data_RXX
# 
_chem_comp.id                                    RXX 
_chem_comp.name                                  "9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N7 O 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                        327.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RXX 
_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        5SP6 
_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 
RXX C18  C1  C 0 1 Y N N -44.797 -29.560 5.819  2.498  1.748  1.082  C18  RXX 1  
RXX C15  C2  C 0 1 Y N N -47.054 -29.299 5.690  3.704  1.072  -0.772 C15  RXX 2  
RXX C14  C3  C 0 1 Y N N -46.953 -29.135 4.295  3.131  -0.206 -0.652 C14  RXX 3  
RXX C12  C4  C 0 1 Y N N -47.130 -28.838 2.156  2.479  -2.270 -0.800 C12  RXX 4  
RXX C10  C5  C 0 1 N N N -44.762 -29.019 1.433  0.872  -2.441 1.140  C10  RXX 5  
RXX C01  C6  C 0 1 N N N -44.091 -35.496 -4.238 -3.227 4.026  -0.276 C01  RXX 6  
RXX C02  C7  C 0 1 Y N N -44.686 -34.864 -2.988 -3.394 2.529  -0.335 C02  RXX 7  
RXX C03  C8  C 0 1 Y N N -45.321 -35.502 -1.932 -4.509 1.878  -0.723 C03  RXX 8  
RXX C04  C9  C 0 1 Y N N -45.681 -34.515 -1.024 -4.237 0.500  -0.629 C04  RXX 9  
RXX C05  C10 C 0 1 Y N N -45.255 -33.298 -1.556 -2.954 0.383  -0.183 C05  RXX 10 
RXX C07  C11 C 0 1 Y N N -45.318 -31.861 -1.071 -2.238 -0.877 0.065  C07  RXX 11 
RXX C09  C12 C 0 1 Y N N -45.090 -29.942 0.240  -0.533 -2.191 0.657  C09  RXX 12 
RXX C21  C13 C 0 1 Y N N -45.706 -29.204 3.745  2.214  -0.430 0.388  C21  RXX 13 
RXX C22  C14 C 0 1 Y N N -45.587 -29.467 -1.004 -1.372 -3.191 0.367  C22  RXX 14 
RXX N08  N1  N 0 1 Y N N -44.908 -31.396 0.172  -1.009 -0.978 0.492  N08  RXX 15 
RXX N11  N2  N 0 1 Y N N -45.835 -29.025 2.421  1.820  -1.739 0.270  N11  RXX 16 
RXX N13  N3  N 0 1 Y N N -47.829 -28.903 3.295  3.241  -1.367 -1.345 N13  RXX 17 
RXX N16  N4  N 0 1 N N N -48.334 -29.257 6.333  4.604  1.351  -1.785 N16  RXX 18 
RXX N17  N5  N 0 1 Y N N -45.975 -29.518 6.411  3.362  2.006  0.108  N17  RXX 19 
RXX N19  N6  N 0 1 N N N -43.652 -29.822 6.633  2.174  2.757  1.974  N19  RXX 20 
RXX N20  N7  N 0 1 Y N N -44.627 -29.424 4.528  1.932  0.561  1.227  N20  RXX 21 
RXX O06  O1  O 0 1 Y N N -44.671 -33.554 -2.726 -2.455 1.624  -0.015 O06  RXX 22 
RXX S23  S1  S 0 1 Y N N -45.814 -30.654 -2.056 -2.903 -2.493 -0.159 S23  RXX 23 
RXX H121 H1  H 0 0 N N N -47.548 -28.662 1.176  2.383  -3.289 -1.144 H121 RXX 24 
RXX H101 H2  H 0 0 N N N -43.834 -29.367 1.910  0.976  -2.073 2.161  H101 RXX 25 
RXX H102 H3  H 0 0 N N N -44.622 -27.993 1.063  1.081  -3.510 1.115  H102 RXX 26 
RXX H012 H4  H 0 0 N N N -43.657 -34.711 -4.875 -2.221 4.266  0.068  H012 RXX 27 
RXX H011 H5  H 0 0 N N N -43.306 -36.210 -3.949 -3.381 4.448  -1.269 H011 RXX 28 
RXX H013 H6  H 0 0 N N N -44.881 -36.024 -4.793 -3.957 4.446  0.415  H013 RXX 29 
RXX H031 H7  H 0 0 N N N -45.501 -36.563 -1.835 -5.436 2.329  -1.044 H031 RXX 30 
RXX H041 H8  H 0 0 N N N -46.193 -34.662 -0.085 -4.913 -0.308 -0.864 H041 RXX 31 
RXX H221 H9  H 0 0 N N N -45.788 -28.427 -1.215 -1.150 -4.245 0.442  H221 RXX 32 
RXX H161 H10 H 0 0 N N N -48.220 -29.412 7.314  4.993  2.236  -1.858 H161 RXX 33 
RXX H162 H11 H 0 0 N N N -48.753 -28.361 6.183  4.847  0.660  -2.421 H162 RXX 34 
RXX H192 H12 H 0 0 N N N -42.836 -29.866 6.057  2.577  3.635  1.880  H192 RXX 35 
RXX H191 H13 H 0 0 N N N -43.547 -29.089 7.305  1.545  2.587  2.692  H191 RXX 36 
# 
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 
RXX C01 C02  SING N N 1  
RXX C02 O06  SING Y N 2  
RXX C02 C03  DOUB Y N 3  
RXX O06 C05  SING Y N 4  
RXX S23 C07  SING Y N 5  
RXX S23 C22  SING Y N 6  
RXX C03 C04  SING Y N 7  
RXX C05 C07  SING N N 8  
RXX C05 C04  DOUB Y N 9  
RXX C07 N08  DOUB Y N 10 
RXX C22 C09  DOUB Y N 11 
RXX N08 C09  SING Y N 12 
RXX C09 C10  SING N N 13 
RXX C10 N11  SING N N 14 
RXX C12 N11  SING Y N 15 
RXX C12 N13  DOUB Y N 16 
RXX N11 C21  SING Y N 17 
RXX N13 C14  SING Y N 18 
RXX C21 C14  DOUB Y N 19 
RXX C21 N20  SING Y N 20 
RXX C14 C15  SING Y N 21 
RXX N20 C18  DOUB Y N 22 
RXX C15 N16  SING N N 23 
RXX C15 N17  DOUB Y N 24 
RXX C18 N17  SING Y N 25 
RXX C18 N19  SING N N 26 
RXX C12 H121 SING N N 27 
RXX C10 H101 SING N N 28 
RXX C10 H102 SING N N 29 
RXX C01 H012 SING N N 30 
RXX C01 H011 SING N N 31 
RXX C01 H013 SING N N 32 
RXX C03 H031 SING N N 33 
RXX C04 H041 SING N N 34 
RXX C22 H221 SING N N 35 
RXX N16 H161 SING N N 36 
RXX N16 H162 SING N N 37 
RXX N19 H192 SING N N 38 
RXX N19 H191 SING N N 39 
# 
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 
RXX SMILES           ACDLabs              12.01 "Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1"                                                                                          
RXX InChI            InChI                1.06  "InChI=1S/C14H13N7OS/c1-7-2-3-9(22-7)13-18-8(5-23-13)4-21-6-17-10-11(15)19-14(16)20-12(10)21/h2-3,5-6H,4H2,1H3,(H4,15,16,19,20)" 
RXX InChIKey         InChI                1.06  RYLGZXYODNRSDR-UHFFFAOYSA-N                                                                                                      
RXX SMILES_CANONICAL CACTVS               3.385 "Cc1oc(cc1)c2scc(Cn3cnc4c(N)nc(N)nc34)n2"                                                                                        
RXX SMILES           CACTVS               3.385 "Cc1oc(cc1)c2scc(Cn3cnc4c(N)nc(N)nc34)n2"                                                                                        
RXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(o1)c2nc(cs2)Cn3cnc4c3nc(nc4N)N"                                                                                          
RXX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(o1)c2nc(cs2)Cn3cnc4c3nc(nc4N)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 
RXX "SYSTEMATIC NAME" ACDLabs              12.01 "9-{[(2P)-2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl}-9H-purine-2,6-diamine" 
RXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "9-[[2-(5-methylfuran-2-yl)-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 
RXX "Create component" 2022-06-23 RCSB 
RXX "Initial release"  2022-07-13 RCSB 
# 
