data_JG6
# 
_chem_comp.id                                    JG6 
_chem_comp.name                                  "{3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N6 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-07 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        386.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JG6 
_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        8TPY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
JG6 C10  C1  C 0 1 N N R N N N -26.960 38.694 22.461 1.363  -1.406 1.148  C10  JG6 1  
JG6 C15  C2  C 0 1 Y N N N N N -26.639 38.353 25.916 3.416  0.671  -1.027 C15  JG6 2  
JG6 C22  C3  C 0 1 N N N N N N -28.326 38.700 21.745 1.148  -2.879 0.708  C22  JG6 3  
JG6 C24  C4  C 0 1 N N N N N N -28.673 37.863 19.570 -1.010 -4.039 0.137  C24  JG6 4  
JG6 C05  C5  C 0 1 N N N N N N -27.713 33.116 21.278 -3.975 0.371  -0.440 C05  JG6 5  
JG6 C06  C6  C 0 1 N N N N N N -27.780 34.351 20.357 -2.664 0.107  0.302  C06  JG6 6  
JG6 C07  C7  C 0 1 N N N N N N -26.739 35.348 20.995 -2.036 -1.158 -0.222 C07  JG6 7  
JG6 C09  C8  C 0 1 N N N N N N -26.128 37.592 21.743 -0.095 -0.928 1.355  C09  JG6 8  
JG6 C12  C9  C 0 1 Y N N N N N -28.041 37.693 24.426 1.615  -0.522 -1.203 C12  JG6 9  
JG6 C14  C10 C 0 1 Y N N N N N -26.203 38.807 24.701 3.164  0.113  0.231  C14  JG6 10 
JG6 C16  C11 C 0 1 N N N N N N -25.831 38.670 27.185 4.549  1.503  -1.184 C16  JG6 11 
JG6 C18  C12 C 0 1 N N N N N N -24.184 39.908 25.794 5.040  1.149  1.092  C18  JG6 12 
JG6 C23  C13 C 0 1 N N S N N N -28.424 37.555 21.043 -0.146 -2.804 -0.129 C23  JG6 13 
JG6 N08  N1  N 0 1 N N N N N N -27.033 36.771 21.258 -0.865 -1.591 0.288  N08  JG6 14 
JG6 N11  N2  N 0 1 Y N N N N N -27.071 38.398 23.797 2.025  -0.633 0.094  N11  JG6 15 
JG6 N13  N3  N 0 1 Y N N N N N -27.774 37.673 25.718 2.437  0.242  -1.861 N13  JG6 16 
JG6 N17  N4  N 0 1 N N N N N N -24.629 39.439 27.076 5.338  1.722  -0.109 N17  JG6 17 
JG6 N19  N5  N 0 1 N N N N N N -22.940 40.702 25.696 5.860  1.389  2.166  N19  JG6 18 
JG6 N20  N6  N 0 1 N N N N N N -24.950 39.609 24.583 3.991  0.375  1.250  N20  JG6 19 
JG6 O01  O1  O 0 1 N N N N N N -30.468 33.197 21.917 -4.897 1.802  1.661  O01  JG6 20 
JG6 O03  O2  O 0 1 N N N N N N -29.698 31.939 19.861 -3.787 3.156  -0.157 O03  JG6 21 
JG6 O04  O3  O 0 1 N N N N N N -29.304 31.019 22.151 -6.176 2.111  -0.493 O04  JG6 22 
JG6 O21  O4  O 0 1 N N N N N N -26.211 38.274 28.247 4.807  2.010  -2.262 O21  JG6 23 
JG6 O25  O5  O 0 1 N N N N N N -27.598 37.539 18.729 -2.148 -4.019 -0.726 O25  JG6 24 
JG6 O26  O6  O 0 1 N N N N N N -25.613 34.979 21.252 -2.583 -1.788 -1.102 O26  JG6 25 
JG6 P02  P1  P 0 1 N N N N N N -29.386 32.268 21.322 -4.735 1.903  0.193  P02  JG6 26 
JG6 H101 H1  H 0 0 N N N N N N -26.470 39.666 22.304 1.927  -1.355 2.080  H101 JG6 27 
JG6 H222 H2  H 0 0 N N N N N N -29.137 38.756 22.486 1.983  -3.224 0.098  H222 JG6 28 
JG6 H221 H3  H 0 0 N N N N N N -28.389 39.563 21.066 1.013  -3.524 1.576  H221 JG6 29 
JG6 H241 H4  H 0 0 N N N N N N -29.554 37.292 19.241 -0.425 -4.939 -0.053 H241 JG6 30 
JG6 H242 H5  H 0 0 N N N N N N -28.877 38.939 19.472 -1.341 -4.033 1.176  H242 JG6 31 
JG6 H051 H6  H 0 0 N N N N N N -27.437 33.433 22.295 -3.774 0.479  -1.506 H051 JG6 32 
JG6 H052 H7  H 0 0 N N N N N N -26.958 32.414 20.894 -4.657 -0.465 -0.282 H052 JG6 33 
JG6 H061 H8  H 0 0 N N N N N N -27.493 34.089 19.328 -1.982 0.943  0.144  H061 JG6 34 
JG6 H062 H9  H 0 0 N N N N N N -28.790 34.786 20.356 -2.865 -0.001 1.368  H062 JG6 35 
JG6 H091 H10 H 0 0 N N N N N N -25.471 37.072 22.456 -0.461 -1.237 2.335  H091 JG6 36 
JG6 H092 H11 H 0 0 N N N N N N -25.521 38.026 20.935 -0.158 0.156  1.251  H092 JG6 37 
JG6 H121 H12 H 0 0 N N N N N N -28.890 37.226 23.950 0.741  -0.999 -1.621 H121 JG6 38 
JG6 H231 H13 H 0 0 N N N N N N -29.236 36.916 21.419 0.101  -2.746 -1.189 H231 JG6 39 
JG6 H171 H14 H 0 0 N N N N N N -24.097 39.651 27.896 6.121  2.288  -0.192 H171 JG6 40 
JG6 H192 H15 H 0 0 N N N N N N -22.626 41.032 24.806 6.638  1.959  2.064  H192 JG6 41 
JG6 H191 H16 H 0 0 N N N N N N -22.413 40.909 26.520 5.661  0.989  3.027  H191 JG6 42 
JG6 H1   H17 H 0 1 N N N N N N -30.502 32.374 19.603 -3.637 3.283  -1.104 H1   JG6 43 
JG6 H2   H18 H 0 1 N N N N N N -29.933 31.068 22.861 -6.639 2.908  -0.201 H2   JG6 44 
JG6 H251 H19 H 0 0 N N N N N N -27.821 37.756 17.831 -2.741 -4.774 -0.612 H251 JG6 45 
# 
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 
JG6 P02 O01  DOUB N N 1  
JG6 O03 P02  SING N N 2  
JG6 O04 P02  SING N N 3  
JG6 C05 P02  SING N N 4  
JG6 C06 C05  SING N N 5  
JG6 C07 C06  SING N N 6  
JG6 C09 N08  SING N N 7  
JG6 C10 C09  SING N N 8  
JG6 N13 C12  DOUB Y N 9  
JG6 C12 N11  SING Y N 10 
JG6 C14 N11  SING Y N 11 
JG6 C15 C14  DOUB Y N 12 
JG6 C16 C15  SING N N 13 
JG6 C18 N17  SING N N 14 
JG6 N19 C18  SING N N 15 
JG6 N20 C18  DOUB N N 16 
JG6 N17 C16  SING N N 17 
JG6 O21 C16  DOUB N N 18 
JG6 N11 C10  SING N N 19 
JG6 C22 C10  SING N N 20 
JG6 C23 C22  SING N N 21 
JG6 C24 C23  SING N N 22 
JG6 O25 C24  SING N N 23 
JG6 N08 C07  SING N N 24 
JG6 O26 C07  DOUB N N 25 
JG6 N08 C23  SING N N 26 
JG6 N13 C15  SING Y N 27 
JG6 C14 N20  SING N N 28 
JG6 C10 H101 SING N N 29 
JG6 C22 H222 SING N N 30 
JG6 C22 H221 SING N N 31 
JG6 C24 H241 SING N N 32 
JG6 C24 H242 SING N N 33 
JG6 C05 H051 SING N N 34 
JG6 C05 H052 SING N N 35 
JG6 C06 H061 SING N N 36 
JG6 C06 H062 SING N N 37 
JG6 C09 H091 SING N N 38 
JG6 C09 H092 SING N N 39 
JG6 C12 H121 SING N N 40 
JG6 C23 H231 SING N N 41 
JG6 N17 H171 SING N N 42 
JG6 N19 H192 SING N N 43 
JG6 N19 H191 SING N N 44 
JG6 O03 H1   SING N N 45 
JG6 O04 H2   SING N N 46 
JG6 O25 H251 SING N N 47 
# 
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 
JG6 SMILES           ACDLabs              12.01 "O=C(CCP(=O)(O)O)N1CC(CC1CO)n1cnc2c1N=C(N)NC2=O"                                                                                                               
JG6 InChI            InChI                1.06  "InChI=1S/C13H19N6O6P/c14-13-16-11-10(12(22)17-13)15-6-19(11)7-3-8(5-20)18(4-7)9(21)1-2-26(23,24)25/h6-8,20H,1-5H2,(H2,23,24,25)(H3,14,16,17,22)/t7-,8+/m1/s1" 
JG6 InChIKey         InChI                1.06  BDQWSUFOTXTHGI-SFYZADRCSA-N                                                                                                                                    
JG6 SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@@H](CO)N(C3)C(=O)CC[P](O)(O)=O"                                                                                               
JG6 SMILES           CACTVS               3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](CO)N(C3)C(=O)CC[P](O)(O)=O"                                                                                                   
JG6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1[C@@H]3C[C@H](N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)N"                                                                                                  
JG6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)CO)N=C(NC2=O)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 
JG6 "SYSTEMATIC NAME" ACDLabs              12.01 "{3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid"                    
JG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[3-[(2~{S},4~{R})-4-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxidanylidene-propyl]phosphonic 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 
JG6 "Create component" 2023-08-07 RCSB 
JG6 "Initial release"  2024-05-08 RCSB 
# 
