data_A1B62
# 
_chem_comp.id                                    A1B62 
_chem_comp.name                                  "N-{4-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F N4 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_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                        496.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B62 
_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        9NX6 
_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 
A1B62 C12 C1  C 0 1 Y N N N N N -26.937 10.995 33.973 -1.698  0.262  0.477  C12 A1B62 1  
A1B62 C13 C2  C 0 1 Y N N N N N -26.102 10.033 34.570 -2.985  0.401  0.031  C13 A1B62 2  
A1B62 C15 C3  C 0 1 Y N N N N N -24.970 12.320 34.138 -1.474  2.268  -0.605 C15 A1B62 3  
A1B62 C16 C4  C 0 1 Y N N N N N -26.311 12.252 33.733 -0.881  1.308  0.112  C16 A1B62 4  
A1B62 C21 C5  C 0 1 N N N N N N -29.549 6.716  35.607 -7.732  -0.522 -0.072 C21 A1B62 5  
A1B62 C22 C6  C 0 1 N N N N N N -29.678 7.237  37.040 -7.828  0.491  1.071  C22 A1B62 6  
A1B62 C17 C7  C 0 1 N N N N N N -26.445 8.591  34.940 -4.072  -0.549 0.264  C17 A1B62 7  
A1B62 C23 C8  C 0 1 N N N N N N -31.082 6.948  37.585 -9.149  1.211  0.996  C23 A1B62 8  
A1B62 N11 N1  N 0 1 N N N N N N -24.290 9.641  25.301 11.056  0.599  0.504  N11 A1B62 9  
A1B62 C20 C9  C 0 1 N N S N N N -28.128 6.726  35.058 -6.390  -1.253 0.005  C20 A1B62 10 
A1B62 C02 C10 C 0 1 N N N N N N -24.794 10.784 26.013 9.757   0.163  0.420  C02 A1B62 11 
A1B62 C04 C11 C 0 1 N N N N N N -24.586 13.008 26.582 8.120   -1.412 1.027  C04 A1B62 12 
A1B62 C05 C12 C 0 1 Y N N N N N -26.426 13.957 28.143 5.767   -0.950 0.002  C05 A1B62 13 
A1B62 C06 C13 C 0 1 Y N N N N N -27.603 13.551 28.798 5.167   -0.076 -0.781 C06 A1B62 14 
A1B62 C08 C14 C 0 1 Y N N N N N -25.772 12.912 27.357 7.174   -0.689 0.241  C08 A1B62 15 
A1B62 C09 C15 C 0 1 Y N N N N N -26.428 11.677 27.399 7.616   0.451  -0.427 C09 A1B62 16 
A1B62 C26 C16 C 0 1 N N N N N N -28.118 5.909  33.765 -6.346  -2.334 -1.044 C26 A1B62 17 
A1B62 C29 C17 C 0 1 N N N N N N -28.521 14.379 29.685 3.710   -0.135 -1.163 C29 A1B62 18 
A1B62 C30 C18 C 0 1 N N N N N N -27.894 14.591 31.062 2.882   0.647  -0.141 C30 A1B62 19 
A1B62 C31 C19 C 0 1 N N N N N N -27.272 13.311 31.610 1.403   0.586  -0.528 C31 A1B62 20 
A1B62 C32 C20 C 0 1 N N N N N N -27.066 13.424 33.112 0.576   1.368  0.494  C32 A1B62 21 
A1B62 F33 F1  F 0 1 N N N N N N -28.235 10.764 33.648 -1.274  -0.794 1.207  F33 A1B62 22 
A1B62 N01 N2  N 0 1 N N N N N N -25.914 10.635 26.723 8.903   0.836  -0.310 N01 A1B62 23 
A1B62 N03 N3  N 0 1 N N N N N N -24.123 11.937 25.933 9.389   -0.964 1.094  N03 A1B62 24 
A1B62 N19 N4  N 0 1 N N N N N N -27.790 8.093  34.735 -5.302  -0.301 -0.229 N19 A1B62 25 
A1B62 O10 O1  O 0 1 N N N N N N -24.016 14.047 26.526 7.785   -2.416 1.632  O10 A1B62 26 
A1B62 O18 O2  O 0 1 N N N N N N -25.614 7.876  35.376 -3.866  -1.565 0.903  O18 A1B62 27 
A1B62 O24 O3  O 0 1 N N N N N N -31.253 6.759  38.820 -9.454  2.151  1.904  O24 A1B62 28 
A1B62 O25 O4  O 0 1 N N N N N N -32.066 6.896  36.789 -9.934  0.942  0.117  O25 A1B62 29 
A1B62 O27 O5  O 0 1 N N N N N N -28.232 4.655  33.830 -7.255  -3.322 -1.029 O27 A1B62 30 
A1B62 O28 O6  O 0 1 N N N N N N -28.016 6.477  32.635 -5.493  -2.311 -1.900 O28 A1B62 31 
A1B62 S07 S1  S 0 1 Y N N N N N -27.807 11.927 28.391 6.281   1.166  -1.322 S07 A1B62 32 
A1B62 S14 S2  S 0 1 Y N N N N N -24.615 10.794 34.776 -3.121  1.906  -0.868 S14 A1B62 33 
A1B62 H1  H1  H 0 1 N N N N N N -24.305 13.167 34.059 -0.977  3.155  -0.970 H1  A1B62 34 
A1B62 H2  H2  H 0 1 N N N N N N -30.174 7.344  34.955 -8.545  -1.244 0.013  H2  A1B62 35 
A1B62 H3  H3  H 0 1 N N N N N N -29.920 5.681  35.583 -7.808  -0.001 -1.026 H3  A1B62 36 
A1B62 H4  H4  H 0 1 N N N N N N -28.932 6.739  37.676 -7.752  -0.031 2.026  H4  A1B62 37 
A1B62 H5  H5  H 0 1 N N N N N N -29.501 8.323  37.049 -7.015  1.212  0.986  H5  A1B62 38 
A1B62 H6  H6  H 0 1 N N N N N N -24.777 8.769  25.347 11.332  1.397  0.026  H6  A1B62 39 
A1B62 H7  H7  H 0 1 N N N N N N -23.453 9.718  24.759 11.698  0.110  1.042  H7  A1B62 40 
A1B62 H8  H8  H 0 1 N N N N N N -27.428 6.296  35.790 -6.276  -1.700 0.992  H8  A1B62 41 
A1B62 H9  H9  H 0 1 N N N N N N -26.036 14.962 28.215 5.249   -1.792 0.438  H9  A1B62 42 
A1B62 H10 H10 H 0 1 N N N N N N -28.694 15.357 29.212 3.575   0.303  -2.152 H10 A1B62 43 
A1B62 H11 H11 H 0 1 N N N N N N -29.480 13.854 29.802 3.381   -1.174 -1.178 H11 A1B62 44 
A1B62 H12 H12 H 0 1 N N N N N N -27.111 15.360 30.981 3.017   0.208  0.848  H12 A1B62 45 
A1B62 H13 H13 H 0 1 N N N N N N -28.674 14.933 31.758 3.212   1.686  -0.125 H13 A1B62 46 
A1B62 H14 H14 H 0 1 N N N N N N -27.941 12.463 31.398 1.269   1.025  -1.517 H14 A1B62 47 
A1B62 H15 H15 H 0 1 N N N N N N -26.301 13.142 31.122 1.074   -0.453 -0.544 H15 A1B62 48 
A1B62 H16 H16 H 0 1 N N N N N N -26.499 14.345 33.313 0.905   2.407  0.509  H16 A1B62 49 
A1B62 H17 H17 H 0 1 N N N N N N -28.054 13.490 33.591 0.711   0.929  1.482  H17 A1B62 50 
A1B62 H18 H18 H 0 1 N N N N N N -23.283 11.997 25.393 10.043  -1.445 1.625  H18 A1B62 51 
A1B62 H19 H19 H 0 1 N N N N N N -28.492 8.702  34.366 -5.466  0.508  -0.738 H19 A1B62 52 
A1B62 H20 H20 H 0 1 N N N N N N -32.172 6.591  38.991 -10.314 2.585  1.814  H20 A1B62 53 
A1B62 H21 H21 H 0 1 N N N N N N -28.224 4.290  32.953 -7.186  -3.992 -1.722 H21 A1B62 54 
# 
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 
A1B62 N11 C02 SING N N 1  
A1B62 N03 C02 SING N N 2  
A1B62 N03 C04 SING N N 3  
A1B62 C02 N01 DOUB N N 4  
A1B62 O10 C04 DOUB N N 5  
A1B62 C04 C08 SING N N 6  
A1B62 N01 C09 SING N N 7  
A1B62 C08 C09 DOUB Y N 8  
A1B62 C08 C05 SING Y N 9  
A1B62 C09 S07 SING Y N 10 
A1B62 C05 C06 DOUB Y N 11 
A1B62 S07 C06 SING Y N 12 
A1B62 C06 C29 SING N N 13 
A1B62 C29 C30 SING N N 14 
A1B62 C30 C31 SING N N 15 
A1B62 C31 C32 SING N N 16 
A1B62 O28 C26 DOUB N N 17 
A1B62 C32 C16 SING N N 18 
A1B62 F33 C12 SING N N 19 
A1B62 C16 C12 SING Y N 20 
A1B62 C16 C15 DOUB Y N 21 
A1B62 C26 O27 SING N N 22 
A1B62 C26 C20 SING N N 23 
A1B62 C12 C13 DOUB Y N 24 
A1B62 C15 S14 SING Y N 25 
A1B62 C13 S14 SING Y N 26 
A1B62 C13 C17 SING N N 27 
A1B62 N19 C17 SING N N 28 
A1B62 N19 C20 SING N N 29 
A1B62 C17 O18 DOUB N N 30 
A1B62 C20 C21 SING N N 31 
A1B62 C21 C22 SING N N 32 
A1B62 O25 C23 DOUB N N 33 
A1B62 C22 C23 SING N N 34 
A1B62 C23 O24 SING N N 35 
A1B62 C15 H1  SING N N 36 
A1B62 C21 H2  SING N N 37 
A1B62 C21 H3  SING N N 38 
A1B62 C22 H4  SING N N 39 
A1B62 C22 H5  SING N N 40 
A1B62 N11 H6  SING N N 41 
A1B62 N11 H7  SING N N 42 
A1B62 C20 H8  SING N N 43 
A1B62 C05 H9  SING N N 44 
A1B62 C29 H10 SING N N 45 
A1B62 C29 H11 SING N N 46 
A1B62 C30 H12 SING N N 47 
A1B62 C30 H13 SING N N 48 
A1B62 C31 H14 SING N N 49 
A1B62 C31 H15 SING N N 50 
A1B62 C32 H16 SING N N 51 
A1B62 C32 H17 SING N N 52 
A1B62 N03 H18 SING N N 53 
A1B62 N19 H19 SING N N 54 
A1B62 O24 H20 SING N N 55 
A1B62 O27 H21 SING N N 56 
# 
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 
A1B62 SMILES           ACDLabs              14.52   "O=C(O)C(CCC(=O)O)NC(=O)c1scc(CCCCc2cc3C(=O)NC(N)=Nc3s2)c1F"                                                                                                                                       
A1B62 InChI            InChI                1.06    "InChI=1S/C20H21FN4O6S2/c21-14-9(8-32-15(14)17(29)23-12(19(30)31)5-6-13(26)27)3-1-2-4-10-7-11-16(28)24-20(22)25-18(11)33-10/h7-8,12H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H3,22,24,25,28)/t12-/m0/s1" 
A1B62 InChIKey         InChI                1.06    WMUHYWZCFKANFD-LBPRGKRZSA-N                                                                                                                                                                        
A1B62 SMILES_CANONICAL CACTVS               3.385   "NC1=Nc2sc(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1"                                                                                                                                  
A1B62 SMILES           CACTVS               3.385   "NC1=Nc2sc(CCCCc3csc(C(=O)N[CH](CCC(O)=O)C(O)=O)c3F)cc2C(=O)N1"                                                                                                                                    
A1B62 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O"                                                                                                                                
A1B62 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)NC(CCC(=O)O)C(=O)O"                                                                                                                                     
# 
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 
A1B62 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{4-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid"                            
A1B62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-[[4-[4-(2-azanyl-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoranyl-thiophen-2-yl]carbonylamino]pentanedioic 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 
A1B62 "Create component" 2025-03-26 RCSB 
A1B62 "Initial release"  2025-04-02 RCSB 
# 
