data_Q9U
# 
_chem_comp.id                                    Q9U 
_chem_comp.name                                  "2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 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                     2023-08-24 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        317.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q9U 
_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        8QB0 
_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.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 
Q9U C10  C1  C 0 1 N N N N N N -7.704  8.700  9.692  4.346  -1.238 0.623  C10  Q9U 1  
Q9U C14  C2  C 0 1 Y N N N N N -8.239  11.661 4.892  -1.379 0.138  -0.282 C14  Q9U 2  
Q9U C17  C3  C 0 1 N N N N N N -5.243  9.291  3.985  -2.290 -2.282 1.195  C17  Q9U 3  
Q9U C18  C4  C 0 1 N N N N N N -5.113  11.781 4.185  -2.104 -3.549 -0.943 C18  Q9U 4  
Q9U C19  C5  C 0 1 N N N N N N -6.673  10.749 2.593  -3.624 -1.579 -0.791 C19  Q9U 5  
Q9U C20  C6  C 0 1 N N N N N N -7.503  11.972 2.489  -3.889 -0.287 -0.026 C20  Q9U 6  
Q9U C01  C7  C 0 1 N N N N N N -10.096 14.106 2.713  -3.715 2.807  0.942  C01  Q9U 7  
Q9U C02  C8  C 0 1 Y N N N N N -9.500  13.176 3.766  -2.600 1.907  0.477  C02  Q9U 8  
Q9U C04  C9  C 0 1 Y N N N N N -9.223  12.174 5.735  -0.554 1.179  -0.085 C04  Q9U 9  
Q9U C05  C10 C 0 1 Y N N N N N -9.495  11.764 7.162  0.907  1.179  -0.318 C05  Q9U 10 
Q9U C06  C11 C 0 1 Y N N N N N -10.550 12.252 7.979  1.594  2.307  -0.576 C06  Q9U 11 
Q9U C08  C12 C 0 1 Y N N N N N -9.228  10.493 9.109  2.909  0.191  -0.501 C08  Q9U 12 
Q9U C15  C13 C 0 1 N N N N N N -7.087  10.575 5.097  -1.116 -1.265 -0.758 C15  Q9U 13 
Q9U C16  C14 C 0 1 N N N N N N -6.056  10.594 3.954  -2.285 -2.159 -0.330 C16  Q9U 14 
Q9U C22  C15 C 0 1 Y N N N N N -8.418  12.306 3.648  -2.730 0.610  0.079  C22  Q9U 15 
Q9U N03  N1  N 0 1 Y N N N N N -9.978  13.068 5.030  -1.295 2.249  0.370  N03  Q9U 16 
Q9U N09  N2  N 0 1 N N N N N N -8.640  9.508  9.995  3.807  -0.830 -0.506 N09  Q9U 17 
Q9U N11  N3  N 0 1 N N N N N N -7.034  8.614  8.404  5.172  -2.332 0.632  N11  Q9U 18 
Q9U N12  N4  N 0 1 N N N N N N -7.225  7.765  10.692 4.087  -0.565 1.789  N12  Q9U 19 
Q9U N13  N5  N 0 1 Y N N N N N -8.742  10.711 7.837  1.630  0.068  -0.280 N13  Q9U 20 
Q9U O21  O1  O 0 1 N N N N N N -7.508  12.679 1.533  -4.972 -0.019 0.451  O21  Q9U 21 
Q9U S07  S1  S 0 1 Y N N N N N -10.512 11.485 9.394  3.292  1.885  -0.791 S07  Q9U 22 
Q9U H172 H1  H 0 0 N N N N N N -4.786  9.167  4.978  -3.101 -2.942 1.503  H172 Q9U 23 
Q9U H171 H2  H 0 0 N N N N N N -5.908  8.439  3.778  -1.339 -2.695 1.529  H171 Q9U 24 
Q9U H173 H3  H 0 0 N N N N N N -4.453  9.334  3.221  -2.435 -1.297 1.638  H173 Q9U 25 
Q9U H183 H4  H 0 0 N N N N N N -4.647  11.692 5.177  -2.114 -3.471 -2.031 H183 Q9U 26 
Q9U H181 H5  H 0 0 N N N N N N -4.331  11.784 3.411  -1.151 -3.968 -0.619 H181 Q9U 27 
Q9U H182 H6  H 0 0 N N N N N N -5.685  12.719 4.132  -2.916 -4.199 -0.618 H182 Q9U 28 
Q9U H192 H7  H 0 0 N N N N N N -7.306  9.873  2.390  -4.421 -2.293 -0.585 H192 Q9U 29 
Q9U H191 H8  H 0 0 N N N N N N -5.869  10.802 1.844  -3.584 -1.375 -1.861 H191 Q9U 30 
Q9U H013 H9  H 0 0 N N N N N N -10.879 13.573 2.154  -4.143 3.328  0.085  H013 Q9U 31 
Q9U H012 H10 H 0 0 N N N N N N -10.532 14.987 3.207  -4.487 2.208  1.426  H012 Q9U 32 
Q9U H011 H11 H 0 0 N N N N N N -9.306  14.429 2.019  -3.322 3.535  1.651  H011 Q9U 33 
Q9U H061 H12 H 0 0 N N N N N N -11.262 13.014 7.697  1.177  3.301  -0.642 H061 Q9U 34 
Q9U H151 H13 H 0 0 N N N N N N -7.546  9.576  5.143  -1.030 -1.271 -1.845 H151 Q9U 35 
Q9U H152 H14 H 0 0 N N N N N N -6.569  10.784 6.044  -0.191 -1.633 -0.316 H152 Q9U 36 
Q9U H031 H15 H 0 0 N N N N N N -10.765 13.568 5.392  -0.932 3.121  0.589  H031 Q9U 37 
Q9U H112 H16 H 0 0 N N N N N N -6.304  7.945  8.264  5.359  -2.805 -0.194 H112 Q9U 38 
Q9U H111 H17 H 0 0 N N N N N N -7.304  9.223  7.658  5.569  -2.632 1.464  H111 Q9U 39 
Q9U H121 H18 H 0 0 N N N N N N -7.629  7.760  11.607 3.449  0.165  1.796  H121 Q9U 40 
Q9U H122 H19 H 0 0 N N N N N N -6.490  7.125  10.467 4.542  -0.820 2.607  H122 Q9U 41 
# 
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 
Q9U O21 C20  DOUB N N 1  
Q9U C20 C19  SING N N 2  
Q9U C20 C22  SING N N 3  
Q9U C19 C16  SING N N 4  
Q9U C01 C02  SING N N 5  
Q9U C22 C02  DOUB Y N 6  
Q9U C22 C14  SING Y N 7  
Q9U C02 N03  SING Y N 8  
Q9U C16 C17  SING N N 9  
Q9U C16 C18  SING N N 10 
Q9U C16 C15  SING N N 11 
Q9U C14 C15  SING N N 12 
Q9U C14 C04  DOUB Y N 13 
Q9U N03 C04  SING Y N 14 
Q9U C04 C05  SING N N 15 
Q9U C05 N13  SING Y N 16 
Q9U C05 C06  DOUB Y N 17 
Q9U N13 C08  DOUB Y N 18 
Q9U C06 S07  SING Y N 19 
Q9U N11 C10  SING N N 20 
Q9U C08 S07  SING Y N 21 
Q9U C08 N09  SING N N 22 
Q9U C10 N09  DOUB N N 23 
Q9U C10 N12  SING N N 24 
Q9U C17 H172 SING N N 25 
Q9U C17 H171 SING N N 26 
Q9U C17 H173 SING N N 27 
Q9U C18 H183 SING N N 28 
Q9U C18 H181 SING N N 29 
Q9U C18 H182 SING N N 30 
Q9U C19 H192 SING N N 31 
Q9U C19 H191 SING N N 32 
Q9U C01 H013 SING N N 33 
Q9U C01 H012 SING N N 34 
Q9U C01 H011 SING N N 35 
Q9U C06 H061 SING N N 36 
Q9U C15 H151 SING N N 37 
Q9U C15 H152 SING N N 38 
Q9U N03 H031 SING N N 39 
Q9U N11 H112 SING N N 40 
Q9U N11 H111 SING N N 41 
Q9U N12 H121 SING N N 42 
Q9U N12 H122 SING N N 43 
# 
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 
Q9U InChI            InChI                1.06  "InChI=1S/C15H19N5OS/c1-7-11-8(4-15(2,3)5-10(11)21)12(18-7)9-6-22-14(19-9)20-13(16)17/h6,18H,4-5H2,1-3H3,(H4,16,17,19,20)" 
Q9U InChIKey         InChI                1.06  DRJITSMHAYLRJA-UHFFFAOYSA-N                                                                                                
Q9U SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3"                                                                            
Q9U SMILES           CACTVS               3.385 "Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3"                                                                            
Q9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O)(C)C"                                                                            
Q9U SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O)(C)C"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           Q9U 
_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-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-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 
Q9U "Create component" 2023-08-24 PDBE 
Q9U "Initial release"  2024-09-11 RCSB 
# 
