data_A1BIY
# 
_chem_comp.id                                    A1BIY 
_chem_comp.name                                  "(2S)-2-amino-2-(4-chlorophenyl)-N-methylacetamide" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        198.649 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIY 
_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        9ECV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BIY CL34 CL1 CL 0 0 N N N N N N 141.136 161.955 121.670 -4.088 -0.488 -0.350 CL34 A1BIY 1  
A1BIY C01  C1  C  0 1 N N N N N N 148.556 162.838 126.043 3.676  -2.146 -0.520 C01  A1BIY 2  
A1BIY N02  N1  N  0 1 N N N N N N 147.684 163.747 125.334 2.810  -1.293 0.298  N02  A1BIY 3  
A1BIY C03  C2  C  0 1 N N N N Y Y 147.329 163.444 123.972 2.554  -0.027 -0.087 C03  A1BIY 4  
A1BIY O04  O1  O  0 1 N N N N Y Y 147.770 162.485 123.453 3.041  0.406  -1.110 O04  A1BIY 5  
A1BIY C05  C3  C  0 1 N N S N Y N 146.432 164.405 123.223 1.664  0.851  0.754  C05  A1BIY 6  
A1BIY N06  N2  N  0 1 N N N Y Y N 147.146 164.808 122.054 1.911  2.261  0.423  N06  A1BIY 7  
A1BIY C30  C4  C  0 1 Y N N N N N 145.109 163.789 122.806 0.221  0.515  0.478  C30  A1BIY 8  
A1BIY C31  C5  C  0 1 Y N N N N N 144.378 163.073 123.723 -0.479 -0.298 1.349  C31  A1BIY 9  
A1BIY C32  C6  C  0 1 Y N N N N N 143.178 162.520 123.369 -1.802 -0.606 1.096  C32  A1BIY 10 
A1BIY C33  C7  C  0 1 Y N N N N N 142.700 162.693 122.099 -2.426 -0.101 -0.031 C33  A1BIY 11 
A1BIY C35  C8  C  0 1 Y N N N N N 143.417 163.417 121.177 -1.725 0.713  -0.903 C35  A1BIY 12 
A1BIY C36  C9  C  0 1 Y N N N N N 144.626 163.972 121.532 -0.404 1.025  -0.645 C36  A1BIY 13 
A1BIY H1   H1  H  0 1 N N N N N N 148.726 163.213 127.063 3.765  -3.127 -0.052 H1   A1BIY 14 
A1BIY H2   H2  H  0 1 N N N N N N 148.088 161.844 126.092 3.243  -2.255 -1.514 H2   A1BIY 15 
A1BIY H3   H3  H  0 1 N N N N N N 149.518 162.765 125.514 4.663  -1.691 -0.601 H3   A1BIY 16 
A1BIY H4   H4  H  0 1 N N N N N N 147.334 164.570 125.781 2.421  -1.639 1.116  H4   A1BIY 17 
A1BIY H5   H5  H  0 1 N N N N Y N 146.232 165.277 123.862 1.880  0.683  1.810  H5   A1BIY 18 
A1BIY H    H7  H  0 1 N N N Y Y N 148.020 165.215 122.320 1.718  2.442  -0.551 H    A1BIY 19 
A1BIY H8   H8  H  0 1 N Y N Y Y N 147.313 164.011 121.474 1.373  2.872  1.018  H8   A1BIY 20 
A1BIY H9   H9  H  0 1 N N N N N N 144.753 162.946 124.728 0.009  -0.693 2.228  H9   A1BIY 21 
A1BIY H10  H10 H  0 1 N N N N N N 142.610 161.949 124.089 -2.348 -1.242 1.777  H10  A1BIY 22 
A1BIY H11  H11 H  0 1 N N N N N N 143.033 163.550 120.176 -2.214 1.112  -1.780 H11  A1BIY 23 
A1BIY H12  H12 H  0 1 N N N N N N 145.191 164.548 120.814 0.143  1.661  -1.326 H12  A1BIY 24 
# 
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 
A1BIY C35  C36 DOUB Y N 1  
A1BIY C35  C33 SING Y N 2  
A1BIY C36  C30 SING Y N 3  
A1BIY CL34 C33 SING N N 4  
A1BIY N06  C05 SING N N 5  
A1BIY C33  C32 DOUB Y N 6  
A1BIY C30  C05 SING N N 7  
A1BIY C30  C31 DOUB Y N 8  
A1BIY C05  C03 SING N N 9  
A1BIY C32  C31 SING Y N 10 
A1BIY O04  C03 DOUB N N 11 
A1BIY C03  N02 SING N N 12 
A1BIY N02  C01 SING N N 13 
A1BIY C01  H1  SING N N 14 
A1BIY C01  H2  SING N N 15 
A1BIY C01  H3  SING N N 16 
A1BIY N02  H4  SING N N 17 
A1BIY C05  H5  SING N N 18 
A1BIY N06  H   SING N N 19 
A1BIY N06  H8  SING N N 20 
A1BIY C31  H9  SING N N 21 
A1BIY C32  H10 SING N N 22 
A1BIY C35  H11 SING N N 23 
A1BIY C36  H12 SING N N 24 
# 
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 
A1BIY SMILES           ACDLabs              14.52   "NC(c1ccc(Cl)cc1)C(=O)NC"                                                                   
A1BIY InChI            InChI                1.06    "InChI=1S/C9H11ClN2O/c1-12-9(13)8(11)6-2-4-7(10)5-3-6/h2-5,8H,11H2,1H3,(H,12,13)/t8-/m0/s1" 
A1BIY InChIKey         InChI                1.06    YSGQKDVWEMDTDS-QMMMGPOBSA-N                                                                 
A1BIY SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@@H](N)c1ccc(Cl)cc1"                                                              
A1BIY SMILES           CACTVS               3.385   "CNC(=O)[CH](N)c1ccc(Cl)cc1"                                                                
A1BIY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)[C@H](c1ccc(cc1)Cl)N"                                                               
A1BIY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC(=O)C(c1ccc(cc1)Cl)N"                                                                   
# 
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 
A1BIY "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-amino-2-(4-chlorophenyl)-N-methylacetamide"          
A1BIY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-2-(4-chlorophenyl)-~{N}-methyl-ethanamide" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BIY 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           ? 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIY "Create component" 2024-12-02 RCSB 
A1BIY "Modify PCM"       2024-12-09 RCSB 
A1BIY "Initial release"  2025-09-24 RCSB 
# 
