data_YGF
# 
_chem_comp.id                                    YGF 
_chem_comp.name                                  "(3aS,4R,7R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-04 
_chem_comp.pdbx_modified_date                    2025-05-02 
_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                        256.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YGF 
_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        8V68 
_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 
YGF C01 C1  C 0 1 N N N N N N -50.050 17.738 9.979  0.626  -2.318 -1.308 C01 YGF 1  
YGF C02 C2  C 0 1 N N N N N N -48.679 17.334 9.334  -0.670 -1.533 -1.639 C02 YGF 2  
YGF C04 C3  C 0 1 N N N N N N -48.229 15.066 8.254  -1.225 0.946  -1.239 C04 YGF 3  
YGF C06 C4  C 0 1 N N R N N N -49.874 14.031 6.767  -1.298 0.806  1.148  C06 YGF 4  
YGF C07 C5  C 0 1 N N S N N N -50.810 15.308 6.875  0.169  0.393  1.231  C07 YGF 5  
YGF C08 C6  C 0 1 N N S N N N -50.297 16.462 7.824  0.617  -0.258 -0.080 C08 YGF 6  
YGF C09 C7  C 0 1 N N N N N N -51.138 16.986 9.109  1.024  -1.722 0.074  C09 YGF 7  
YGF C13 C8  C 0 1 N N N N N N -50.407 17.173 5.507  1.867  1.615  0.361  C13 YGF 8  
YGF C16 C9  C 0 1 N N N N N N -50.667 12.794 7.330  -2.173 -0.445 1.243  C16 YGF 9  
YGF N03 N1  N 0 1 N N N N N N -49.021 16.233 8.463  -0.491 -0.208 -1.047 N03 YGF 10 
YGF N05 N2  N 0 1 N N N N N N -48.579 14.079 7.483  -1.605 1.508  -0.103 N05 YGF 11 
YGF N12 N3  N 0 1 N N N N N N -50.070 17.550 6.859  1.735  0.577  -0.526 N12 YGF 12 
YGF N14 N4  N 0 1 N N N N N N -50.883 15.871 5.514  1.029  1.579  1.349  N14 YGF 13 
YGF N15 N5  N 0 1 N N N N N N -50.308 17.996 4.377  2.806  2.608  0.213  N15 YGF 14 
YGF N18 N6  N 0 1 N N N N N N -46.985 15.065 8.954  -1.528 1.457  -2.479 N18 YGF 15 
YGF O10 O1  O 0 1 N N N N N N -52.178 17.803 8.649  2.431  -1.839 0.295  O10 YGF 16 
YGF O11 O2  O 0 1 N N N N N N -51.655 15.870 9.773  0.290  -2.347 1.129  O11 YGF 17 
YGF O17 O3  O 0 1 N N N N N N -51.037 12.997 8.679  -3.549 -0.062 1.283  O17 YGF 18 
YGF H1  H1  H 0 1 N N N N N N -50.197 18.827 9.928  0.425  -3.386 -1.227 H1  YGF 19 
YGF H2  H2  H 0 1 N N N N N N -50.097 17.410 11.028 1.399  -2.125 -2.052 H2  YGF 20 
YGF H3  H3  H 0 1 N N N N N N -47.962 17.016 10.105 -0.795 -1.450 -2.719 H3  YGF 21 
YGF H4  H4  H 0 1 N N N N N N -48.254 18.171 8.760  -1.534 -2.030 -1.198 H4  YGF 22 
YGF H5  H5  H 0 1 N N N N N N -49.683 13.849 5.699  -1.529 1.464  1.986  H5  YGF 23 
YGF H6  H6  H 0 1 N N N N N N -51.808 14.989 7.210  0.324  -0.289 2.067  H6  YGF 24 
YGF H7  H7  H 0 1 N N N N N N -51.575 12.645 6.727  -1.997 -1.078 0.373  H7  YGF 25 
YGF H8  H8  H 0 1 N N N N N N -50.031 11.899 7.263  -1.923 -0.996 2.149  H8  YGF 26 
YGF H9  H9  H 0 1 N N N N N N -49.720 18.452 7.112  2.284  0.423  -1.310 H9  YGF 27 
YGF H10 H10 H 0 1 N N N N N N -50.594 17.653 3.482  2.862  3.323  0.866  H10 YGF 28 
YGF H11 H11 H 0 1 N N N N N N -49.951 18.926 4.465  3.413  2.593  -0.543 H11 YGF 29 
YGF H12 H12 H 0 1 N N N N N N -46.358 14.292 8.858  -1.222 1.002  -3.279 H12 YGF 30 
YGF H13 H13 H 0 1 N N N N N N -46.741 15.837 9.541  -2.047 2.272  -2.554 H13 YGF 31 
YGF H14 H14 H 0 1 N N N N N N -52.683 18.120 9.389  2.738  -2.750 0.399  H14 YGF 32 
YGF H15 H15 H 0 1 N N N N N N -52.152 16.154 10.531 0.514  -3.278 1.265  H15 YGF 33 
YGF H16 H16 H 0 1 N N N N N N -51.513 12.238 8.995  -4.163 -0.807 1.343  H16 YGF 34 
# 
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 
YGF N15 C13 SING N N 1  
YGF C13 N14 DOUB N N 2  
YGF C13 N12 SING N N 3  
YGF N14 C07 SING N N 4  
YGF C06 C07 SING N N 5  
YGF C06 C16 SING N N 6  
YGF C06 N05 SING N N 7  
YGF N12 C08 SING N N 8  
YGF C07 C08 SING N N 9  
YGF C16 O17 SING N N 10 
YGF N05 C04 DOUB N N 11 
YGF C08 N03 SING N N 12 
YGF C08 C09 SING N N 13 
YGF C04 N03 SING N N 14 
YGF C04 N18 SING N N 15 
YGF N03 C02 SING N N 16 
YGF O10 C09 SING N N 17 
YGF C09 O11 SING N N 18 
YGF C09 C01 SING N N 19 
YGF C02 C01 SING N N 20 
YGF C01 H1  SING N N 21 
YGF C01 H2  SING N N 22 
YGF C02 H3  SING N N 23 
YGF C02 H4  SING N N 24 
YGF C06 H5  SING N N 25 
YGF C07 H6  SING N N 26 
YGF C16 H7  SING N N 27 
YGF C16 H8  SING N N 28 
YGF N12 H9  SING N N 29 
YGF N15 H10 SING N N 30 
YGF N15 H11 SING N N 31 
YGF N18 H12 SING N N 32 
YGF N18 H13 SING N N 33 
YGF O10 H14 SING N N 34 
YGF O11 H15 SING N N 35 
YGF O17 H16 SING N N 36 
# 
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 
YGF SMILES           ACDLabs              12.01 "NC1=NC(CO)C2N=C(N)NC22N1CCC2(O)O"                                                                                                  
YGF InChI            InChI                1.06  "InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1" 
YGF InChIKey         InChI                1.06  VRRIYZJUSNMZMP-PJPYAQQDSA-N                                                                                                         
YGF SMILES_CANONICAL CACTVS               3.385 "NC1=N[C@H]2[C@H](CO)N=C(N)N3CCC(O)(O)[C@]23N1"                                                                                     
YGF SMILES           CACTVS               3.385 "NC1=N[CH]2[CH](CO)N=C(N)N3CCC(O)(O)[C]23N1"                                                                                        
YGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)N"                                                                                   
YGF SMILES           "OpenEye OEToolkits" 2.0.7 "C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)CO)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 
YGF "SYSTEMATIC NAME" ACDLabs              12.01 "(3aS,4R,7R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol"                   
YGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{a}~{S},4~{R},10~{a}~{S})-2,6-bis(azanyl)-4-(hydroxymethyl)-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purine-10,10-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 
YGF "Create component" 2023-12-04 RCSB 
YGF "Initial release"  2025-05-07 RCSB 
# 
