data_A1ANB
# 
_chem_comp.id                                    A1ANB 
_chem_comp.name                                  "2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        193.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANB 
_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        7H4D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ANB C4  C1  C 0 1 N N N N N N 8.161  11.502 25.136 0.050  -2.317 0.678  C4  A1ANB 1  
A1ANB C5  C2  C 0 1 Y N N N N N 9.534  12.684 23.359 -0.273 0.162  0.467  C5  A1ANB 2  
A1ANB C6  C3  C 0 1 N N N N N N 7.796  14.168 22.490 2.047  0.068  -0.050 C6  A1ANB 3  
A1ANB C7  C4  C 0 1 N N N N N N 7.621  15.655 22.281 3.489  0.135  0.382  C7  A1ANB 4  
A1ANB C8  C5  C 0 1 Y N N N N N 10.606 12.728 22.462 -1.070 1.267  0.193  C8  A1ANB 5  
A1ANB C10 C6  C 0 1 Y N N N N N 11.339 11.563 22.260 -2.391 1.091  -0.168 C10 A1ANB 6  
A1ANB N   N1  N 0 1 N N N N N N 8.665  13.807 23.461 1.066  0.337  0.834  N   A1ANB 7  
A1ANB C   C7  C 0 1 N N N N N N 11.793 9.110  22.607 -4.363 -0.371 -0.653 C   A1ANB 8  
A1ANB O   O1  O 0 1 N N N N N N 7.173  13.372 21.790 1.769  -0.227 -1.193 O   A1ANB 9  
A1ANB C1  C8  C 0 1 Y N N N N N 11.042 10.379 22.919 -2.921 -0.183 -0.257 C1  A1ANB 10 
A1ANB C2  C9  C 0 1 Y N N N N N 10.000 10.387 23.836 -2.131 -1.285 0.014  C2  A1ANB 11 
A1ANB C3  C10 C 0 1 Y N N N N N 9.238  11.525 24.082 -0.810 -1.115 0.382  C3  A1ANB 12 
A1ANB C9  C11 C 0 1 N N N N N N 10.985 13.990 21.730 -0.493 2.655  0.291  C9  A1ANB 13 
A1ANB O1  O2  O 0 1 N N N N N N 7.424  16.341 23.503 4.333  -0.188 -0.725 O1  A1ANB 14 
A1ANB H5  H1  H 0 1 N N N N N N 8.592  11.786 26.107 0.465  -2.704 -0.253 H5  A1ANB 15 
A1ANB H4  H2  H 0 1 N N N N N N 7.367  12.214 24.865 0.862  -2.026 1.344  H4  A1ANB 16 
A1ANB H6  H3  H 0 1 N N N N N N 7.737  10.489 25.205 -0.554 -3.088 1.155  H6  A1ANB 17 
A1ANB H8  H4  H 0 1 N N N N N N 8.522  16.053 21.791 3.718  1.142  0.731  H8  A1ANB 18 
A1ANB H9  H5  H 0 1 N N N N N N 6.747  15.823 21.634 3.660  -0.577 1.189  H9  A1ANB 19 
A1ANB H14 H6  H 0 1 N N N N N N 12.167 11.581 21.567 -3.011 1.949  -0.381 H14 A1ANB 20 
A1ANB H7  H7  H 0 1 N N N N N N 8.699  14.358 24.295 1.288  0.652  1.724  H7  A1ANB 21 
A1ANB H1  H8  H 0 1 N N N N N N 11.291 8.579  21.784 -4.988 -0.372 0.241  H1  A1ANB 22 
A1ANB H2  H9  H 0 1 N N N N N N 12.823 9.357  22.310 -4.669 0.443  -1.310 H2  A1ANB 23 
A1ANB H   H10 H 0 1 N N N N N N 11.813 8.467  23.499 -4.476 -1.321 -1.175 H   A1ANB 24 
A1ANB H3  H11 H 0 1 N N N N N N 9.773  9.480  24.376 -2.548 -2.279 -0.057 H3  A1ANB 25 
A1ANB H12 H12 H 0 1 N N N N N N 11.712 14.558 22.329 -0.077 2.945  -0.674 H12 A1ANB 26 
A1ANB H11 H13 H 0 1 N N N N N N 11.433 13.730 20.759 -1.279 3.356  0.573  H11 A1ANB 27 
A1ANB H13 H14 H 0 1 N N N N N N 10.086 14.603 21.567 0.294  2.670  1.045  H13 A1ANB 28 
A1ANB H10 H15 H 0 1 N N N N N N 7.318  17.269 23.332 5.278  -0.165 -0.519 H10 A1ANB 29 
# 
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 
A1ANB C   C1  SING N N 1  
A1ANB C1  C2  DOUB Y N 2  
A1ANB C2  C3  SING Y N 3  
A1ANB C4  C3  SING N N 4  
A1ANB C3  C5  DOUB Y N 5  
A1ANB C5  N   SING N N 6  
A1ANB N   C6  SING N N 7  
A1ANB C6  O   DOUB N N 8  
A1ANB C7  C6  SING N N 9  
A1ANB O1  C7  SING N N 10 
A1ANB C8  C5  SING Y N 11 
A1ANB C9  C8  SING N N 12 
A1ANB C10 C8  DOUB Y N 13 
A1ANB C1  C10 SING Y N 14 
A1ANB C4  H5  SING N N 15 
A1ANB C4  H4  SING N N 16 
A1ANB C4  H6  SING N N 17 
A1ANB C7  H8  SING N N 18 
A1ANB C7  H9  SING N N 19 
A1ANB C10 H14 SING N N 20 
A1ANB N   H7  SING N N 21 
A1ANB C   H1  SING N N 22 
A1ANB C   H2  SING N N 23 
A1ANB C   H   SING N N 24 
A1ANB C2  H3  SING N N 25 
A1ANB C9  H12 SING N N 26 
A1ANB C9  H11 SING N N 27 
A1ANB C9  H13 SING N N 28 
A1ANB O1  H10 SING N N 29 
# 
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 
A1ANB SMILES           ACDLabs              12.01 "O=C(Nc1c(C)cc(C)cc1C)CO"                                                             
A1ANB InChI            InChI                1.06  "InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)" 
A1ANB InChIKey         InChI                1.06  XXCOYYOVKYXTIE-UHFFFAOYSA-N                                                           
A1ANB SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(NC(=O)CO)c(C)c1"                                                           
A1ANB SMILES           CACTVS               3.385 "Cc1cc(C)c(NC(=O)CO)c(C)c1"                                                           
A1ANB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)NC(=O)CO)C"                                                           
A1ANB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c(c1)C)NC(=O)CO)C"                                                           
# 
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 
A1ANB "SYSTEMATIC NAME" ACDLabs              12.01 "2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide"      
A1ANB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-oxidanyl-~{N}-(2,4,6-trimethylphenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANB "Create component" 2024-04-15 RCSB 
A1ANB "Initial release"  2024-04-24 RCSB 
# 
