1 35 
A1CH1 H2  H2  H 0 1 N N N N N N 149.017 167.204 142.200 9.488  -1.008 -0.185 H2  A1CH1 36 
A1CH1 H3  H3  H 0 1 N N N N N N 147.596 167.903 143.048 8.396  -2.206 -0.920 H3  A1CH1 37 
A1CH1 H4  H4  H 0 1 N N N N N N 152.004 168.808 136.043 -3.603 3.517  -3.475 H4  A1CH1 38 
A1CH1 H5  H5  H 0 1 N N N N N N 152.369 169.823 134.607 -4.254 2.035  -4.215 H5  A1CH1 39 
A1CH1 H6  H6  H 0 1 N N N N N N 151.328 170.467 135.921 -5.363 3.271  -3.575 H6  A1CH1 40 
A1CH1 H7  H7  H 0 1 N N N N N N 148.740 165.275 145.779 7.630  1.700  -0.286 H7  A1CH1 41 
A1CH1 H8  H8  H 0 1 N N N N N N 149.974 166.462 145.234 6.922  0.921  1.150  H8  A1CH1 42 
A1CH1 H9  H9  H 0 1 N N N N N N 148.371 167.033 145.809 8.675  0.820  0.856  H9  A1CH1 43 
A1CH1 H10 H10 H 0 1 N N N N N N 147.180 166.525 133.804 -3.471 -0.331 1.293  H10 A1CH1 44 
A1CH1 H11 H11 H 0 1 N N N N N N 147.148 163.865 134.076 -3.119 -3.729 -0.001 H11 A1CH1 45 
A1CH1 H12 H12 H 0 1 N N N N N N 148.263 163.093 132.897 -2.789 -2.619 1.358  H12 A1CH1 46 
A1CH1 H13 H13 H 0 1 N N N N N N 149.862 164.258 135.033 -4.313 -2.959 -1.979 H13 A1CH1 47 
A1CH1 H14 H14 H 0 1 N N N N N N 150.375 163.705 133.403 -4.160 -1.211 -2.274 H14 A1CH1 48 
A1CH1 H15 H15 H 0 1 N N N N N N 150.845 165.337 133.987 -2.722 -2.171 -1.855 H15 A1CH1 49 
A1CH1 H16 H16 H 0 1 N N N N N N 147.912 168.674 131.428 -6.238 1.134  1.438  H16 A1CH1 50 
A1CH1 H17 H17 H 0 1 N N N N N N 146.691 168.404 132.717 -4.577 1.265  2.063  H17 A1CH1 51 
A1CH1 H18 H18 H 0 1 N N N N N N 147.318 170.058 132.407 -5.493 2.736  1.656  H18 A1CH1 52 
A1CH1 H19 H19 H 0 1 N N N N N N 145.956 164.977 132.415 -4.720 -4.604 1.454  H19 A1CH1 53 
A1CH1 H20 H20 H 0 1 N N N N N N 146.595 163.659 131.375 -4.830 -3.086 2.397  H20 A1CH1 54 
A1CH1 H21 H21 H 0 1 N N N N N N 147.185 166.492 131.257 -6.107 -3.735 -0.318 H21 A1CH1 55 
A1CH1 H22 H22 H 0 1 N N N N N N 147.812 165.175 130.207 -6.883 -3.025 1.137  H22 A1CH1 56 
A1CH1 H23 H23 H 0 1 N N N N N N 149.762 164.931 131.461 -5.747 -0.921 0.852  H23 A1CH1 57 
A1CH1 H24 H24 H 0 1 N N N N N N 149.414 166.633 131.918 -6.083 -1.382 -0.846 H24 A1CH1 58 
A1CH1 H25 H25 H 0 1 N N N N N N 144.914 163.510 139.294 2.131  2.188  0.762  H25 A1CH1 59 
A1CH1 H26 H26 H 0 1 N N N N N N 144.472 162.794 141.586 4.455  2.964  0.993  H26 A1CH1 60 
A1CH1 H27 H27 H 0 1 N N N N N N 149.788 170.651 133.386 -5.700 3.378  -0.948 H27 A1CH1 61 
A1CH1 H28 H28 H 0 1 N N N N N N 148.508 165.113 135.778 -1.594 -1.168 -0.796 H28 A1CH1 62 
A1CH1 H29 H29 H 0 1 N N N N N N 147.951 165.427 138.519 1.178  -0.828 -0.884 H29 A1CH1 63 
A1CH1 H30 H30 H 0 1 N N N N N N 149.029 166.045 141.265 3.509  -1.791 -1.877 H30 A1CH1 64 
# 
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 
A1CH1 C11 C12 SING N N 1  
A1CH1 C11 C10 SING N N 2  
A1CH1 C12 C8  SING N N 3  
A1CH1 C10 C9  SING N N 4  
A1CH1 C1  C2  SING N N 5  
A1CH1 C9  C8  SING N N 6  
A1CH1 C8  C13 SING N N 7  
A1CH1 C8  C7  SING N N 8  
A1CH1 C2  C3  DOUB Y N 9  
A1CH1 C2  C6  SING Y N 10 
A1CH1 C3  N4  SING Y N 11 
A1CH1 C6  C7  SING N N 12 
A1CH1 C6  N5  DOUB Y N 13 
A1CH1 C7  N14 SING N N 14 
A1CH1 O20 C19 DOUB N N 15 
A1CH1 N4  N5  SING Y N 16 
A1CH1 N4  C34 SING N N 17 
A1CH1 C19 C15 SING N N 18 
A1CH1 C19 C17 SING N N 19 
A1CH1 N14 C15 SING N N 20 
A1CH1 C15 C16 DOUB N N 21 
A1CH1 C17 C16 SING N N 22 
A1CH1 C17 O18 DOUB N N 23 
A1CH1 C16 N21 SING N N 24 
A1CH1 N21 C22 SING N N 25 
A1CH1 C22 C23 DOUB Y N 26 
A1CH1 C22 C27 SING Y N 27 
A1CH1 C23 C24 SING Y N 28 
A1CH1 O28 C27 SING N N 29 
A1CH1 C27 C26 DOUB Y N 30 
A1CH1 C24 N25 DOUB Y N 31 
A1CH1 C26 N25 SING Y N 32 
A1CH1 C26 C29 SING N N 33 
A1CH1 C33 N31 SING N N 34 
A1CH1 C29 N31 SING N N 35 
A1CH1 C29 O30 DOUB N N 36 
A1CH1 N31 C32 SING N N 37 
A1CH1 C33 H1  SING N N 38 
A1CH1 C33 H2  SING N N 39 
A1CH1 C33 H3  SING N N 40 
A1CH1 C34 H4  SING N N 41 
A1CH1 C34 H5  SING N N 42 
A1CH1 C34 H6  SING N N 43 
A1CH1 C32 H7  SING N N 44 
A1CH1 C32 H8  SING N N 45 
A1CH1 C32 H9  SING N N 46 
A1CH1 C7  H10 SING N N 47 
A1CH1 C9  H11 SING N N 48 
A1CH1 C9  H12 SING N N 49 
A1CH1 C13 H13 SING N N 50 
A1CH1 C13 H14 SING N N 51 
A1CH1 C13 H15 SING N N 52 
A1CH1 C1  H16 SING N N 53 
A1CH1 C1  H17 SING N N 54 
A1CH1 C1  H18 SING N N 55 
A1CH1 C10 H19 SING N N 56 
A1CH1 C10 H20 SING N N 57 
A1CH1 C11 H21 SING N N 58 
A1CH1 C11 H22 SING N N 59 
A1CH1 C12 H23 SING N N 60 
A1CH1 C12 H24 SING N N 61 
A1CH1 C23 H25 SING N N 62 
A1CH1 C24 H26 SING N N 63 
A1CH1 C3  H27 SING N N 64 
A1CH1 N14 H28 SING N N 65 
A1CH1 N21 H29 SING N N 66 
A1CH1 O28 H30 SING N N 67 
# 
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 
A1CH1 SMILES           ACDLabs              14.52   "Cn1cc(C)c(n1)C(NC1=C(Nc2ccnc(C(=O)N(C)C)c2O)C(=O)C1=O)C1(C)CCCC1"                                                                                                                       
A1CH1 InChI            InChI                1.06    "InChI=1S/C24H30N6O4/c1-13-12-30(5)28-15(13)22(24(2)9-6-7-10-24)27-17-16(20(32)21(17)33)26-14-8-11-25-18(19(14)31)23(34)29(3)4/h8,11-12,22,27,31H,6-7,9-10H2,1-5H3,(H,25,26)/t22-/m0/s1" 
A1CH1 InChIKey         InChI                1.06    WZBSYWCLIMRAHO-QFIPXVFZSA-N                                                                                                                                                              
A1CH1 SMILES_CANONICAL CACTVS               3.385   "CN(C)C(=O)c1nccc(NC2=C(N[C@@H](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O"                                                                                                                    
A1CH1 SMILES           CACTVS               3.385   "CN(C)C(=O)c1nccc(NC2=C(N[CH](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O"                                                                                                                      
A1CH1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cn(nc1[C@@H](C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C"                                                                                                                    
A1CH1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cn(nc1C(C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C"                                                                                                                         
# 
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 
A1CH1 "SYSTEMATIC NAME" ACDLabs              14.52   "4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide"                   
A1CH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[2-[[(~{R})-(1,4-dimethylpyrazol-3-yl)-(1-methylcyclopentyl)methyl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]-~{N},~{N}-dimethyl-3-oxidanyl-pyridine-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 
A1CH1 "Create component" 2025-07-07 RCSB 
A1CH1 "Initial release"  2025-10-01 RCSB 
# 
