data_A1LYC
# 
_chem_comp.id                                    A1LYC 
_chem_comp.name                                  "(2~{S})-2-(4-chlorophenyl)-3-methyl-~{N}-(1,3-thiazol-2-yl)butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Cl 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                     2024-02-16 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        294.800 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LYC 
_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        8Y6W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1LYC C1  C1  C  0 1 N N N N N N 108.815 119.387 76.033 1.305  -3.278 -0.530 C1  A1LYC 1  
A1LYC O1  O1  O  0 1 N N N N N N 111.529 120.576 79.223 -0.632 0.871  -0.308 O1  A1LYC 2  
A1LYC C2  C2  C  0 1 N N N N N N 109.451 119.924 77.313 0.111  -2.332 -0.675 C2  A1LYC 3  
A1LYC C3  C3  C  0 1 N N N N N N 108.369 120.439 78.257 -1.188 -3.117 -0.479 C3  A1LYC 4  
A1LYC N1  N1  N  0 1 N N N N N N 111.384 118.503 80.162 -2.170 -0.535 0.454  N1  A1LYC 5  
A1LYC N2  N2  N  0 1 Y N N N N N 112.173 117.768 82.227 -3.029 1.526  -0.377 N2  A1LYC 6  
A1LYC C4  C4  C  0 1 N N S N N N 110.337 118.864 78.004 0.204  -1.227 0.379  C4  A1LYC 7  
A1LYC C5  C5  C  0 1 Y N N N N N 111.304 118.153 77.073 1.542  -0.543 0.273  C5  A1LYC 8  
A1LYC C6  C6  C  0 1 Y N N N N N 111.350 116.762 77.031 2.406  -0.544 1.351  C6  A1LYC 9  
A1LYC C7  C7  C  0 1 Y N N N N N 112.215 116.095 76.182 3.634  0.084  1.254  C7  A1LYC 10 
A1LYC C8  C8  C  0 1 Y N N N N N 113.043 116.825 75.362 3.997  0.714  0.078  C8  A1LYC 11 
A1LYC C9  C9  C  0 1 Y N N N N N 113.025 118.201 75.371 3.132  0.715  -1.002 C9  A1LYC 12 
A1LYC C10 C10 C  0 1 Y N N N N N 112.159 118.858 76.228 1.907  0.082  -0.906 C10 A1LYC 13 
A1LYC CL1 CL1 CL 0 0 N N N N N N 114.135 115.993 74.290 5.536  1.509  -0.042 CL1 A1LYC 14 
A1LYC C11 C11 C  0 1 N N N N N N 111.134 119.414 79.189 -0.895 -0.221 0.150  C11 A1LYC 15 
A1LYC C12 C12 C  0 1 Y N N N N N 111.866 118.746 81.404 -3.192 0.364  0.174  C12 A1LYC 16 
A1LYC C13 C13 C  0 1 Y N N N N N 112.653 118.163 83.475 -4.114 2.252  -0.571 C13 A1LYC 17 
A1LYC C14 C14 C  0 1 Y N N N N N 112.694 119.487 83.655 -5.247 1.677  -0.166 C14 A1LYC 18 
A1LYC S1  S1  S  0 1 Y N N N N N 112.110 120.408 82.166 -4.848 0.097  0.505  S1  A1LYC 19 
A1LYC H2  H1  H  0 1 N N N N N N 108.195 120.171 75.574 1.297  -3.723 0.465  H2  A1LYC 20 
A1LYC H3  H2  H  0 1 N N N N N N 109.605 119.086 75.329 1.239  -4.065 -1.281 H3  A1LYC 21 
A1LYC H1  H3  H  0 1 N N N N N N 108.187 118.516 76.273 2.230  -2.718 -0.670 H1  A1LYC 22 
A1LYC H4  H4  H  0 1 N N N N N N 110.095 120.773 77.041 0.119  -1.887 -1.670 H4  A1LYC 23 
A1LYC H6  H5  H  0 1 N N N N N N 108.836 120.824 79.176 -1.141 -3.667 0.461  H6  A1LYC 24 
A1LYC H7  H6  H  0 1 N N N N N N 107.808 121.247 77.765 -2.030 -2.426 -0.454 H7  A1LYC 25 
A1LYC H5  H7  H  0 1 N N N N N N 107.683 119.618 78.511 -1.317 -3.818 -1.304 H5  A1LYC 26 
A1LYC H13 H8  H  0 1 N N N N N N 111.191 117.548 79.938 -2.374 -1.388 0.868  H13 A1LYC 27 
A1LYC H8  H9  H  0 1 N N N N N N 109.657 118.098 78.406 0.096  -1.663 1.372  H8  A1LYC 28 
A1LYC H9  H10 H  0 1 N N N N N N 110.697 116.192 77.675 2.122  -1.036 2.270  H9  A1LYC 29 
A1LYC H10 H11 H  0 1 N N N N N N 112.240 115.015 76.163 4.309  0.083  2.097  H10 A1LYC 30 
A1LYC H11 H12 H  0 1 N N N N N N 113.678 118.761 74.718 3.415  1.206  -1.921 H11 A1LYC 31 
A1LYC H12 H13 H  0 1 N N N N N N 112.146 119.938 76.242 1.231  0.082  -1.748 H12 A1LYC 32 
A1LYC H14 H14 H  0 1 N N N N N N 112.965 117.459 84.232 -4.086 3.233  -1.022 H14 A1LYC 33 
A1LYC H15 H15 H  0 1 N N N N N N 113.030 119.962 84.565 -6.236 2.105  -0.236 H15 A1LYC 34 
# 
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 
A1LYC CL1 C8  SING N N 1  
A1LYC C8  C9  DOUB Y N 2  
A1LYC C8  C7  SING Y N 3  
A1LYC C9  C10 SING Y N 4  
A1LYC C1  C2  SING N N 5  
A1LYC C7  C6  DOUB Y N 6  
A1LYC C10 C5  DOUB Y N 7  
A1LYC C6  C5  SING Y N 8  
A1LYC C5  C4  SING N N 9  
A1LYC C2  C4  SING N N 10 
A1LYC C2  C3  SING N N 11 
A1LYC C4  C11 SING N N 12 
A1LYC C11 O1  DOUB N N 13 
A1LYC C11 N1  SING N N 14 
A1LYC N1  C12 SING N N 15 
A1LYC C12 S1  SING Y N 16 
A1LYC C12 N2  DOUB Y N 17 
A1LYC S1  C14 SING Y N 18 
A1LYC N2  C13 SING Y N 19 
A1LYC C13 C14 DOUB Y N 20 
A1LYC C1  H2  SING N N 21 
A1LYC C1  H3  SING N N 22 
A1LYC C1  H1  SING N N 23 
A1LYC C2  H4  SING N N 24 
A1LYC C3  H6  SING N N 25 
A1LYC C3  H7  SING N N 26 
A1LYC C3  H5  SING N N 27 
A1LYC N1  H13 SING N N 28 
A1LYC C4  H8  SING N N 29 
A1LYC C6  H9  SING N N 30 
A1LYC C7  H10 SING N N 31 
A1LYC C9  H11 SING N N 32 
A1LYC C10 H12 SING N N 33 
A1LYC C13 H14 SING N N 34 
A1LYC C14 H15 SING N N 35 
# 
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 
A1LYC InChI            InChI                1.06  "InChI=1S/C14H15ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-9,12H,1-2H3,(H,16,17,18)/t12-/m0/s1" 
A1LYC InChIKey         InChI                1.06  AZYDQCGCBQYFSE-LBPRGKRZSA-N                                                                                           
A1LYC SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](C(=O)Nc1sccn1)c2ccc(Cl)cc2"                                                                               
A1LYC SMILES           CACTVS               3.385 "CC(C)[CH](C(=O)Nc1sccn1)c2ccc(Cl)cc2"                                                                                
A1LYC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)Nc2nccs2"                                                                              
A1LYC SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc(cc1)Cl)C(=O)Nc2nccs2"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1LYC 
_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~{S})-2-(4-chlorophenyl)-3-methyl-~{N}-(1,3-thiazol-2-yl)butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LYC "Create component" 2024-02-16 PDBJ 
A1LYC "Initial release"  2025-04-02 RCSB 
# 
