data_A1AJ5
# 
_chem_comp.id                                    A1AJ5 
_chem_comp.name                                  "(1S)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        188.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ5 
_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        7H2E 
_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 
A1AJ5 N1  N1  N 0 1 Y N N N N N -7.280  9.418  -26.215 0.162  -0.402 0.096  N1  A1AJ5 1  
A1AJ5 N3  N2  N 0 1 Y N N N N N -5.421  8.361  -26.068 -1.625 -1.520 0.216  N3  A1AJ5 2  
A1AJ5 C4  C1  C 0 1 Y N N N N N -8.572  9.667  -26.763 1.527  -0.092 0.017  C4  A1AJ5 3  
A1AJ5 C5  C2  C 0 1 Y N N N N N -9.271  8.632  -27.367 2.471  -1.109 -0.012 C5  A1AJ5 4  
A1AJ5 C6  C3  C 0 1 Y N N N N N -10.579 8.836  -27.769 3.815  -0.800 -0.091 C6  A1AJ5 5  
A1AJ5 C7  C4  C 0 1 Y N N N N N -11.183 10.059 -27.574 4.220  0.521  -0.141 C7  A1AJ5 6  
A1AJ5 C8  C5  C 0 1 Y N N N N N -10.471 11.098 -27.014 3.282  1.537  -0.112 C8  A1AJ5 7  
A1AJ5 N   N3  N 0 1 N N N N N N -4.672  7.328  -23.489 -3.388 1.756  0.142  N   A1AJ5 8  
A1AJ5 C1  C6  C 0 1 N N S N N N -4.690  8.774  -23.740 -3.407 0.294  0.285  C1  A1AJ5 9  
A1AJ5 C   C7  C 0 1 N N N N N N -3.302  9.227  -24.178 -4.236 -0.318 -0.846 C   A1AJ5 10 
A1AJ5 C2  C8  C 0 1 Y N N N N N -5.641  8.989  -24.882 -1.997 -0.235 0.217  C2  A1AJ5 11 
A1AJ5 N2  N4  N 0 1 Y N N N N N -6.410  8.630  -26.887 -0.342 -1.586 0.149  N2  A1AJ5 12 
A1AJ5 C3  C9  C 0 1 Y N N N N N -6.813  9.683  -24.975 -0.861 0.495  0.137  C3  A1AJ5 13 
A1AJ5 C9  C10 C 0 1 Y N N N N N -9.162  10.913 -26.609 1.937  1.234  -0.039 C9  A1AJ5 14 
A1AJ5 H7  H1  H 0 1 N N N N N N -8.797  7.674  -27.522 2.155  -2.141 0.028  H7  A1AJ5 15 
A1AJ5 H8  H2  H 0 1 N N N N N N -11.129 8.033  -28.238 4.550  -1.591 -0.112 H8  A1AJ5 16 
A1AJ5 H9  H3  H 0 1 N N N N N N -12.214 10.204 -27.860 5.272  0.760  -0.203 H9  A1AJ5 17 
A1AJ5 H10 H4  H 0 1 N N N N N N -10.939 12.064 -26.891 3.602  2.568  -0.152 H10 A1AJ5 18 
A1AJ5 H4  H5  H 0 1 N N N N N N -5.581  7.028  -23.201 -4.322 2.136  0.184  H4  A1AJ5 19 
A1AJ5 H12 H6  H 0 1 N N N N N N -4.412  6.848  -24.327 -2.793 2.180  0.839  H12 A1AJ5 20 
A1AJ5 H3  H8  H 0 1 N N N N N N -5.015  9.332  -22.849 -3.849 0.029  1.245  H3  A1AJ5 21 
A1AJ5 H2  H9  H 0 1 N N N N N N -3.312  10.311 -24.367 -5.256 0.065  -0.797 H2  A1AJ5 22 
A1AJ5 H   H10 H 0 1 N N N N N N -2.575  9.000  -23.384 -3.794 -0.052 -1.806 H   A1AJ5 23 
A1AJ5 H1  H11 H 0 1 N N N N N N -3.017  8.697  -25.099 -4.251 -1.403 -0.740 H1  A1AJ5 24 
A1AJ5 H6  H12 H 0 1 N N N N N N -7.268  10.308 -24.221 -0.781 1.572  0.115  H6  A1AJ5 25 
A1AJ5 H11 H13 H 0 1 N N N N N N -8.604  11.731 -26.177 1.204  2.027  -0.017 H11 A1AJ5 26 
# 
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 
A1AJ5 C  C1  SING N N 1  
A1AJ5 C1 N   SING N N 2  
A1AJ5 C2 C1  SING N N 3  
A1AJ5 C2 C3  DOUB Y N 4  
A1AJ5 C3 N1  SING Y N 5  
A1AJ5 N1 N2  SING Y N 6  
A1AJ5 N2 N3  DOUB Y N 7  
A1AJ5 N3 C2  SING Y N 8  
A1AJ5 C4 N1  SING N N 9  
A1AJ5 C4 C5  DOUB Y N 10 
A1AJ5 C5 C6  SING Y N 11 
A1AJ5 C6 C7  DOUB Y N 12 
A1AJ5 C7 C8  SING Y N 13 
A1AJ5 C8 C9  DOUB Y N 14 
A1AJ5 C9 C4  SING Y N 15 
A1AJ5 C5 H7  SING N N 16 
A1AJ5 C6 H8  SING N N 17 
A1AJ5 C7 H9  SING N N 18 
A1AJ5 C8 H10 SING N N 19 
A1AJ5 N  H4  SING N N 20 
A1AJ5 N  H12 SING N N 21 
A1AJ5 C1 H3  SING N N 22 
A1AJ5 C  H2  SING N N 23 
A1AJ5 C  H   SING N N 24 
A1AJ5 C  H1  SING N N 25 
A1AJ5 C3 H6  SING N N 26 
A1AJ5 C9 H11 SING N N 27 
# 
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 
A1AJ5 SMILES           ACDLabs              12.01 "CC(N)c1cn(nn1)c1ccccc1"                                                            
A1AJ5 InChI            InChI                1.06  "InChI=1S/C10H12N4/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9/h2-8H,11H2,1H3/t8-/m0/s1" 
A1AJ5 InChIKey         InChI                1.06  WHLMWNCAOOBOTJ-QMMMGPOBSA-N                                                         
A1AJ5 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N)c1cn(nn1)c2ccccc2"                                                        
A1AJ5 SMILES           CACTVS               3.385 "C[CH](N)c1cn(nn1)c2ccccc2"                                                         
A1AJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cn(nn1)c2ccccc2)N"                                                       
A1AJ5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cn(nn1)c2ccccc2)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 
A1AJ5 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine" 
A1AJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-1-(1-phenyl-1,2,3-triazol-4-yl)ethanamine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJ5 "Create component" 2024-04-03 RCSB 
A1AJ5 "Initial release"  2024-05-08 RCSB 
# 
