data_A1ABG
# 
_chem_comp.id                                    A1ABG 
_chem_comp.name                                  "N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        271.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ABG 
_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        7GT0 
_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 
A1ABG C10  C1  C 0 1 Y N N N N N -52.820 25.040 -6.851 4.674  1.341  0.601  C10  A1ABG 1  
A1ABG C13  C2  C 0 1 N N N N N N -53.611 30.532 -6.411 -0.821 0.580  1.019  C13  A1ABG 2  
A1ABG C15  C3  C 0 1 Y N N N N N -52.526 32.653 -7.487 -3.211 -0.114 0.682  C15  A1ABG 3  
A1ABG C17  C4  C 0 1 Y N N N N N -53.929 34.310 -8.676 -4.668 1.298  -0.576 C17  A1ABG 4  
A1ABG C01  C5  C 0 1 N N N N N N -56.120 31.991 -3.046 -0.716 -3.639 0.981  C01  A1ABG 5  
A1ABG C03  C6  C 0 1 N N N N N N -55.791 30.362 -4.971 -0.005 -1.502 0.051  C03  A1ABG 6  
A1ABG C06  C7  C 0 1 N N N N N N -55.389 28.677 -6.994 0.771  0.576  -0.957 C06  A1ABG 7  
A1ABG C07  C8  C 0 1 Y N N N N N -54.492 27.372 -6.970 2.148  0.846  -0.407 C07  A1ABG 8  
A1ABG C08  C9  C 0 1 Y N N N N N -54.706 26.290 -7.850 2.397  2.013  0.291  C08  A1ABG 9  
A1ABG C09  C10 C 0 1 Y N N N N N -53.878 25.129 -7.784 3.658  2.258  0.800  C09  A1ABG 10 
A1ABG C11  C11 C 0 1 Y N N N N N -52.600 26.143 -5.968 4.428  0.180  -0.107 C11  A1ABG 11 
A1ABG C12  C12 C 0 1 Y N N N N N -53.420 27.271 -6.031 3.165  -0.068 -0.611 C12  A1ABG 12 
A1ABG C14  C13 C 0 1 Y N N N N N -53.693 31.880 -7.215 -2.203 0.812  0.465  C14  A1ABG 13 
A1ABG C16  C14 C 0 1 Y N N N N N -52.649 33.880 -8.227 -4.466 0.139  0.149  C16  A1ABG 14 
A1ABG C19  C15 C 0 1 Y N N N N N -54.938 32.369 -7.692 -2.480 1.952  -0.267 C19  A1ABG 15 
A1ABG N02  N1  N 0 1 N N N N N N -55.310 31.440 -4.189 -0.730 -2.174 0.967  N02  A1ABG 16 
A1ABG N05  N2  N 0 1 N N N N N N -54.953 29.875 -6.062 -0.018 -0.154 0.038  N05  A1ABG 17 
A1ABG N18  N3  N 0 1 Y N N N N N -55.038 33.546 -8.395 -3.688 2.162  -0.754 N18  A1ABG 18 
A1ABG S04  S1  S 0 1 N N N N N N -57.260 29.683 -4.609 0.933  -2.360 -1.095 S04  A1ABG 19 
A1ABG H101 H1  H 0 0 N N N N N N -52.194 24.161 -6.806 5.661  1.535  0.995  H101 A1ABG 20 
A1ABG H132 H2  H 0 0 N N N N N N -53.032 29.816 -7.013 -0.348 1.539  1.231  H132 A1ABG 21 
A1ABG H131 H3  H 0 0 N N N N N N -53.080 30.734 -5.469 -0.891 -0.001 1.939  H131 A1ABG 22 
A1ABG H151 H4  H 0 0 N N N N N N -51.559 32.320 -7.141 -3.023 -1.013 1.249  H151 A1ABG 23 
A1ABG H171 H5  H 0 0 N N N N N N -54.029 35.230 -9.233 -5.643 1.505  -0.991 H171 A1ABG 24 
A1ABG H012 H6  H 0 0 N N N N N N -55.571 32.818 -2.572 -1.084 -4.015 0.026  H012 A1ABG 25 
A1ABG H013 H7  H 0 0 N N N N N N -57.084 32.360 -3.425 0.303  -3.991 1.143  H013 A1ABG 26 
A1ABG H011 H8  H 0 0 N N N N N N -56.297 31.197 -2.306 -1.357 -4.001 1.785  H011 A1ABG 27 
A1ABG H062 H9  H 0 0 N N N N N N -55.400 29.051 -8.028 0.280  1.522  -1.187 H062 A1ABG 28 
A1ABG H061 H10 H 0 0 N N N N N N -56.407 28.383 -6.699 0.853  -0.021 -1.865 H061 A1ABG 29 
A1ABG H081 H11 H 0 0 N N N N N N -55.502 26.341 -8.579 1.603  2.729  0.447  H081 A1ABG 30 
A1ABG H091 H12 H 0 0 N N N N N N -54.063 24.305 -8.458 3.851  3.165  1.353  H091 A1ABG 31 
A1ABG H111 H13 H 0 0 N N N N N N -51.795 26.103 -5.249 5.222  -0.534 -0.266 H111 A1ABG 32 
A1ABG H121 H14 H 0 0 N N N N N N -53.239 28.090 -5.351 2.970  -0.979 -1.157 H121 A1ABG 33 
A1ABG H161 H15 H 0 0 N N N N N N -51.772 34.473 -8.441 -5.275 -0.561 0.298  H161 A1ABG 34 
A1ABG H191 H16 H 0 0 N N N N N N -55.834 31.799 -7.496 -1.700 2.678  -0.440 H191 A1ABG 35 
A1ABG H021 H17 H 0 0 N N N N N N -54.419 31.841 -4.399 -1.262 -1.688 1.616  H021 A1ABG 36 
# 
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 
A1ABG C17 N18  DOUB Y N 1  
A1ABG C17 C16  SING Y N 2  
A1ABG N18 C19  SING Y N 3  
A1ABG C16 C15  DOUB Y N 4  
A1ABG C08 C09  DOUB Y N 5  
A1ABG C08 C07  SING Y N 6  
A1ABG C09 C10  SING Y N 7  
A1ABG C19 C14  DOUB Y N 8  
A1ABG C15 C14  SING Y N 9  
A1ABG C14 C13  SING N N 10 
A1ABG C06 C07  SING N N 11 
A1ABG C06 N05  SING N N 12 
A1ABG C07 C12  DOUB Y N 13 
A1ABG C10 C11  DOUB Y N 14 
A1ABG C13 N05  SING N N 15 
A1ABG N05 C03  SING N N 16 
A1ABG C12 C11  SING Y N 17 
A1ABG C03 S04  DOUB N N 18 
A1ABG C03 N02  SING N N 19 
A1ABG N02 C01  SING N N 20 
A1ABG C10 H101 SING N N 21 
A1ABG C13 H132 SING N N 22 
A1ABG C13 H131 SING N N 23 
A1ABG C15 H151 SING N N 24 
A1ABG C17 H171 SING N N 25 
A1ABG C01 H012 SING N N 26 
A1ABG C01 H013 SING N N 27 
A1ABG C01 H011 SING N N 28 
A1ABG C06 H062 SING N N 29 
A1ABG C06 H061 SING N N 30 
A1ABG C08 H081 SING N N 31 
A1ABG C09 H091 SING N N 32 
A1ABG C11 H111 SING N N 33 
A1ABG C12 H121 SING N N 34 
A1ABG C16 H161 SING N N 35 
A1ABG C19 H191 SING N N 36 
A1ABG N02 H021 SING N N 37 
# 
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 
A1ABG SMILES           ACDLabs              12.01 "CNC(=S)N(Cc1ccccc1)Cc1cccnc1"                                                                           
A1ABG InChI            InChI                1.06  "InChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19)" 
A1ABG InChIKey         InChI                1.06  DSMRJWBOXYJVMG-UHFFFAOYSA-N                                                                              
A1ABG SMILES_CANONICAL CACTVS               3.385 "CNC(=S)N(Cc1ccccc1)Cc2cccnc2"                                                                           
A1ABG SMILES           CACTVS               3.385 "CNC(=S)N(Cc1ccccc1)Cc2cccnc2"                                                                           
A1ABG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=S)N(Cc1ccccc1)Cc2cccnc2"                                                                           
A1ABG SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=S)N(Cc1ccccc1)Cc2cccnc2"                                                                           
# 
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 
A1ABG "SYSTEMATIC NAME" ACDLabs              12.01 "N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea"      
A1ABG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methyl-1-(phenylmethyl)-1-(pyridin-3-ylmethyl)thiourea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ABG "Create component" 2024-01-04 RCSB 
A1ABG "Initial release"  2024-01-24 RCSB 
# 
