data_0TL
# 
_chem_comp.id                                    0TL 
_chem_comp.name                                  "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N5 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-14 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        377.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0TL 
_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        7F06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
0TL C1  C1  C 0 1 Y N N 15.994 26.603 59.641 -4.709 -1.674 0.527  C1  0TL 1  
0TL C2  C2  C 0 1 Y N N 16.138 25.324 57.712 -5.127 0.571  0.194  C2  0TL 2  
0TL C3  C3  C 0 1 Y N N 17.584 26.969 57.901 -2.951 -0.128 -0.052 C3  0TL 3  
0TL C4  C4  C 0 1 Y N N 17.081 27.337 59.135 -3.350 -1.440 0.255  C4  0TL 4  
0TL C5  C5  C 0 1 Y N N 18.688 28.691 58.720 -1.211 -1.481 -0.100 C5  0TL 5  
0TL O5  O1  O 0 1 N N N 22.500 33.161 58.134 5.503  -1.268 -1.407 O5  0TL 6  
0TL C6  C6  C 0 1 N N R 19.470 27.883 56.465 -0.729 0.939  -0.624 C6  0TL 7  
0TL C7  C7  C 0 1 N N N 20.394 26.679 56.461 -1.184 1.550  -1.951 C7  0TL 8  
0TL O1  O2  O 0 1 N N N 21.128 26.631 57.676 -1.240 0.531  -2.950 O1  0TL 9  
0TL C10 C8  C 0 1 N N S 18.988 29.394 54.580 0.504  1.685  1.309  C10 0TL 10 
0TL C11 C9  C 0 1 N N R 18.694 28.002 55.143 -0.776 2.007  0.490  C11 0TL 11 
0TL C8  C10 C 0 1 N N R 20.254 29.829 55.326 1.460  1.209  0.187  C8  0TL 12 
0TL C9  C11 C 0 1 N N N 20.352 31.318 55.567 2.536  0.286  0.762  C9  0TL 13 
0TL N1  N1  N 0 1 N N N 15.396 26.882 60.800 -5.160 -2.946 0.836  N1  0TL 14 
0TL N2  N2  N 0 1 Y N N 15.528 25.583 58.880 -5.549 -0.646 0.488  N2  0TL 15 
0TL N3  N3  N 0 1 Y N N 17.160 25.953 57.134 -3.866 0.836  -0.074 N3  0TL 16 
0TL N4  N4  N 0 1 Y N N 17.783 28.425 59.637 -2.240 -2.216 0.208  N4  0TL 17 
0TL N5  N5  N 0 1 Y N N 18.619 27.833 57.649 -1.598 -0.186 -0.271 N5  0TL 18 
0TL O2  O3  O 0 1 N N N 20.239 29.107 56.580 0.627  0.490  -0.736 O2  0TL 19 
0TL O3  O4  O 0 1 N N N 21.356 31.613 56.558 3.474  -0.048 -0.263 O3  0TL 20 
0TL O4  O5  O 0 1 N N N 22.810 33.445 55.631 4.285  -2.296 0.550  O4  0TL 21 
0TL O6  O6  O 0 1 N N N 20.616 34.061 56.708 5.753  -0.298 1.024  O6  0TL 22 
0TL O7  O7  O 0 1 N N N 19.219 29.415 53.176 1.010  2.855  1.956  O7  0TL 23 
0TL O8  O8  O 0 1 N N N 19.136 27.010 54.233 -0.707 3.323  -0.063 O8  0TL 24 
0TL P1  P1  P 0 1 N N N 21.835 33.151 56.766 4.744  -1.006 -0.012 P1  0TL 25 
0TL H1  H1  H 0 1 N N N 15.742 24.483 57.161 -5.843 1.379  0.173  H1  0TL 26 
0TL H2  H2  H 0 1 N N N 19.405 29.494 58.800 -0.199 -1.845 -0.204 H2  0TL 27 
0TL H3  H3  H 0 1 N N N 23.425 33.353 58.035 6.280  -1.838 -1.331 H3  0TL 28 
0TL H4  H4  H 0 1 N N N 19.797 25.761 56.359 -2.172 1.993  -1.827 H4  0TL 29 
0TL H5  H5  H 0 1 N N N 21.093 26.758 55.615 -0.477 2.321  -2.257 H5  0TL 30 
0TL H6  H6  H 0 1 N N N 21.705 25.876 57.669 -1.523 0.847  -3.819 H6  0TL 31 
0TL H7  H7  H 0 1 N N N 18.163 30.071 54.847 0.318  0.889  2.031  H7  0TL 32 
0TL H8  H8  H 0 1 N N N 17.616 27.906 55.342 -1.669 1.889  1.104  H8  0TL 33 
0TL H9  H9  H 0 1 N N N 21.127 29.514 54.735 1.921  2.066  -0.306 H9  0TL 34 
0TL H10 H10 H 0 1 N N N 20.618 31.819 54.624 3.053  0.794  1.576  H10 0TL 35 
0TL H11 H11 H 0 1 N N N 19.379 31.691 55.918 2.070  -0.624 1.139  H11 0TL 36 
0TL H12 H12 H 0 1 N N N 14.636 26.249 60.944 -4.536 -3.688 0.865  H12 0TL 37 
0TL H13 H13 H 0 1 N N N 16.055 26.787 61.546 -6.100 -3.094 1.022  H13 0TL 38 
0TL H14 H14 H 0 1 N N N 20.694 34.648 55.965 6.094  0.555  0.720  H14 0TL 39 
0TL H15 H15 H 0 1 N N N 19.394 30.306 52.897 1.809  2.701  2.479  H15 0TL 40 
0TL H16 H16 H 0 1 N N N 18.951 26.149 54.588 -0.645 4.025  0.599  H16 0TL 41 
# 
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 
0TL O7  C10 SING N N 1  
0TL O8  C11 SING N N 2  
0TL C10 C11 SING N N 3  
0TL C10 C8  SING N N 4  
0TL C11 C6  SING N N 5  
0TL C8  C9  SING N N 6  
0TL C8  O2  SING N N 7  
0TL C9  O3  SING N N 8  
0TL O4  P1  DOUB N N 9  
0TL C7  C6  SING N N 10 
0TL C7  O1  SING N N 11 
0TL C6  O2  SING N N 12 
0TL C6  N5  SING N N 13 
0TL O3  P1  SING N N 14 
0TL O6  P1  SING N N 15 
0TL P1  O5  SING N N 16 
0TL N3  C2  DOUB Y N 17 
0TL N3  C3  SING Y N 18 
0TL N5  C3  SING Y N 19 
0TL N5  C5  SING Y N 20 
0TL C2  N2  SING Y N 21 
0TL C3  C4  DOUB Y N 22 
0TL C5  N4  DOUB Y N 23 
0TL N2  C1  DOUB Y N 24 
0TL C4  N4  SING Y N 25 
0TL C4  C1  SING Y N 26 
0TL C1  N1  SING N N 27 
0TL C2  H1  SING N N 28 
0TL C5  H2  SING N N 29 
0TL O5  H3  SING N N 30 
0TL C7  H4  SING N N 31 
0TL C7  H5  SING N N 32 
0TL O1  H6  SING N N 33 
0TL C10 H7  SING N N 34 
0TL C11 H8  SING N N 35 
0TL C8  H9  SING N N 36 
0TL C9  H10 SING N N 37 
0TL C9  H11 SING N N 38 
0TL N1  H12 SING N N 39 
0TL N1  H13 SING N N 40 
0TL O6  H14 SING N N 41 
0TL O7  H15 SING N N 42 
0TL O8  H16 SING N N 43 
# 
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 
0TL InChI            InChI                1.03  "InChI=1S/C11H16N5O8P/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-17)8(19)7(18)5(24-11)1-23-25(20,21)22/h3-5,7-8,17-19H,1-2H2,(H2,12,13,14)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1" 
0TL InChIKey         InChI                1.03  PUGLBCLMBSWMMC-IOSLPCCCSA-N                                                                                                                                           
0TL SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2n(cnc12)[C@]3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O"                                                                                                      
0TL SMILES           CACTVS               3.385 "Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O"                                                                                                           
0TL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CO)N"                                                                                                 
0TL SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3(C(C(C(O3)COP(=O)(O)O)O)O)CO)N"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           0TL 
_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~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0TL "Create component" 2021-06-14 PDBJ 
0TL "Initial release"  2022-09-28 RCSB 
# 
