data_A1L67
# 
_chem_comp.id                                    A1L67 
_chem_comp.name                                  "(2~{R},3~{R},4~{R})-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylidene-oxolane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-25 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        279.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L67 
_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        9KPV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L67 C10 C1  C 0 1 N N R N N N -64.671 31.274 115.325 -1.284 0.645  0.347  C10 A1L67 1  
A1L67 C11 C2  C 0 1 N N R N N N -65.558 30.852 114.173 -1.760 0.658  -1.131 C11 A1L67 2  
A1L67 C12 C3  C 0 1 N N R N N N -65.672 29.351 114.222 -2.439 -0.731 -1.234 C12 A1L67 3  
A1L67 C13 C4  C 0 1 N N N N N N -65.472 32.241 116.260 -1.178 2.069  0.895  C13 A1L67 4  
A1L67 C14 C5  C 0 1 N N N N N N -64.493 28.912 115.054 -2.714 -1.114 0.208  C14 A1L67 5  
A1L67 C15 C6  C 0 1 Y N N N N N -63.156 33.093 114.064 1.195  0.337  -0.058 C15 A1L67 6  
A1L67 C16 C7  C 0 1 Y N N N N N -62.183 31.399 115.110 0.212  -1.220 1.154  C16 A1L67 7  
A1L67 C17 C8  C 0 1 Y N N N N N -61.608 32.874 113.579 2.131  -0.639 0.327  C17 A1L67 8  
A1L67 C18 C9  C 0 1 N N N N N N -63.746 27.803 114.941 -3.232 -2.255 0.613  C18 A1L67 9  
A1L67 C19 C10 C 0 1 Y N N N N N -61.252 33.902 112.751 3.463  -0.483 -0.091 C19 A1L67 10 
A1L67 C20 C11 C 0 1 Y N N N N N -63.134 35.141 112.708 2.860  1.466  -1.171 C20 A1L67 11 
A1L67 N05 N1  N 0 1 Y N N N N N -63.405 31.898 114.949 -0.005 -0.057 0.477  N05 A1L67 12 
A1L67 N06 N2  N 0 1 Y N N N N N -61.175 31.607 114.281 1.465  -1.560 1.065  N06 A1L67 13 
A1L67 N07 N3  N 0 1 Y N N N N N -63.716 34.257 113.525 1.600  1.361  -0.803 N07 A1L67 14 
A1L67 N08 N4  N 0 1 Y N N N N N -61.939 34.901 112.376 3.774  0.577  -0.830 N08 A1L67 15 
A1L67 N09 N5  N 0 1 N N N N N N -59.893 33.814 112.258 4.428  -1.411 0.259  N09 A1L67 16 
A1L67 O01 O1  O 0 1 N N N N N N -64.359 30.033 116.026 -2.337 -0.083 1.014  O01 A1L67 17 
A1L67 O02 O2  O 0 1 N N N N N N -66.857 31.436 114.335 -2.700 1.710  -1.359 O02 A1L67 18 
A1L67 O03 O3  O 0 1 N N N N N N -65.668 28.692 112.950 -1.557 -1.676 -1.843 O03 A1L67 19 
A1L67 O04 O4  O 0 1 N N N N N N -64.654 32.641 117.340 -0.743 2.024  2.256  O04 A1L67 20 
A1L67 H1  H1  H 0 1 N N N N N N -65.104 31.162 113.220 -0.915 0.734  -1.815 H1  A1L67 21 
A1L67 H2  H2  H 0 1 N N N N N N -66.593 29.091 114.764 -3.371 -0.660 -1.794 H2  A1L67 22 
A1L67 H3  H3  H 0 1 N N N N N N -65.784 33.128 115.689 -0.458 2.634  0.302  H3  A1L67 23 
A1L67 H4  H4  H 0 1 N N N N N N -66.362 31.723 116.647 -2.153 2.553  0.841  H4  A1L67 24 
A1L67 H5  H5  H 0 1 N N N N N N -62.002 30.782 115.977 -0.545 -1.778 1.686  H5  A1L67 25 
A1L67 H7  H7  H 0 1 N N N N N N -62.919 27.638 115.615 -3.500 -3.013 -0.108 H7  A1L67 26 
A1L67 H8  H8  H 0 1 N N N N N N -63.972 27.075 114.176 -3.390 -2.433 1.667  H8  A1L67 27 
A1L67 H9  H9  H 0 1 N N N N N N -63.658 36.015 112.350 3.155  2.311  -1.776 H9  A1L67 28 
A1L67 H11 H11 H 0 1 N N N N N N -59.701 34.598 111.668 4.188  -2.180 0.798  H11 A1L67 29 
A1L67 H12 H12 H 0 1 N N N N N N -59.258 33.815 113.030 5.344  -1.292 -0.036 H12 A1L67 30 
A1L67 H13 H13 H 0 1 N N N N N N -66.785 32.383 114.304 -3.105 1.691  -2.237 H13 A1L67 31 
A1L67 H14 H14 H 0 1 N N N N N N -65.743 27.754 113.079 -1.932 -2.563 -1.933 H14 A1L67 32 
A1L67 H15 H15 H 0 1 N N N N N N -65.141 33.228 117.907 -0.653 2.894  2.668  H15 A1L67 33 
# 
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 
A1L67 N09 C19 SING N N 1  
A1L67 N08 C20 DOUB Y N 2  
A1L67 N08 C19 SING Y N 3  
A1L67 C20 N07 SING Y N 4  
A1L67 C19 C17 DOUB Y N 5  
A1L67 O03 C12 SING N N 6  
A1L67 N07 C15 DOUB Y N 7  
A1L67 C17 C15 SING Y N 8  
A1L67 C17 N06 SING Y N 9  
A1L67 C15 N05 SING Y N 10 
A1L67 C11 C12 SING N N 11 
A1L67 C11 O02 SING N N 12 
A1L67 C11 C10 SING N N 13 
A1L67 C12 C14 SING N N 14 
A1L67 N06 C16 DOUB Y N 15 
A1L67 C18 C14 DOUB N N 16 
A1L67 N05 C16 SING Y N 17 
A1L67 N05 C10 SING N N 18 
A1L67 C14 O01 SING N N 19 
A1L67 C10 O01 SING N N 20 
A1L67 C10 C13 SING N N 21 
A1L67 C13 O04 SING N N 22 
A1L67 C11 H1  SING N N 23 
A1L67 C12 H2  SING N N 24 
A1L67 C13 H3  SING N N 25 
A1L67 C13 H4  SING N N 26 
A1L67 C16 H5  SING N N 27 
A1L67 C18 H7  SING N N 28 
A1L67 C18 H8  SING N N 29 
A1L67 C20 H9  SING N N 30 
A1L67 N09 H11 SING N N 31 
A1L67 N09 H12 SING N N 32 
A1L67 O02 H13 SING N N 33 
A1L67 O03 H14 SING N N 34 
A1L67 O04 H15 SING N N 35 
# 
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 
A1L67 InChI            InChI                1.06  "InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8+,11+/m0/s1" 
A1L67 InChIKey         InChI                1.06  UZSSGAOAYPICBZ-VAOFZXAKSA-N                                                                                                           
A1L67 SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@]3(CO)OC(=C)[C@H](O)[C@H]3O"                                                                                      
A1L67 SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[C]3(CO)OC(=C)[CH](O)[CH]3O"                                                                                         
A1L67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=C1[C@@H]([C@H]([C@](O1)(CO)n2cnc3c2ncnc3N)O)O"                                                                                     
A1L67 SMILES           "OpenEye OEToolkits" 2.0.7 "C=C1C(C(C(O1)(CO)n2cnc3c2ncnc3N)O)O"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L67 
_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~{R},3~{R},4~{R})-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylidene-oxolane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L67 "Create component" 2024-12-25 PDBJ 
A1L67 "Initial release"  2025-12-24 RCSB 
# 
