data_A1BII
# 
_chem_comp.id                                    A1BII 
_chem_comp.name                                  LUF7602 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 F N5 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        517.530 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BII 
_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        9EHS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BII N1  N1  N 0 1 N N N N N N 144.103 157.054 180.352 4.120  2.400  0.608  N1  A1BII 1  
A1BII N3  N2  N 0 1 Y N N N N N 142.391 160.361 180.817 4.986  -1.222 0.477  N3  A1BII 2  
A1BII C4  C1  C 0 1 N N N N N N 143.508 158.229 179.875 4.833  1.303  0.932  C4  A1BII 3  
A1BII C5  C2  C 0 1 Y N N N N N 143.028 159.118 180.869 4.486  0.064  0.368  C5  A1BII 4  
A1BII C6  C3  C 0 1 Y N N N N N 143.146 158.799 182.226 3.407  -0.002 -0.517 C6  A1BII 5  
A1BII C7  C4  C 0 1 Y N N N N N 142.162 160.734 182.139 4.214  -2.016 -0.327 C7  A1BII 6  
A1BII C8  C5  C 0 1 Y N N N N N 142.017 161.159 179.767 6.019  -1.749 1.189  C8  A1BII 7  
A1BII C10 C6  C 0 1 Y N N N N N 141.163 162.735 181.321 5.539  -3.916 0.306  C10 A1BII 8  
A1BII C13 C7  C 0 1 N N N N N N 144.230 156.733 181.698 3.083  2.328  -0.245 C13 A1BII 9  
A1BII C15 C8  C 0 1 N N N N N N 145.041 157.926 184.755 0.290  0.860  -0.950 C15 A1BII 10 
A1BII C17 C9  C 0 1 N N N N N N 142.938 157.462 187.481 -3.309 0.490  -1.812 C17 A1BII 11 
A1BII C20 C10 C 0 1 Y N N N N N 139.941 157.959 189.730 -6.932 -0.088 -1.010 C20 A1BII 12 
A1BII C21 C11 C 0 1 Y N N N N N 139.939 159.335 189.891 -6.881 -0.250 0.363  C21 A1BII 13 
A1BII C22 C12 C 0 1 Y N N N N N 140.896 160.116 189.265 -5.672 -0.166 1.032  C22 A1BII 14 
A1BII C1  C13 C 0 1 N N N N N N 146.522 155.327 177.949 5.869  5.748  0.921  C1  A1BII 15 
A1BII C11 C14 C 0 1 Y N N N N N 141.537 161.941 182.390 4.490  -3.389 -0.419 C11 A1BII 16 
A1BII C12 C15 C 0 1 N N N N N N 140.276 164.435 182.775 4.998  -6.037 -0.616 C12 A1BII 17 
A1BII C14 C16 C 0 1 N N N N N N 143.869 157.272 184.056 1.576  1.127  -1.734 C14 A1BII 18 
A1BII C16 C17 C 0 1 N N N N N N 145.026 157.686 186.250 -0.897 0.822  -1.915 C16 A1BII 19 
A1BII C18 C18 C 0 1 Y N N N N N 141.883 158.134 188.314 -4.552 0.233  -1.055 C18 A1BII 20 
A1BII C19 C19 C 0 1 Y N N N N N 140.915 157.366 188.949 -5.775 0.153  -1.722 C19 A1BII 21 
A1BII C2  C20 C 0 1 N N N N N N 146.049 156.351 178.958 5.496  4.398  0.304  C2  A1BII 22 
A1BII C23 C21 C 0 1 Y N N N N N 141.866 159.513 188.485 -4.509 0.079  0.332  C23 A1BII 23 
A1BII C3  C22 C 0 1 N N N N N N 144.608 156.103 179.338 4.477  3.692  1.199  C3  A1BII 24 
A1BII C9  C23 C 0 1 Y N N N N N 141.407 162.334 180.015 6.310  -3.065 1.122  C9  A1BII 25 
A1BII N2  N3  N 0 1 Y N N N N N 142.616 159.803 182.974 3.279  -1.263 -0.909 N2  A1BII 26 
A1BII N4  N4  N 0 1 N N N N N N 143.751 157.630 182.626 2.712  1.163  -0.809 N4  A1BII 27 
A1BII N5  N5  N 0 1 N N N N N N 143.850 158.244 186.903 -2.129 0.567  -1.165 N5  A1BII 28 
A1BII O1  O1  O 0 1 N N N N N N 143.444 158.422 178.663 5.771  1.385  1.706  O1  A1BII 29 
A1BII O2  O2  O 0 1 N N N N N N 140.533 163.951 181.461 5.826  -5.240 0.234  O2  A1BII 30 
A1BII O3  O3  O 0 1 N N N N N N 144.748 155.682 182.044 2.464  3.339  -0.512 O3  A1BII 31 
A1BII O4  O4  O 0 1 N N N N N N 142.995 156.235 187.411 -3.350 0.633  -3.019 O4  A1BII 32 
A1BII O5  O5  O 0 1 N N N N N N 139.217 161.298 191.430 -8.516 -1.975 1.305  O5  A1BII 33 
A1BII O6  O6  O 0 1 N N N N N N 138.099 159.121 191.720 -8.300 0.245  2.432  O6  A1BII 34 
A1BII S1  S1  S 0 1 N N N N N N 138.708 160.091 190.879 -8.362 -0.563 1.265  S1  A1BII 35 
A1BII H8  H1  H 0 1 N N N N N N 142.210 160.849 178.751 6.616  -1.104 1.817  H8  A1BII 36 
A1BII H17 H2  H 0 1 N N N N N N 145.974 157.516 184.340 0.370  -0.097 -0.435 H17 A1BII 37 
A1BII H16 H3  H 0 1 N N N N N N 145.003 159.010 184.570 0.138  1.655  -0.219 H16 A1BII 38 
A1BII H22 H4  H 0 1 N N N N N N 139.187 157.354 190.211 -7.878 -0.154 -1.526 H22 A1BII 39 
A1BII H23 H5  H 0 1 N N N N N N 140.885 161.189 189.385 -5.639 -0.294 2.103  H23 A1BII 40 
A1BII H3  H6  H 0 1 N N N N N N 147.572 155.527 177.688 6.596  6.251  0.283  H3  A1BII 41 
A1BII H1  H7  H 0 1 N N N N N N 146.438 154.319 178.382 4.976  6.365  1.012  H1  A1BII 42 
A1BII H2  H8  H 0 1 N N N N N N 145.900 155.390 177.044 6.302  5.588  1.909  H2  A1BII 43 
A1BII H10 H9  H 0 1 N N N N N N 141.344 162.259 183.404 3.888  -4.026 -1.049 H10 A1BII 44 
A1BII H12 H10 H 0 1 N N N N N N 139.771 165.411 182.715 5.334  -7.073 -0.582 H12 A1BII 45 
A1BII H13 H11 H 0 1 N N N N N N 139.631 163.721 183.309 3.964  -5.979 -0.275 H13 A1BII 46 
A1BII H11 H12 H 0 1 N N N N N N 141.227 164.547 183.317 5.064  -5.667 -1.639 H11 A1BII 47 
A1BII H14 H13 H 0 1 N N N N N N 142.945 157.579 184.568 1.728  0.332  -2.464 H14 A1BII 48 
A1BII H15 H14 H 0 1 N N N N N N 143.985 156.181 184.132 1.496  2.084  -2.249 H15 A1BII 49 
A1BII H19 H15 H 0 1 N N N N N N 145.046 156.601 186.431 -0.977 1.779  -2.431 H19 A1BII 50 
A1BII H18 H16 H 0 1 N N N N N N 145.923 158.148 186.688 -0.745 0.027  -2.646 H18 A1BII 51 
A1BII H21 H17 H 0 1 N N N N N N 140.924 156.293 188.831 -5.815 0.270  -2.795 H21 A1BII 52 
A1BII H4  H18 H 0 1 N N N N N N 146.676 156.286 179.859 5.064  4.558  -0.684 H4  A1BII 53 
A1BII H5  H19 H 0 1 N N N N N N 146.139 157.356 178.521 6.390  3.781  0.213  H5  A1BII 54 
A1BII H24 H20 H 0 1 N N N N N N 142.618 160.120 188.004 -3.566 0.144  0.854  H24 A1BII 55 
A1BII H7  H21 H 0 1 N N N N N N 143.987 156.193 178.434 3.583  4.309  1.289  H7  A1BII 56 
A1BII H6  H22 H 0 1 N N N N N N 144.523 155.083 179.742 4.909  3.532  2.187  H6  A1BII 57 
A1BII H9  H23 H 0 1 N N N N N N 141.106 162.967 179.193 7.133  -3.466 1.693  H9  A1BII 58 
A1BII H20 H24 H 0 1 N N N N N N 143.724 159.236 186.918 -2.096 0.453  -0.202 H20 A1BII 59 
A1BII F1  F1  F 0 1 N Y N N N N 137.600 160.587 189.830 -9.585 0.002  0.384  F1  A1BII 60 
# 
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 
A1BII C1  C2  SING N N 1  
A1BII C2  C3  SING N N 2  
A1BII C3  N1  SING N N 3  
A1BII N1  C4  SING N N 4  
A1BII N1  C13 SING N N 5  
A1BII C4  O1  DOUB N N 6  
A1BII C4  C5  SING N N 7  
A1BII C5  C6  DOUB Y N 8  
A1BII C5  N3  SING Y N 9  
A1BII C6  N2  SING Y N 10 
A1BII C6  N4  SING N N 11 
A1BII N2  C7  DOUB Y N 12 
A1BII C7  N3  SING Y N 13 
A1BII C7  C11 SING Y N 14 
A1BII N3  C8  SING Y N 15 
A1BII C8  C9  DOUB Y N 16 
A1BII C9  C10 SING Y N 17 
A1BII C10 C11 DOUB Y N 18 
A1BII C10 O2  SING N N 19 
A1BII O2  C12 SING N N 20 
A1BII N4  C13 SING N N 21 
A1BII N4  C14 SING N N 22 
A1BII C13 O3  DOUB N N 23 
A1BII C14 C15 SING N N 24 
A1BII C15 C16 SING N N 25 
A1BII C16 N5  SING N N 26 
A1BII N5  C17 SING N N 27 
A1BII C17 O4  DOUB N N 28 
A1BII C17 C18 SING N N 29 
A1BII C18 C19 DOUB Y N 30 
A1BII C18 C23 SING Y N 31 
A1BII C19 C20 SING Y N 32 
A1BII C20 C21 DOUB Y N 33 
A1BII C21 C22 SING Y N 34 
A1BII C21 S1  SING N N 35 
A1BII C22 C23 DOUB Y N 36 
A1BII S1  O5  DOUB N N 37 
A1BII S1  O6  DOUB N N 38 
A1BII C8  H8  SING N N 39 
A1BII C15 H17 SING N N 40 
A1BII C15 H16 SING N N 41 
A1BII C20 H22 SING N N 42 
A1BII C22 H23 SING N N 43 
A1BII C1  H3  SING N N 44 
A1BII C1  H1  SING N N 45 
A1BII C1  H2  SING N N 46 
A1BII C11 H10 SING N N 47 
A1BII C12 H12 SING N N 48 
A1BII C12 H13 SING N N 49 
A1BII C12 H11 SING N N 50 
A1BII C14 H14 SING N N 51 
A1BII C14 H15 SING N N 52 
A1BII C16 H19 SING N N 53 
A1BII C16 H18 SING N N 54 
A1BII C19 H21 SING N N 55 
A1BII C2  H4  SING N N 56 
A1BII C2  H5  SING N N 57 
A1BII C23 H24 SING N N 58 
A1BII C3  H7  SING N N 59 
A1BII C3  H6  SING N N 60 
A1BII C9  H9  SING N N 61 
A1BII N5  H20 SING N N 62 
A1BII S1  F1  SING N N 63 
# 
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 
A1BII SMILES           ACDLabs              14.52   "FS(=O)(=O)c1ccc(cc1)C(=O)NCCCN1c2nc3cc(ccn3c2C(=O)N(CCC)C1=O)OC"                                                                                                               
A1BII InChI            InChI                1.06    "InChI=1S/C23H24FN5O6S/c1-3-11-29-22(31)19-20(26-18-14-16(35-2)9-13-27(18)19)28(23(29)32)12-4-10-25-21(30)15-5-7-17(8-6-15)36(24,33)34/h5-9,13-14H,3-4,10-12H2,1-2H3,(H,25,30)" 
A1BII InChIKey         InChI                1.06    QNCALQNHCSHYFR-UHFFFAOYSA-N                                                                                                                                                     
A1BII SMILES_CANONICAL CACTVS               3.385   "CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc4cc(OC)ccn4c3C1=O"                                                                                                             
A1BII SMILES           CACTVS               3.385   "CCCN1C(=O)N(CCCNC(=O)c2ccc(cc2)[S](F)(=O)=O)c3nc4cc(OC)ccn4c3C1=O"                                                                                                             
A1BII SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCN1C(=O)c2c(nc3n2ccc(c3)OC)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F"                                                                                                             
A1BII SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCN1C(=O)c2c(nc3n2ccc(c3)OC)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F"                                                                                                             
# 
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 
A1BII "SYSTEMATIC NAME" ACDLabs              14.52   "4-({3-[(5S)-8-methoxy-2,4-dioxo-3-propyl-3,4-dihydropyrido[2,1-f]purin-1(2H)-yl]propyl}carbamoyl)benzene-1-sulfonyl fluoride" 
A1BII "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[3-[8-methoxy-2,4-bis(oxidanylidene)-3-propyl-purino[7,8-a]pyridin-1-yl]propylcarbamoyl]benzenesulfonyl fluoride"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BII "Create component" 2024-11-25 RCSB 
A1BII "Modify PCM"       2024-11-25 RCSB 
A1BII "Initial release"  2025-08-20 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BII 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_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               S1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
