data_A1A31
# 
_chem_comp.id                                    A1A31 
_chem_comp.name                                  "(2R)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        140.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A31 
_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        7HGX 
_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 
A1A31 N1  N1  N 0 1 Y N N N N N 16.328 -39.505 20.958 2.401  -0.376 0.271  N1  A1A31 1  
A1A31 C4  C1  C 0 1 Y N N N N N 16.525 -38.310 21.617 2.493  0.956  0.407  C4  A1A31 2  
A1A31 C5  C2  C 0 1 Y N N N N N 16.473 -39.224 19.673 1.214  -0.682 -0.175 C5  A1A31 3  
A1A31 C6  C3  C 0 1 N N N N N N 16.340 -40.197 18.559 0.714  -2.075 -0.459 C6  A1A31 4  
A1A31 O   O1  O 0 1 N N N N N N 14.922 -36.014 18.529 -1.715 -0.962 0.854  O   A1A31 5  
A1A31 C1  C4  C 0 1 N N R N N N 16.266 -35.892 18.070 -1.839 0.369  0.348  C1  A1A31 6  
A1A31 C   C5  C 0 1 N N N N N N 16.230 -35.469 16.636 -3.274 0.601  -0.131 C   A1A31 7  
A1A31 C2  C6  C 0 1 N N N N N N 17.023 -37.205 18.215 -0.873 0.561  -0.822 C2  A1A31 8  
A1A31 N   N2  N 0 1 Y N N N N N 16.765 -37.897 19.485 0.506  0.457  -0.340 N   A1A31 9  
A1A31 C3  C7  C 0 1 Y N N N N N 16.789 -37.313 20.734 1.318  1.495  0.030  C3  A1A31 10 
A1A31 H8  H1  H 0 1 N N N N N N 16.476 -38.184 22.689 3.358  1.500  0.757  H8  A1A31 11 
A1A31 H11 H2  H 0 1 N N N N N N 16.102 -41.191 18.966 0.250  -2.485 0.438  H11 A1A31 12 
A1A31 H10 H3  H 0 1 N N N N N N 15.533 -39.874 17.885 -0.020 -2.041 -1.265 H10 A1A31 13 
A1A31 H9  H4  H 0 1 N N N N N N 17.287 -40.247 18.001 1.551  -2.707 -0.757 H9  A1A31 14 
A1A31 H4  H5  H 0 1 N N N N N N 14.921 -36.283 19.440 -1.914 -1.650 0.205  H4  A1A31 15 
A1A31 H3  H6  H 0 1 N N N N N N 16.790 -35.121 18.654 -1.600 1.082  1.138  H3  A1A31 16 
A1A31 H2  H7  H 0 1 N N N N N N 17.258 -35.368 16.257 -3.962 0.464  0.703  H2  A1A31 17 
A1A31 H1  H8  H 0 1 N N N N N N 15.694 -36.226 16.044 -3.368 1.616  -0.517 H1  A1A31 18 
A1A31 H   H9  H 0 1 N N N N N N 15.711 -34.503 16.552 -3.513 -0.112 -0.920 H   A1A31 19 
A1A31 H6  H10 H 0 1 N N N N N N 16.726 -37.870 17.390 -1.054 -0.208 -1.573 H6  A1A31 20 
A1A31 H5  H11 H 0 1 N N N N N N 18.100 -36.994 18.147 -1.030 1.545  -1.265 H5  A1A31 21 
A1A31 H7  H12 H 0 1 N N N N N N 16.979 -36.275 20.963 1.065  2.545  0.020  H7  A1A31 22 
# 
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 
A1A31 C  C1  SING N N 1  
A1A31 C1 O   SING N N 2  
A1A31 C2 C1  SING N N 3  
A1A31 N  C2  SING N N 4  
A1A31 N  C3  SING Y N 5  
A1A31 C3 C4  DOUB Y N 6  
A1A31 C4 N1  SING Y N 7  
A1A31 N1 C5  DOUB Y N 8  
A1A31 C5 N   SING Y N 9  
A1A31 C6 C5  SING N N 10 
A1A31 C4 H8  SING N N 11 
A1A31 C6 H11 SING N N 12 
A1A31 C6 H10 SING N N 13 
A1A31 C6 H9  SING N N 14 
A1A31 O  H4  SING N N 15 
A1A31 C1 H3  SING N N 16 
A1A31 C  H2  SING N N 17 
A1A31 C  H1  SING N N 18 
A1A31 C  H   SING N N 19 
A1A31 C2 H6  SING N N 20 
A1A31 C2 H5  SING N N 21 
A1A31 C3 H7  SING N N 22 
# 
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 
A1A31 SMILES           ACDLabs              14.52   "Cc1nccn1CC(O)C"                                                           
A1A31 InChI            InChI                1.06    "InChI=1S/C7H12N2O/c1-6(10)5-9-4-3-8-7(9)2/h3-4,6,10H,5H2,1-2H3/t6-/m1/s1" 
A1A31 InChIKey         InChI                1.06    VUFBCWUJICCKDU-ZCFIWIBFSA-N                                                
A1A31 SMILES_CANONICAL CACTVS               3.385   "C[C@@H](O)Cn1ccnc1C"                                                      
A1A31 SMILES           CACTVS               3.385   "C[CH](O)Cn1ccnc1C"                                                        
A1A31 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nccn1C[C@@H](C)O"                                                      
A1A31 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nccn1CC(C)O"                                                           
# 
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 
A1A31 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol" 
A1A31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-1-(2-methylimidazol-1-yl)propan-2-ol"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A31 "Create component" 2024-08-29 RCSB 
A1A31 "Initial release"  2024-11-06 RCSB 
# 
