data_R1Y
# 
_chem_comp.id                                    R1Y 
_chem_comp.name                                  1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2022-06-15 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        243.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R1Y 
_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        8DB9 
_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.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 
R1Y C01 C1  C 0 1 Y N N -27.861 -33.008 6.370 1.502  1.098  1.530  C01 R1Y 1  
R1Y C03 C2  C 0 1 Y N N -29.003 -34.761 5.867 2.705  -0.023 0.121  C03 R1Y 2  
R1Y C06 C3  C 0 1 N N R -25.621 -33.847 5.988 -0.804 0.609  0.655  C06 R1Y 3  
R1Y C07 C4  C 0 1 N N R -24.677 -35.084 6.284 -1.315 1.110  -0.720 C07 R1Y 4  
R1Y C08 C5  C 0 1 N N S -23.857 -35.190 5.288 -2.758 0.551  -0.752 C08 R1Y 5  
R1Y C09 C6  C 0 1 N N R -24.414 -34.193 4.053 -2.740 -0.601 0.271  C09 R1Y 6  
R1Y C11 C7  C 0 1 N N N -24.988 -35.039 2.860 -3.135 -1.911 -0.413 C11 R1Y 7  
R1Y C15 C8  C 0 1 N N N -30.254 -35.671 5.648 3.895  -0.599 -0.546 C15 R1Y 8  
R1Y N02 N1  N 0 1 Y N N -29.067 -33.472 6.274 2.722  0.769  1.203  N02 R1Y 9  
R1Y N04 N2  N 0 1 Y N N -27.761 -35.070 5.713 1.455  -0.206 -0.247 N04 R1Y 10 
R1Y N05 N3  N 0 1 Y N N -27.052 -33.972 6.027 0.658  0.513  0.659  N05 R1Y 11 
R1Y N16 N4  N 0 1 N N N -31.209 -35.228 5.004 3.750  -1.357 -1.595 N16 R1Y 12 
R1Y N17 N5  N 0 1 N N N -30.312 -37.052 6.231 5.155  -0.333 -0.057 N17 R1Y 13 
R1Y O10 O1  O 0 1 N N N -25.440 -33.487 4.489 -1.399 -0.700 0.780  O10 R1Y 14 
R1Y O12 O2  O 0 1 N N N -25.934 -34.206 2.233 -3.213 -2.953 0.562  O12 R1Y 15 
R1Y O13 O3  O 0 1 N N N -22.514 -34.802 5.671 -3.693 1.557  -0.357 O13 R1Y 16 
R1Y O14 O4  O 0 1 N N N -24.040 -34.724 7.471 -1.319 2.538  -0.773 O14 R1Y 17 
R1Y H1  H1  H 0 1 N N N -27.579 -32.011 6.676 1.218  1.727  2.360  H1  R1Y 18 
R1Y H2  H2  H 0 1 N N N -25.290 -32.997 6.603 -1.146 1.267  1.454  H2  R1Y 19 
R1Y H3  H3  H 0 1 N N N -25.303 -35.978 6.422 -0.718 0.694  -1.531 H3  R1Y 20 
R1Y H4  H4  H 0 1 N N N -23.839 -36.212 4.882 -3.000 0.176  -1.747 H4  R1Y 21 
R1Y H5  H5  H 0 1 N N N -23.574 -33.577 3.700 -3.431 -0.383 1.086  H5  R1Y 22 
R1Y H6  H6  H 0 1 N N N -25.469 -35.955 3.234 -4.105 -1.791 -0.895 H6  R1Y 23 
R1Y H7  H7  H 0 1 N N N -24.185 -35.307 2.157 -2.387 -2.170 -1.162 H7  R1Y 24 
R1Y H8  H8  H 0 1 N N N -31.958 -35.887 4.944 4.529  -1.734 -2.033 H8  R1Y 25 
R1Y H9  H9  H 0 1 N N N -29.544 -37.401 6.768 5.263  0.231  0.724  H9  R1Y 26 
R1Y H10 H10 H 0 1 N N N -31.119 -37.624 6.083 5.935  -0.711 -0.495 H10 R1Y 27 
R1Y H11 H11 H 0 1 N N N -26.321 -34.664 1.496 -3.459 -3.815 0.198  H11 R1Y 28 
R1Y H12 H12 H 0 1 N N N -22.207 -35.369 6.368 -3.704 2.332  -0.934 H12 R1Y 29 
R1Y H13 H13 H 0 1 N N N -24.682 -34.660 8.168 -1.632 2.899  -1.614 H13 R1Y 30 
# 
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 
R1Y O12 C11 SING N N 1  
R1Y C11 C09 SING N N 2  
R1Y C09 O10 SING N N 3  
R1Y C09 C08 SING N N 4  
R1Y O10 C06 SING N N 5  
R1Y N16 C15 DOUB N N 6  
R1Y C08 O13 SING N N 7  
R1Y C08 C07 SING N N 8  
R1Y C15 C03 SING N N 9  
R1Y C15 N17 SING N N 10 
R1Y N04 C03 DOUB Y N 11 
R1Y N04 N05 SING Y N 12 
R1Y C03 N02 SING Y N 13 
R1Y C06 N05 SING N N 14 
R1Y C06 C07 SING N N 15 
R1Y N05 C01 SING Y N 16 
R1Y N02 C01 DOUB Y N 17 
R1Y C07 O14 SING N N 18 
R1Y C01 H1  SING N N 19 
R1Y C06 H2  SING N N 20 
R1Y C07 H3  SING N N 21 
R1Y C08 H4  SING N N 22 
R1Y C09 H5  SING N N 23 
R1Y C11 H6  SING N N 24 
R1Y C11 H7  SING N N 25 
R1Y N16 H8  SING N N 26 
R1Y N17 H9  SING N N 27 
R1Y N17 H10 SING N N 28 
R1Y O12 H11 SING N N 29 
R1Y O13 H12 SING N N 30 
R1Y O14 H13 SING N N 31 
# 
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 
R1Y SMILES           ACDLabs              12.01 "N=C(N)c1ncn(n1)C1OC(CO)C(O)C1O"                                                                                   
R1Y InChI            InChI                1.03  "InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1" 
R1Y InChIKey         InChI                1.03  NHKZSTHOYNWEEZ-AFCXAGJDSA-N                                                                                        
R1Y SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O"                                                                 
R1Y SMILES           CACTVS               3.385 "NC(=N)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]2O"                                                                       
R1Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)/N"                                                         
R1Y SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(nn1C2C(C(C(O2)CO)O)O)C(=N)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 
R1Y "SYSTEMATIC NAME" ACDLabs              12.01 1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide                                                      
R1Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R1Y "Create component" 2022-06-15 RCSB 
R1Y "Initial release"  2022-09-07 RCSB 
# 
