data_GQX
# 
_chem_comp.id                                    GQX 
_chem_comp.name                                  "2-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_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                        289.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQX 
_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        7QZ0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
GQX C10 C1  C 0 1 N N N -41.181 43.310 -3.171 4.282  -1.217 0.000  C10 GQX 1  
GQX C01 C2  C 0 1 N N N -34.080 37.570 -3.433 -4.362 2.155  0.075  C01 GQX 2  
GQX C02 C3  C 0 1 Y N N -35.179 38.573 -3.767 -3.079 1.365  0.047  C02 GQX 3  
GQX C04 C4  C 0 1 Y N N -37.194 39.487 -3.865 -0.892 0.869  0.040  C04 GQX 4  
GQX C05 C5  C 0 1 Y N N -38.658 39.698 -3.570 0.576  1.051  0.058  C05 GQX 5  
GQX C06 C6  C 0 1 Y N N -39.569 38.693 -3.155 1.165  2.185  -0.367 C06 GQX 6  
GQX C08 C7  C 0 1 Y N N -40.608 40.961 -3.215 2.675  0.387  0.468  C08 GQX 7  
GQX C14 C8  C 0 1 Y N N -36.353 40.343 -4.556 -1.534 -0.310 -0.022 C14 GQX 8  
GQX C15 C9  C 0 1 N N N -36.616 41.710 -5.319 -1.020 -1.722 -0.079 C15 GQX 9  
GQX C16 C10 C 0 1 N N N -35.338 42.484 -5.661 -2.139 -2.674 0.359  C16 GQX 10 
GQX C17 C11 C 0 1 N N N -34.102 41.682 -5.956 -3.416 -2.435 -0.450 C17 GQX 11 
GQX C18 C12 C 0 1 N N N -33.905 40.435 -5.194 -3.977 -1.064 -0.098 C18 GQX 12 
GQX C20 C13 C 0 1 Y N N -35.081 39.756 -4.513 -2.976 0.008  -0.024 C20 GQX 13 
GQX N03 N1  N 0 1 Y N N -36.469 38.442 -3.393 -1.828 1.879  0.081  N03 GQX 14 
GQX N09 N2  N 0 1 N N N -41.530 42.096 -3.164 3.669  -0.447 0.875  N09 GQX 15 
GQX N11 N3  N 0 1 N N N -42.215 44.331 -3.129 3.846  -1.260 -1.299 N11 GQX 16 
GQX N12 N4  N 0 1 N N N -39.789 43.737 -3.220 5.359  -1.971 0.387  N12 GQX 17 
GQX N13 N5  N 0 1 Y N N -39.273 41.030 -3.580 1.401  0.112  0.500  N13 GQX 18 
GQX O19 O1  O 0 1 N N N -32.815 39.951 -5.086 -5.158 -0.873 0.105  O19 GQX 19 
GQX S07 S1  S 0 1 Y N N -40.971 39.403 -2.890 2.908  2.006  -0.184 S07 GQX 20 
GQX H1  H1  H 0 1 N N N -33.606 37.849 -2.481 -4.663 2.395  -0.945 H1  GQX 21 
GQX H2  H2  H 0 1 N N N -34.516 36.564 -3.345 -5.142 1.564  0.555  H2  GQX 22 
GQX H3  H3  H 0 1 N N N -33.325 37.573 -4.233 -4.208 3.077  0.635  H3  GQX 23 
GQX H4  H4  H 0 1 N N N -39.353 37.641 -3.040 0.656  3.055  -0.754 H4  GQX 24 
GQX H5  H5  H 0 1 N N N -37.247 42.347 -4.682 -0.716 -1.960 -1.098 H5  GQX 25 
GQX H6  H6  H 0 1 N N N -37.148 41.487 -6.256 -0.166 -1.827 0.591  H6  GQX 26 
GQX H7  H7  H 0 1 N N N -35.110 43.139 -4.807 -1.811 -3.703 0.213  H7  GQX 27 
GQX H8  H8  H 0 1 N N N -35.552 43.099 -6.548 -2.352 -2.513 1.416  H8  GQX 28 
GQX H9  H9  H 0 1 N N N -34.128 41.416 -7.023 -3.185 -2.472 -1.515 H9  GQX 29 
GQX H10 H10 H 0 1 N N N -33.234 42.329 -5.760 -4.150 -3.203 -0.208 H10 GQX 30 
GQX H11 H11 H 0 1 N N N -36.836 37.687 -2.849 -1.620 2.825  0.127  H11 GQX 31 
GQX H13 H13 H 0 1 N N N -43.179 44.066 -3.095 3.134  -0.669 -1.591 H13 GQX 32 
GQX H14 H14 H 0 1 N N N -41.963 45.299 -3.134 4.249  -1.880 -1.925 H14 GQX 33 
GQX H15 H15 H 0 1 N N N -39.565 44.712 -3.224 5.670  -1.938 1.305  H15 GQX 34 
GQX H12 H12 H 0 1 N N N -39.058 43.056 -3.250 5.810  -2.538 -0.258 H12 GQX 35 
# 
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 
GQX C17 C16 SING N N 1  
GQX C17 C18 SING N N 2  
GQX C16 C15 SING N N 3  
GQX C15 C14 SING N N 4  
GQX C18 O19 DOUB N N 5  
GQX C18 C20 SING N N 6  
GQX C14 C20 SING Y N 7  
GQX C14 C04 DOUB Y N 8  
GQX C20 C02 DOUB Y N 9  
GQX C04 C05 SING N N 10 
GQX C04 N03 SING Y N 11 
GQX C02 C01 SING N N 12 
GQX C02 N03 SING Y N 13 
GQX N13 C05 SING Y N 14 
GQX N13 C08 DOUB Y N 15 
GQX C05 C06 DOUB Y N 16 
GQX N12 C10 SING N N 17 
GQX C08 N09 SING N N 18 
GQX C08 S07 SING Y N 19 
GQX C10 N09 DOUB N N 20 
GQX C10 N11 SING N N 21 
GQX C06 S07 SING Y N 22 
GQX C01 H1  SING N N 23 
GQX C01 H2  SING N N 24 
GQX C01 H3  SING N N 25 
GQX C06 H4  SING N N 26 
GQX C15 H5  SING N N 27 
GQX C15 H6  SING N N 28 
GQX C16 H7  SING N N 29 
GQX C16 H8  SING N N 30 
GQX C17 H9  SING N N 31 
GQX C17 H10 SING N N 32 
GQX N03 H11 SING N N 33 
GQX N11 H13 SING N N 34 
GQX N11 H14 SING N N 35 
GQX N12 H15 SING N N 36 
GQX N12 H12 SING N N 37 
# 
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 
GQX InChI            InChI                1.06  "InChI=1S/C13H15N5OS/c1-6-10-7(3-2-4-9(10)19)11(16-6)8-5-20-13(17-8)18-12(14)15/h5,16H,2-4H2,1H3,(H4,14,15,17,18)" 
GQX InChIKey         InChI                1.06  KCVACUMTAXEALK-UHFFFAOYSA-N                                                                                        
GQX SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCC(=O)c12)c3csc(N=C(N)N)n3"                                                                          
GQX SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCC(=O)c12)c3csc(N=C(N)N)n3"                                                                          
GQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CCCC2=O"                                                                          
GQX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CCCC2=O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           GQX 
_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-[4-(3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindol-1-yl)-1,3-thiazol-2-yl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GQX "Create component"  2022-02-03 PDBE 
GQX "Modify descriptor" 2022-08-22 RCSB 
GQX "Initial release"   2022-09-28 RCSB 
# 
