data_RYQ
# 
_chem_comp.id                                    RYQ 
_chem_comp.name                                  "9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-23 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        261.306 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RYQ 
_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        5SPF 
_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 
RYQ C16  C1  C 0 1 Y N N -45.765 -29.418 3.833  -1.202 -0.366 -0.513 C16  RYQ 1  
RYQ C17  C2  C 0 1 Y N N -43.148 -27.611 0.967  3.261  -1.103 -0.530 C17  RYQ 2  
RYQ C13  C3  C 0 1 Y N N -44.851 -29.621 5.891  -2.447 1.571  -0.578 C13  RYQ 3  
RYQ C10  C4  C 0 1 Y N N -47.110 -29.331 5.784  -3.280 -0.169 0.697  C10  RYQ 4  
RYQ C01  C5  C 0 1 N N N -45.377 -25.515 -1.440 2.917  2.367  1.339  C01  RYQ 5  
RYQ C02  C6  C 0 1 Y N N -44.651 -26.409 -0.460 2.904  1.065  0.580  C02  RYQ 6  
RYQ C04  C7  C 0 1 Y N N -44.408 -28.239 0.895  2.057  -0.547 -0.700 C04  RYQ 7  
RYQ C05  C8  C 0 1 N N N -44.844 -29.512 1.552  0.969  -1.193 -1.518 C05  RYQ 8  
RYQ C07  C9  C 0 1 Y N N -47.235 -29.175 2.239  -0.618 -2.428 0.007  C07  RYQ 9  
RYQ C09  C10 C 0 1 Y N N -47.016 -29.280 4.382  -2.162 -0.941 0.335  C09  RYQ 10 
RYQ N03  N1  N 0 1 Y N N -45.297 -27.522 0.032  1.900  0.612  -0.093 N03  RYQ 11 
RYQ N06  N2  N 0 1 Y N N -45.917 -29.350 2.503  -0.241 -1.326 -0.703 N06  RYQ 12 
RYQ N08  N3  N 0 1 Y N N -47.917 -29.129 3.385  -1.742 -2.198 0.619  N08  RYQ 13 
RYQ N11  N4  N 0 1 N N N -48.354 -29.183 6.478  -4.255 -0.685 1.531  N11  RYQ 14 
RYQ N12  N5  N 0 1 Y N N -46.018 -29.510 6.482  -3.378 1.068  0.222  N12  RYQ 15 
RYQ N14  N6  N 0 1 N N N -43.716 -29.826 6.716  -2.596 2.866  -1.047 N14  RYQ 16 
RYQ N15  N7  N 0 1 Y N N -44.653 -29.583 4.602  -1.380 0.879  -0.943 N15  RYQ 17 
RYQ S18  S1  S 0 1 Y N N -43.081 -26.246 0.086  4.215  -0.029 0.491  S18  RYQ 18 
RYQ H171 H1  H 0 0 N N N -42.319 -27.994 1.543  3.589  -2.046 -0.942 H171 RYQ 19 
RYQ H011 H2  H 0 0 N N N -46.384 -25.916 -1.626 2.578  2.195  2.360  H011 RYQ 20 
RYQ H012 H3  H 0 0 N N N -45.458 -24.501 -1.021 3.931  2.768  1.355  H012 RYQ 21 
RYQ H013 H4  H 0 0 N N N -44.817 -25.477 -2.386 2.253  3.079  0.850  H013 RYQ 22 
RYQ H052 H5  H 0 0 N N N -45.180 -30.207 0.768  0.754  -0.574 -2.389 H052 RYQ 23 
RYQ H051 H6  H 0 0 N N N -43.979 -29.942 2.078  1.298  -2.179 -1.846 H051 RYQ 24 
RYQ H071 H7  H 0 0 N N N -47.667 -29.086 1.253  -0.063 -3.354 0.057  H071 RYQ 25 
RYQ H111 H8  H 0 0 N N N -48.196 -29.242 7.464  -5.022 -0.143 1.774  H111 RYQ 26 
RYQ H112 H9  H 0 0 N N N -48.755 -28.294 6.258  -4.173 -1.589 1.872  H112 RYQ 27 
RYQ H142 H10 H 0 0 N N N -42.900 -29.913 6.145  -3.372 3.389  -0.789 H142 RYQ 28 
RYQ H141 H11 H 0 0 N N N -43.608 -29.047 7.334  -1.925 3.251  -1.632 H141 RYQ 29 
# 
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 
RYQ C01 C02  SING N N 1  
RYQ C02 N03  DOUB Y N 2  
RYQ C02 S18  SING Y N 3  
RYQ N03 C04  SING Y N 4  
RYQ S18 C17  SING Y N 5  
RYQ C04 C17  DOUB Y N 6  
RYQ C04 C05  SING N N 7  
RYQ C05 N06  SING N N 8  
RYQ C07 N06  SING Y N 9  
RYQ C07 N08  DOUB Y N 10 
RYQ N06 C16  SING Y N 11 
RYQ N08 C09  SING Y N 12 
RYQ C16 C09  DOUB Y N 13 
RYQ C16 N15  SING Y N 14 
RYQ C09 C10  SING Y N 15 
RYQ N15 C13  DOUB Y N 16 
RYQ C10 N11  SING N N 17 
RYQ C10 N12  DOUB Y N 18 
RYQ C13 N12  SING Y N 19 
RYQ C13 N14  SING N N 20 
RYQ C17 H171 SING N N 21 
RYQ C01 H011 SING N N 22 
RYQ C01 H012 SING N N 23 
RYQ C01 H013 SING N N 24 
RYQ C05 H052 SING N N 25 
RYQ C05 H051 SING N N 26 
RYQ C07 H071 SING N N 27 
RYQ N11 H111 SING N N 28 
RYQ N11 H112 SING N N 29 
RYQ N14 H142 SING N N 30 
RYQ N14 H141 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 
RYQ SMILES           ACDLabs              12.01 "Cc1nc(Cn2cnc3c(N)nc(N)nc23)cs1"                                                                         
RYQ InChI            InChI                1.06  "InChI=1S/C10H11N7S/c1-5-14-6(3-18-5)2-17-4-13-7-8(11)15-10(12)16-9(7)17/h3-4H,2H2,1H3,(H4,11,12,15,16)" 
RYQ InChIKey         InChI                1.06  INTFUQJSFGYBOV-UHFFFAOYSA-N                                                                              
RYQ SMILES_CANONICAL CACTVS               3.385 "Cc1scc(Cn2cnc3c(N)nc(N)nc23)n1"                                                                         
RYQ SMILES           CACTVS               3.385 "Cc1scc(Cn2cnc3c(N)nc(N)nc23)n1"                                                                         
RYQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(cs1)Cn2cnc3c2nc(nc3N)N"                                                                           
RYQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(cs1)Cn2cnc3c2nc(nc3N)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 
RYQ "SYSTEMATIC NAME" ACDLabs              12.01 "9-[(2-methyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine" 
RYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "9-[(2-methyl-1,3-thiazol-4-yl)methyl]purine-2,6-diamine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RYQ "Create component" 2022-06-23 RCSB 
RYQ "Initial release"  2022-07-13 RCSB 
# 
