data_A1CYD
# 
_chem_comp.id                                    A1CYD 
_chem_comp.name                                  "4-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        198.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYD 
_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        13SR 
_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 
A1CYD C1  C1  C 0 1 N N N N N N -13.869 7.709  12.861 4.746  -1.356 -0.068 C1  A1CYD 1  
A1CYD C2  C2  C 0 1 Y N N N N N -14.387 9.081  13.148 3.502  -0.507 -0.004 C2  A1CYD 2  
A1CYD C3  C3  C 0 1 Y N N N N N -13.691 10.108 13.660 3.531  0.792  0.293  C3  A1CYD 3  
A1CYD S1  S1  S 0 1 Y N N N N N -14.684 11.497 13.888 1.877  1.397  0.261  S1  A1CYD 4  
A1CYD C4  C4  C 0 1 Y N N N N N -15.968 10.630 13.096 1.304  -0.160 -0.150 C4  A1CYD 5  
A1CYD N1  N1  N 0 1 N N N N N N -17.092 11.256 12.715 -0.027 -0.487 -0.360 N1  A1CYD 6  
A1CYD C5  C5  C 0 1 N N N N N N -18.232 10.527 12.187 -1.063 0.541  -0.233 C5  A1CYD 7  
A1CYD C6  C6  C 0 1 N N S N N N -19.102 10.330 13.407 -2.433 -0.078 -0.513 C6  A1CYD 8  
A1CYD C7  C7  C 0 1 N N N N N N -19.677 9.015  13.830 -3.527 1.013  -0.508 C7  A1CYD 9  
A1CYD C8  C8  C 0 1 N N N N N N -20.575 9.467  14.928 -4.744 0.321  0.147  C8  A1CYD 10 
A1CYD C9  C9  C 0 1 N N N N N N -21.031 10.807 14.443 -4.241 -1.106 0.460  C9  A1CYD 11 
A1CYD O1  O1  O 0 1 N N N N N N -20.253 11.135 13.295 -2.806 -0.979 0.552  O1  A1CYD 12 
A1CYD N2  N2  N 0 1 Y N N N N N -15.719 9.363  12.871 2.296  -0.990 -0.242 N2  A1CYD 13 
A1CYD H1  H1  H 0 1 N N N N N N -14.678 7.090  12.446 4.944  -1.786 0.914  H1  A1CYD 14 
A1CYD H2  H2  H 0 1 N N N N N N -13.046 7.773  12.134 4.603  -2.157 -0.794 H2  A1CYD 15 
A1CYD H3  H3  H 0 1 N N N N N N -13.501 7.254  13.792 5.592  -0.738 -0.372 H3  A1CYD 16 
A1CYD H4  H4  H 0 1 N N N N N N -12.639 10.068 13.899 4.414  1.372  0.515  H4  A1CYD 17 
A1CYD H5  H5  H 0 1 N N N N N N -16.824 11.909 12.007 -0.273 -1.396 -0.591 H5  A1CYD 18 
A1CYD H6  H6  H 0 1 N N N N N N -18.756 11.114 11.418 -1.048 0.949  0.778  H6  A1CYD 19 
A1CYD H7  H7  H 0 1 N N N N N N -17.922 9.561  11.762 -0.871 1.340  -0.949 H7  A1CYD 20 
A1CYD H8  H8  H 0 1 N N N N N N -18.520 10.704 14.263 -2.424 -0.601 -1.469 H8  A1CYD 21 
A1CYD H9  H9  H 0 1 N N N N N N -20.238 8.534  13.015 -3.210 1.870  0.086  H9  A1CYD 22 
A1CYD H10 H10 H 0 1 N N N N N N -18.899 8.328  14.195 -3.765 1.320  -1.526 H10 A1CYD 23 
A1CYD H11 H11 H 0 1 N N N N N N -21.425 8.780  15.055 -5.028 0.836  1.065  H11 A1CYD 24 
A1CYD H12 H12 H 0 1 N N N N N N -20.028 9.553  15.879 -5.584 0.289  -0.547 H12 A1CYD 25 
A1CYD H13 H13 H 0 1 N N N N N N -20.879 11.562 15.228 -4.653 -1.454 1.406  H13 A1CYD 26 
A1CYD H14 H14 H 0 1 N N N N N N -22.097 10.766 14.175 -4.512 -1.788 -0.346 H14 A1CYD 27 
# 
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 
A1CYD C5 N1  SING N N 1  
A1CYD C5 C6  SING N N 2  
A1CYD N1 C4  SING N N 3  
A1CYD C1 C2  SING N N 4  
A1CYD N2 C4  DOUB Y N 5  
A1CYD N2 C2  SING Y N 6  
A1CYD C4 S1  SING Y N 7  
A1CYD C2 C3  DOUB Y N 8  
A1CYD O1 C6  SING N N 9  
A1CYD O1 C9  SING N N 10 
A1CYD C6 C7  SING N N 11 
A1CYD C3 S1  SING Y N 12 
A1CYD C7 C8  SING N N 13 
A1CYD C9 C8  SING N N 14 
A1CYD C1 H1  SING N N 15 
A1CYD C1 H2  SING N N 16 
A1CYD C1 H3  SING N N 17 
A1CYD C3 H4  SING N N 18 
A1CYD N1 H5  SING N N 19 
A1CYD C5 H6  SING N N 20 
A1CYD C5 H7  SING N N 21 
A1CYD C6 H8  SING N N 22 
A1CYD C7 H9  SING N N 23 
A1CYD C7 H10 SING N N 24 
A1CYD C8 H11 SING N N 25 
A1CYD C8 H12 SING N N 26 
A1CYD C9 H13 SING N N 27 
A1CYD C9 H14 SING N N 28 
# 
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 
A1CYD SMILES           ACDLabs              14.52   "Cc1csc(NCC2OCCC2)n1"                                                                       
A1CYD InChI            InChI                1.06    "InChI=1S/C9H14N2OS/c1-7-6-13-9(11-7)10-5-8-3-2-4-12-8/h6,8H,2-5H2,1H3,(H,10,11)/t8-/m0/s1" 
A1CYD InChIKey         InChI                1.06    VWLMRMKWLYRBMA-QMMMGPOBSA-N                                                                 
A1CYD SMILES_CANONICAL CACTVS               3.385   "Cc1csc(NC[C@@H]2CCCO2)n1"                                                                  
A1CYD SMILES           CACTVS               3.385   "Cc1csc(NC[CH]2CCCO2)n1"                                                                    
A1CYD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1csc(n1)NC[C@@H]2CCCO2"                                                                  
A1CYD SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1csc(n1)NCC2CCCO2"                                                                       
# 
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 
A1CYD "SYSTEMATIC NAME" ACDLabs              14.52   "4-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine"       
A1CYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-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 
A1CYD "Create component" 2025-10-10 RCSB 
A1CYD "Initial release"  2025-12-10 RCSB 
# 
