data_A1B0L
# 
_chem_comp.id                                    A1B0L 
_chem_comp.name                                  "9-(5-O-{[(1R,2R)-2-amino-3-carboxy-1-hydroxypropyl]sulfamoyl}-beta-D-lyxofuranosyl)-2-chloro-9H-purin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 Cl N7 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-12 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        497.868 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B0L 
_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        9NPJ 
_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 
A1B0L C15  C1  C  0 1 N N R N N N -31.221 -66.188 12.183 0.140  2.552  0.036  C15  A1B0L 1  
A1B0L C17  C2  C  0 1 N N R N N N -31.255 -65.370 10.142 1.949  1.139  0.082  C17  A1B0L 2  
A1B0L C21  C3  C  0 1 Y N N N N N -30.739 -65.648 7.732  3.647  -0.737 0.026  C21  A1B0L 3  
A1B0L C26  C4  C  0 1 Y N N N N N -30.437 -66.710 6.906  3.592  -2.088 -0.356 C26  A1B0L 4  
A1B0L C02  C5  C  0 1 N N N N N N -28.664 -70.140 18.090 -5.974 -3.486 0.097  C02  A1B0L 5  
A1B0L C04  C6  C  0 1 N N N N N N -28.780 -69.648 16.653 -4.850 -2.596 0.560  C04  A1B0L 6  
A1B0L C05  C7  C  0 1 N N S N N N -28.382 -70.674 15.594 -4.945 -1.244 -0.148 C05  A1B0L 7  
A1B0L C07  C8  C  0 1 N N R N N N -28.729 -69.983 14.272 -3.880 -0.299 0.412  C07  A1B0L 8  
A1B0L C14  C9  C  0 1 N N N N N N -30.500 -67.222 12.984 -1.353 2.641  -0.284 C14  A1B0L 9  
A1B0L C19  C10 C  0 1 Y N N N N N -30.754 -67.471 8.896  1.615  -1.250 -0.659 C19  A1B0L 10 
A1B0L C23  C11 C  0 1 Y N N N N N -30.555 -64.203 5.972  5.870  -0.996 0.555  C23  A1B0L 11 
A1B0L C27  C12 C  0 1 Y N N N N N -30.177 -66.437 5.556  4.764  -2.856 -0.250 C27  A1B0L 12 
A1B0L C29  C13 C  0 1 N N S N N N -32.444 -66.618 11.745 0.979  2.977  -1.190 C29  A1B0L 13 
A1B0L C31  C14 C  0 1 N N R N N N -32.740 -65.609 10.632 2.196  2.026  -1.159 C31  A1B0L 14 
A1B0L N06  N1  N  0 1 N N N N N N -26.958 -70.995 15.610 -4.726 -1.429 -1.589 N06  A1B0L 15 
A1B0L N09  N2  N  0 1 N N N N N N -30.054 -70.437 13.919 -4.048 1.031  -0.179 N09  A1B0L 16 
A1B0L N18  N3  N  0 1 Y N N N N N -30.938 -66.158 8.958  2.386  -0.235 -0.176 N18  A1B0L 17 
A1B0L N20  N4  N  0 1 Y N N N N N -30.452 -67.821 7.659  2.324  -2.336 -0.764 N20  A1B0L 18 
A1B0L N22  N5  N  0 1 Y N N N N N -30.787 -64.403 7.255  4.795  -0.239 0.475  N22  A1B0L 19 
A1B0L N24  N6  N  0 1 Y N N N N N -30.249 -65.195 5.137  5.867  -2.271 0.205  N24  A1B0L 20 
A1B0L N28  N7  N  0 1 N N N N N N -29.837 -67.480 4.625  4.770  -4.192 -0.612 N28  A1B0L 21 
A1B0L O01  O1  O  0 1 N N N N N N -28.008 -69.433 18.902 -6.092 -4.730 0.588  O01  A1B0L 22 
A1B0L O03  O2  O  0 1 N N N N N N -29.226 -71.228 18.428 -6.771 -3.080 -0.716 O03  A1B0L 23 
A1B0L O08  O3  O  0 1 N N N N N N -27.801 -70.280 13.256 -2.581 -0.802 0.093  O08  A1B0L 24 
A1B0L O11  O4  O  0 1 N N N N N N -32.257 -69.877 12.537 -3.866 3.493  -0.168 O11  A1B0L 25 
A1B0L O12  O5  O  0 1 N N N N N N -30.356 -70.784 11.372 -4.203 2.239  1.968  O12  A1B0L 26 
A1B0L O13  O6  O  0 1 N N N N N N -30.194 -68.323 12.139 -2.111 2.322  0.885  O13  A1B0L 27 
A1B0L O16  O7  O  0 1 N N N N N N -30.497 -65.714 11.158 0.519  1.182  0.289  O16  A1B0L 28 
A1B0L O30  O8  O  0 1 N N N N N N -33.495 -66.510 12.787 1.399  4.337  -1.062 O30  A1B0L 29 
A1B0L O32  O9  O  0 1 N N N N N N -33.153 -64.462 11.153 3.409  2.767  -1.011 O32  A1B0L 30 
A1B0L S10  S1  S  0 1 N N N N N N -30.745 -69.852 12.491 -3.618 2.380  0.681  S10  A1B0L 31 
A1B0L CL25 CL1 CL 0 0 N N N N N N -30.648 -62.539 5.332  7.343  -0.295 1.148  CL25 A1B0L 32 
A1B0L H151 H1  H  0 0 N N N N N N -31.401 -65.351 12.874 0.381  3.178  0.896  H151 A1B0L 33 
A1B0L H171 H2  H  0 0 N N N N N N -31.149 -64.301 9.905  2.470  1.548  0.947  H171 A1B0L 34 
A1B0L H041 H3  H  0 0 N N N N N N -29.826 -69.358 16.473 -4.923 -2.449 1.638  H041 A1B0L 35 
A1B0L H042 H4  H  0 0 N N N N N N -28.130 -68.768 16.539 -3.895 -3.065 0.322  H042 A1B0L 36 
A1B0L H051 H5  H  0 0 N N N N N N -28.989 -71.584 15.709 -5.934 -0.816 0.018  H051 A1B0L 37 
A1B0L H071 H6  H  0 0 N N N N N N -28.753 -68.898 14.449 -3.988 -0.231 1.495  H071 A1B0L 38 
A1B0L H141 H7  H  0 0 N N N N N N -31.139 -67.559 13.814 -1.595 3.653  -0.609 H141 A1B0L 39 
A1B0L H142 H8  H  0 0 N N N N N N -29.570 -66.795 13.387 -1.597 1.936  -1.079 H142 A1B0L 40 
A1B0L H191 H9  H  0 0 N N N N N N -30.839 -68.151 9.731  0.569  -1.166 -0.915 H191 A1B0L 41 
A1B0L H291 H10 H  0 0 N N N N N N -32.410 -67.637 11.331 0.410  2.839  -2.109 H291 A1B0L 42 
A1B0L H311 H11 H  0 0 N N N N N N -33.368 -66.034 9.835  2.227  1.418  -2.063 H311 A1B0L 43 
A1B0L H061 H12 H  0 0 N N N N N N -26.760 -71.669 14.898 -3.816 -1.824 -1.768 H061 A1B0L 44 
A1B0L H062 H13 H  0 0 N N N N N N -26.427 -70.165 15.440 -5.454 -1.997 -1.995 H062 A1B0L 45 
A1B0L H091 H15 H  0 0 N N N N N N -30.016 -71.433 13.843 -4.410 1.122  -1.074 H091 A1B0L 46 
A1B0L H282 H16 H  0 0 N N N N N N -29.692 -67.084 3.718  3.959  -4.608 -0.943 H282 A1B0L 47 
A1B0L H281 H17 H  0 0 N N N N N N -29.000 -67.937 4.927  5.585  -4.712 -0.535 H281 A1B0L 48 
A1B0L H1   H18 H  0 1 N N N N N N -28.015 -69.844 19.758 -6.829 -5.263 0.261  H1   A1B0L 49 
A1B0L H081 H19 H  0 0 N N N N N N -28.053 -69.833 12.456 -2.415 -0.888 -0.855 H081 A1B0L 50 
A1B0L H301 H20 H  0 0 N N N N N N -34.322 -66.819 12.436 1.930  4.656  -1.805 H301 A1B0L 51 
A1B0L H321 H21 H  0 0 N N N N N N -33.334 -63.843 10.455 3.614  3.341  -1.762 H321 A1B0L 52 
# 
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 
A1B0L C02  O01  SING N N 1  
A1B0L O03  C02  DOUB N N 2  
A1B0L C04  C02  SING N N 3  
A1B0L C05  C04  SING N N 4  
A1B0L N06  C05  SING N N 5  
A1B0L C07  C05  SING N N 6  
A1B0L O08  C07  SING N N 7  
A1B0L N09  C07  SING N N 8  
A1B0L S10  N09  SING N N 9  
A1B0L O11  S10  DOUB N N 10 
A1B0L O12  S10  DOUB N N 11 
A1B0L O13  S10  SING N N 12 
A1B0L C14  O13  SING N N 13 
A1B0L C15  C14  SING N N 14 
A1B0L C17  O16  SING N N 15 
A1B0L N18  C17  SING N N 16 
A1B0L N20  C19  DOUB Y N 17 
A1B0L C19  N18  SING Y N 18 
A1B0L C21  N18  SING Y N 19 
A1B0L C23  N22  DOUB Y N 20 
A1B0L N24  C23  SING Y N 21 
A1B0L CL25 C23  SING N N 22 
A1B0L N22  C21  SING Y N 23 
A1B0L C26  C21  DOUB Y N 24 
A1B0L C27  C26  SING Y N 25 
A1B0L N28  C27  SING N N 26 
A1B0L O16  C15  SING N N 27 
A1B0L C29  C15  SING N N 28 
A1B0L O30  C29  SING N N 29 
A1B0L C31  C29  SING N N 30 
A1B0L O32  C31  SING N N 31 
A1B0L C17  C31  SING N N 32 
A1B0L N20  C26  SING Y N 33 
A1B0L N24  C27  DOUB Y N 34 
A1B0L C15  H151 SING N N 35 
A1B0L C17  H171 SING N N 36 
A1B0L C04  H041 SING N N 37 
A1B0L C04  H042 SING N N 38 
A1B0L C05  H051 SING N N 39 
A1B0L C07  H071 SING N N 40 
A1B0L C14  H141 SING N N 41 
A1B0L C14  H142 SING N N 42 
A1B0L C19  H191 SING N N 43 
A1B0L C29  H291 SING N N 44 
A1B0L C31  H311 SING N N 45 
A1B0L N06  H061 SING N N 46 
A1B0L N06  H062 SING N N 47 
A1B0L N09  H091 SING N N 48 
A1B0L N28  H282 SING N N 49 
A1B0L N28  H281 SING N N 50 
A1B0L O01  H1   SING N N 51 
A1B0L O08  H081 SING N N 52 
A1B0L O30  H301 SING N N 53 
A1B0L O32  H321 SING N N 54 
# 
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 
A1B0L SMILES           ACDLabs              14.52   "O=C(O)CC(N)C(O)NS(=O)(=O)OCC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O"                                                                                                                    
A1B0L InChI            InChI                1.06    "InChI=1S/C14H20ClN7O9S/c15-14-19-10(17)7-11(20-14)22(3-18-7)13-9(26)8(25)5(31-13)2-30-32(28,29)21-12(27)4(16)1-6(23)24/h3-5,8-9,12-13,21,25-27H,1-2,16H2,(H,23,24)(H2,17,19,20)" 
A1B0L InChIKey         InChI                1.06    YOQULUZFJUCTJA-UHFFFAOYSA-N                                                                                                                                                       
A1B0L SMILES_CANONICAL CACTVS               3.385   "N[C@@H](CC(O)=O)[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23"                                                                                       
A1B0L SMILES           CACTVS               3.385   "N[CH](CC(O)=O)[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23"                                                                                                
A1B0L SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N[C@@H]([C@H](CC(=O)O)N)O)O)O)Cl)N"                                                                                       
A1B0L SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(C(CC(=O)O)N)O)O)O)Cl)N"                                                                                                                  
# 
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 
A1B0L "SYSTEMATIC NAME" ACDLabs              14.52   "9-(5-O-{[(1R,2R)-2-amino-3-carboxy-1-hydroxypropyl]sulfamoyl}-beta-D-lyxofuranosyl)-2-chloro-9H-purin-6-amine"                                                        
A1B0L "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S},4~{R})-3-azanyl-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanyl-butanoic 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 
A1B0L "Create component" 2025-03-12 RCSB 
A1B0L "Initial release"  2025-06-04 RCSB 
# 
