data_A1D67
# 
_chem_comp.id                                    A1D67 
_chem_comp.name                                  "5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Amthamine 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-29 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        157.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D67 
_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        8YUT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D67 C05  C1  C 0 1 N N N N N N 94.380 119.143 113.108 1.764  -0.188 -0.680 C05  A1D67 1  
A1D67 C06  C2  C 0 1 Y N N N N N 95.517 119.641 112.218 0.306  -0.003 -0.350 C06  A1D67 2  
A1D67 C07  C3  C 0 1 N N N N N N 93.241 118.605 112.250 2.555  -0.412 0.610  C07  A1D67 3  
A1D67 C08  C4  C 0 1 Y N N N N N 96.172 120.919 112.320 -0.297 1.158  -0.089 C08  A1D67 4  
A1D67 C09  C5  C 0 1 N N N N N N 95.852 122.013 113.332 0.436  2.475  -0.094 C09  A1D67 5  
A1D67 C10  C6  C 0 1 Y N N N N N 97.253 119.779 110.482 -2.103 -0.130 0.147  C10  A1D67 6  
A1D67 N02  N1  N 0 1 Y N N N N N 97.275 120.996 111.210 -1.588 1.060  0.174  N02  A1D67 7  
A1D67 N03  N2  N 0 1 N N N N N N 92.055 118.494 113.073 3.977  -0.592 0.288  N03  A1D67 8  
A1D67 N04  N3  N 0 1 N N N N N N 98.116 119.442 109.366 -3.434 -0.424 0.395  N04  A1D67 9  
A1D67 S01  S1  S 0 1 Y N N N N N 96.157 118.884 111.080 -0.902 -1.281 -0.248 S01  A1D67 10 
A1D67 H052 H1  H 0 0 N N N N N N 94.754 118.341 113.761 1.882  -1.053 -1.333 H052 A1D67 11 
A1D67 H051 H2  H 0 0 N N N N N N 94.009 119.975 113.725 2.138  0.702  -1.186 H051 A1D67 12 
A1D67 H072 H3  H 0 0 N N N N N N 93.511 117.615 111.854 2.438  0.454  1.263  H072 A1D67 13 
A1D67 H071 H4  H 0 0 N N N N N N 93.049 119.294 111.414 2.181  -1.302 1.116  H071 A1D67 14 
A1D67 H093 H5  H 0 0 N N N N N N 96.517 122.873 113.166 0.400  2.907  -1.094 H093 A1D67 15 
A1D67 H092 H6  H 0 0 N N N N N N 94.806 122.330 113.211 -0.037 3.156  0.613  H092 A1D67 16 
A1D67 H091 H7  H 0 0 N N N N N N 96.002 121.625 114.350 1.474  2.314  0.195  H091 A1D67 17 
A1D67 H1   H8  H 0 1 N N N N N N 91.298 118.142 112.522 4.331  0.193  -0.239 H1   A1D67 18 
A1D67 H032 H9  H 0 0 N N N N N N 92.234 117.869 113.833 4.521  -0.742 1.124  H032 A1D67 19 
A1D67 H041 H11 H 0 0 N N N N N N 97.891 118.526 109.035 -4.057 0.288  0.609  H041 A1D67 20 
A1D67 H042 H12 H 0 0 N N N N N N 97.982 120.105 108.629 -3.744 -1.343 0.355  H042 A1D67 21 
# 
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 
A1D67 S01 C06  SING Y N 1  
A1D67 S01 C10  SING Y N 2  
A1D67 N02 C08  SING Y N 3  
A1D67 N02 C10  DOUB Y N 4  
A1D67 N03 C07  SING N N 5  
A1D67 N04 C10  SING N N 6  
A1D67 C05 C06  SING N N 7  
A1D67 C05 C07  SING N N 8  
A1D67 C06 C08  DOUB Y N 9  
A1D67 C08 C09  SING N N 10 
A1D67 C05 H052 SING N N 11 
A1D67 C05 H051 SING N N 12 
A1D67 C07 H072 SING N N 13 
A1D67 C07 H071 SING N N 14 
A1D67 C09 H093 SING N N 15 
A1D67 C09 H092 SING N N 16 
A1D67 C09 H091 SING N N 17 
A1D67 N03 H1   SING N N 18 
A1D67 N03 H032 SING N N 19 
A1D67 N04 H041 SING N N 20 
A1D67 N04 H042 SING N N 21 
# 
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 
A1D67 InChI            InChI                1.06  "InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)" 
A1D67 InChIKey         InChI                1.06  LHVRFUVVRXGZPV-UHFFFAOYSA-N                                       
A1D67 SMILES_CANONICAL CACTVS               3.385 "Cc1nc(N)sc1CCN"                                                  
A1D67 SMILES           CACTVS               3.385 "Cc1nc(N)sc1CCN"                                                  
A1D67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)N)CCN"                                                
A1D67 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc(n1)N)CCN"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D67 
_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        "5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D67 
_pdbx_chem_comp_synonyms.name         Amthamine 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D67 "Create component" 2024-03-29 PDBC 
A1D67 "Initial release"  2024-06-05 RCSB 
# 
