data_A1ABQ
# 
_chem_comp.id                                    A1ABQ 
_chem_comp.name                                  "(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        210.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABQ 
_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        7GTA 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1ABQ C10  C1  C 0 1 Y N N N N N -17.619 58.979 121.045 3.698  0.356  0.071  C10  A1ABQ 1  
A1ABQ C13  C2  C 0 1 Y N N N N N -19.949 58.369 120.507 2.186  -1.457 0.479  C13  A1ABQ 2  
A1ABQ C01  C3  C 0 1 N N N N N N -22.819 55.334 117.777 -4.596 0.691  1.021  C01  A1ABQ 3  
A1ABQ C02  C4  C 0 1 N N S N N N -22.001 56.165 116.830 -3.646 0.671  -0.178 C02  A1ABQ 4  
A1ABQ C03  C5  C 0 1 N N N N N N -22.737 57.255 116.057 -2.430 1.576  0.078  C03  A1ABQ 5  
A1ABQ C05  C6  C 0 1 N N N N N N -21.620 58.629 117.677 -1.233 -0.450 -0.147 C05  A1ABQ 6  
A1ABQ C07  C7  C 0 1 Y N N N N N -20.013 59.327 119.443 1.156  -0.726 -0.098 C07  A1ABQ 7  
A1ABQ C08  C8  C 0 1 Y N N N N N -18.849 60.071 119.241 1.405  0.544  -0.599 C08  A1ABQ 8  
A1ABQ C09  C9  C 0 1 Y N N N N N -17.688 59.916 120.005 2.674  1.084  -0.510 C09  A1ABQ 9  
A1ABQ C12  C10 C 0 1 Y N N N N N -18.776 58.196 121.293 3.453  -0.916 0.563  C12  A1ABQ 10 
A1ABQ F11  F1  F 0 1 N N N N N N -16.503 58.857 121.751 4.939  0.883  0.153  F11  A1ABQ 11 
A1ABQ N04  N1  N 0 1 N N N N N N -22.592 58.582 116.785 -1.200 0.817  0.063  N04  A1ABQ 12 
A1ABQ N06  N2  N 0 1 N N N N N N -21.130 59.592 118.571 -0.130 -1.274 -0.184 N06  A1ABQ 13 
A1ABQ S14  S1  S 0 1 N N N N N N -20.739 57.077 117.771 -2.902 -0.980 -0.382 S14  A1ABQ 14 
A1ABQ H131 H1  H 0 0 N N N N N N -20.816 57.761 120.718 1.995  -2.449 0.863  H131 A1ABQ 15 
A1ABQ H013 H2  H 0 0 N N N N N N -22.172 54.591 118.266 -4.049 0.414  1.922  H013 A1ABQ 16 
A1ABQ H011 H3  H 0 0 N N N N N N -23.271 55.985 118.540 -5.009 1.693  1.140  H011 A1ABQ 17 
A1ABQ H012 H4  H 0 0 N N N N N N -23.613 54.817 117.219 -5.406 -0.019 0.854  H012 A1ABQ 18 
A1ABQ H021 H5  H 0 0 N N N N N N -21.458 55.514 116.129 -4.168 0.973  -1.086 H021 A1ABQ 19 
A1ABQ H031 H6  H 0 0 N N N N N N -23.803 56.994 115.981 -2.386 2.343  -0.696 H031 A1ABQ 20 
A1ABQ H032 H7  H 0 0 N N N N N N -22.308 57.342 115.048 -2.542 2.057  1.049  H032 A1ABQ 21 
A1ABQ H081 H8  H 0 0 N N N N N N -18.845 60.807 118.451 0.606  1.115  -1.048 H081 A1ABQ 22 
A1ABQ H091 H9  H 0 0 N N N N N N -16.827 60.531 119.789 2.866  2.075  -0.893 H091 A1ABQ 23 
A1ABQ H121 H10 H 0 0 N N N N N N -18.766 57.462 122.085 4.255  -1.484 1.012  H121 A1ABQ 24 
A1ABQ H061 H11 H 0 0 N N N N N N -21.569 60.490 118.605 -0.244 -2.233 -0.269 H061 A1ABQ 25 
# 
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 
A1ABQ C03 N04  SING N N 1  
A1ABQ C03 C02  SING N N 2  
A1ABQ N04 C05  DOUB N N 3  
A1ABQ C02 S14  SING N N 4  
A1ABQ C02 C01  SING N N 5  
A1ABQ C05 S14  SING N N 6  
A1ABQ C05 N06  SING N N 7  
A1ABQ N06 C07  SING N N 8  
A1ABQ C08 C07  DOUB Y N 9  
A1ABQ C08 C09  SING Y N 10 
A1ABQ C07 C13  SING Y N 11 
A1ABQ C09 C10  DOUB Y N 12 
A1ABQ C13 C12  DOUB Y N 13 
A1ABQ C10 C12  SING Y N 14 
A1ABQ C10 F11  SING N N 15 
A1ABQ C13 H131 SING N N 16 
A1ABQ C01 H013 SING N N 17 
A1ABQ C01 H011 SING N N 18 
A1ABQ C01 H012 SING N N 19 
A1ABQ C02 H021 SING N N 20 
A1ABQ C03 H031 SING N N 21 
A1ABQ C03 H032 SING N N 22 
A1ABQ C08 H081 SING N N 23 
A1ABQ C09 H091 SING N N 24 
A1ABQ C12 H121 SING N N 25 
A1ABQ N06 H061 SING N N 26 
# 
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 
A1ABQ SMILES           ACDLabs              12.01 "CC1CN=C(Nc2ccc(F)cc2)S1"                                                                       
A1ABQ InChI            InChI                1.06  "InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1" 
A1ABQ InChIKey         InChI                1.06  QAZPKSKUOOWBMI-ZETCQYMHSA-N                                                                     
A1ABQ SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN=C(Nc2ccc(F)cc2)S1"                                                                   
A1ABQ SMILES           CACTVS               3.385 "C[CH]1CN=C(Nc2ccc(F)cc2)S1"                                                                    
A1ABQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CN=C(S1)Nc2ccc(cc2)F"                                                                   
A1ABQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN=C(S1)Nc2ccc(cc2)F"                                                                       
# 
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 
A1ABQ "SYSTEMATIC NAME" ACDLabs              12.01 "(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine"       
A1ABQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-~{N}-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABQ "Create component" 2024-01-04 RCSB 
A1ABQ "Initial release"  2024-01-24 RCSB 
# 
