data_A1A36
# 
_chem_comp.id                                    A1A36 
_chem_comp.name                                  "1-(2-ethyl-1,3-thiazol-5-yl)-N-methylmethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        156.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A36 
_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        7HHF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1A36 N1  N1  N 0 1 N N N N N N 19.771 -15.739 -20.822 -2.996 -0.048 -0.499 N1  A1A36 1  
A1A36 C4  C1  C 0 1 Y N N N N N 18.171 -14.872 -22.490 -0.728 0.230  0.327  C4  A1A36 2  
A1A36 C5  C2  C 0 1 N N N N N N 18.425 -15.189 -21.030 -2.168 0.016  0.713  C5  A1A36 3  
A1A36 C6  C3  C 0 1 N N N N N N 19.851 -17.162 -21.163 -4.410 -0.257 -0.162 C6  A1A36 4  
A1A36 C3  C4  C 0 1 Y N N N N N 18.098 -13.663 -23.092 -0.123 1.412  0.171  C3  A1A36 5  
A1A36 N   N2  N 0 1 Y N N N N N 17.806 -13.645 -24.448 1.147  1.335  -0.170 N   A1A36 6  
A1A36 S   S1  S 0 1 Y N N N N N 17.868 -16.108 -23.667 0.460  -1.032 0.011  S   A1A36 7  
A1A36 C2  C5  C 0 1 Y N N N N N 17.660 -14.854 -24.878 1.648  0.154  -0.310 C2  A1A36 8  
A1A36 C1  C6  C 0 1 N N N N N N 17.337 -15.187 -26.288 3.076  -0.137 -0.695 C1  A1A36 9  
A1A36 C   C7  C 0 1 N N N N N N 17.483 -16.648 -26.603 3.933  -0.242 0.568  C   A1A36 10 
A1A36 H8  H1  H 0 1 N N N N N N 20.416 -15.234 -21.395 -2.877 0.781  -1.062 H8  A1A36 11 
A1A36 H7  H3  H 0 1 N N N N N N 18.322 -14.266 -20.441 -2.504 0.842  1.339  H7  A1A36 12 
A1A36 H6  H4  H 0 1 N N N N N N 17.682 -15.926 -20.690 -2.261 -0.919 1.266  H6  A1A36 13 
A1A36 H9  H5  H 0 1 N N N N N N 20.875 -17.524 -20.990 -5.000 -0.300 -1.077 H9  A1A36 14 
A1A36 H11 H6  H 0 1 N N N N N N 19.151 -17.730 -20.533 -4.518 -1.194 0.385  H11 A1A36 15 
A1A36 H10 H7  H 0 1 N N N N N N 19.587 -17.301 -22.222 -4.761 0.568  0.458  H10 A1A36 16 
A1A36 H5  H8  H 0 1 N N N N N N 18.260 -12.749 -22.540 -0.635 2.353  0.312  H5  A1A36 17 
A1A36 H3  H9  H 0 1 N N N N N N 18.013 -14.619 -26.944 3.120  -1.078 -1.243 H3  A1A36 18 
A1A36 H4  H10 H 0 1 N N N N N N 16.297 -14.889 -26.487 3.454  0.669  -1.324 H4  A1A36 19 
A1A36 H   H11 H 0 1 N N N N N N 17.229 -16.823 -27.659 3.889  0.699  1.117  H   A1A36 20 
A1A36 H1  H12 H 0 1 N N N N N N 18.521 -16.961 -26.419 3.555  -1.048 1.198  H1  A1A36 21 
A1A36 H2  H13 H 0 1 N N N N N N 16.805 -17.231 -25.962 4.966  -0.453 0.290  H2  A1A36 22 
# 
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 
A1A36 C  C1  SING N N 1  
A1A36 C1 C2  SING N N 2  
A1A36 C2 N   DOUB Y N 3  
A1A36 N  C3  SING Y N 4  
A1A36 C3 C4  DOUB Y N 5  
A1A36 C4 C5  SING N N 6  
A1A36 C5 N1  SING N N 7  
A1A36 N1 C6  SING N N 8  
A1A36 S  C4  SING Y N 9  
A1A36 C2 S   SING Y N 10 
A1A36 N1 H8  SING N N 11 
A1A36 C5 H7  SING N N 12 
A1A36 C5 H6  SING N N 13 
A1A36 C6 H9  SING N N 14 
A1A36 C6 H11 SING N N 15 
A1A36 C6 H10 SING N N 16 
A1A36 C3 H5  SING N N 17 
A1A36 C1 H3  SING N N 18 
A1A36 C1 H4  SING N N 19 
A1A36 C  H   SING N N 20 
A1A36 C  H1  SING N N 21 
A1A36 C  H2  SING N N 22 
# 
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 
A1A36 SMILES           ACDLabs              14.52   "CCc1ncc(CNC)s1"                                              
A1A36 InChI            InChI                1.06    "InChI=1S/C7H12N2S/c1-3-7-9-5-6(10-7)4-8-2/h5,8H,3-4H2,1-2H3" 
A1A36 InChIKey         InChI                1.06    CSZFIJNBBMUGDN-UHFFFAOYSA-N                                   
A1A36 SMILES_CANONICAL CACTVS               3.385   "CCc1sc(CNC)cn1"                                              
A1A36 SMILES           CACTVS               3.385   "CCc1sc(CNC)cn1"                                              
A1A36 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1ncc(s1)CNC"                                              
A1A36 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1ncc(s1)CNC"                                              
# 
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 
A1A36 "SYSTEMATIC NAME" ACDLabs              14.52   "1-(2-ethyl-1,3-thiazol-5-yl)-N-methylmethanamine"     
A1A36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(2-ethyl-1,3-thiazol-5-yl)-~{N}-methyl-methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A36 "Create component" 2024-08-29 RCSB 
A1A36 "Initial release"  2024-11-06 RCSB 
# 
