data_VY8
# 
_chem_comp.id                                    VY8 
_chem_comp.name                                  "1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-13 
_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                        253.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VY8 
_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        8ORC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
VY8 C10  C1  C 0 1 Y N N N N N 27.004 19.513 13.005 -2.043 0.110  -0.425 C10  VY8 1  
VY8 C13  C2  C 0 1 N N N N N N 27.381 18.528 16.502 -4.281 -2.663 0.453  C13  VY8 2  
VY8 C15  C3  C 0 1 Y N N N N N 24.666 20.660 14.087 -4.473 1.387  -0.056 C15  VY8 3  
VY8 C17  C4  C 0 1 Y N N N N N 26.163 20.328 12.246 -2.139 1.484  -0.591 C17  VY8 4  
VY8 C11  C5  C 0 1 Y N N N N N 26.644 19.288 14.350 -3.172 -0.626 -0.072 C11  VY8 5  
VY8 C14  C6  C 0 1 Y N N N N N 25.480 19.853 14.875 -4.385 0.017  0.111  C14  VY8 6  
VY8 C16  C7  C 0 1 Y N N N N N 25.013 20.895 12.766 -3.353 2.118  -0.407 C16  VY8 7  
VY8 C02  C8  C 0 1 N N N N N N 29.400 19.590 12.401 0.313  -0.007 -0.104 C02  VY8 8  
VY8 C04  C9  C 0 1 N N N N N N 30.736 21.686 12.948 2.733  0.010  0.177  C04  VY8 9  
VY8 C05  C10 C 0 1 N N N N N N 30.790 22.687 11.742 3.939  -0.809 -0.287 C05  VY8 10 
VY8 C07  C11 C 0 1 N N N N N N 30.004 21.840 9.534  6.317  -1.120 0.047  C07  VY8 11 
VY8 C08  C12 C 0 1 N N N N N N 32.302 22.614 9.748  5.421  1.106  -0.280 C08  VY8 12 
VY8 N03  N1  N 0 1 N N N N N N 29.477 20.881 12.940 1.507  -0.566 -0.381 N03  VY8 13 
VY8 N06  N2  N 0 1 N N N N N N 31.160 21.945 10.486 5.169  -0.232 0.272  N06  VY8 14 
VY8 N09  N3  N 0 1 N N N N N N 28.177 18.945 12.447 -0.815 -0.536 -0.617 N09  VY8 15 
VY8 O12  O1  O 0 1 N N N N N N 27.466 18.473 15.103 -3.083 -1.973 0.091  O12  VY8 16 
VY8 S01  S1  S 0 1 N N N N N N 30.765 18.900 11.728 0.229  1.378  0.900  S01  VY8 17 
VY8 H133 H1  H 0 0 N N N N N N 28.099 17.820 16.942 -4.072 -3.728 0.552  H133 VY8 18 
VY8 H131 H2  H 0 0 N N N N N N 27.615 19.547 16.844 -4.650 -2.276 1.403  H131 VY8 19 
VY8 H132 H3  H 0 0 N N N N N N 26.362 18.260 16.818 -5.036 -2.511 -0.319 H132 VY8 20 
VY8 H151 H4  H 0 0 N N N N N N 23.771 21.100 14.501 -5.420 1.887  0.087  H151 VY8 21 
VY8 H171 H5  H 0 0 N N N N N N 26.419 20.523 11.215 -1.266 2.057  -0.865 H171 VY8 22 
VY8 H141 H6  H 0 0 N N N N N N 25.209 19.662 15.903 -5.261 -0.551 0.385  H141 VY8 23 
VY8 H161 H7  H 0 0 N N N N N N 24.388 21.519 12.144 -3.427 3.188  -0.537 H161 VY8 24 
VY8 H041 H8  H 0 0 N N N N N N 31.596 21.004 12.884 2.680  -0.008 1.266  H041 VY8 25 
VY8 H042 H9  H 0 0 N N N N N N 30.789 22.256 13.887 2.840  1.039  -0.165 H042 VY8 26 
VY8 H052 H10 H 0 0 N N N N N N 31.543 23.463 11.944 3.833  -1.839 0.055  H052 VY8 27 
VY8 H051 H11 H 0 0 N N N N N N 29.804 23.157 11.612 3.992  -0.792 -1.376 H051 VY8 28 
VY8 H071 H12 H 0 0 N N N N N N 29.155 21.357 10.039 7.214  -0.668 0.471  H071 VY8 29 
VY8 H073 H13 H 0 0 N N N N N N 29.709 22.847 9.203  6.133  -2.081 0.526  H073 VY8 30 
VY8 H072 H14 H 0 0 N N N N N N 30.301 21.239 8.662  6.457  -1.268 -1.024 H072 VY8 31 
VY8 H083 H15 H 0 0 N N N N N N 33.169 22.707 10.419 5.597  1.028  -1.353 H083 VY8 32 
VY8 H081 H16 H 0 0 N N N N N N 32.579 22.007 8.874  4.555  1.742  -0.100 H081 VY8 33 
VY8 H082 H17 H 0 0 N N N N N N 31.987 23.614 9.415  6.297  1.539  0.202  H082 VY8 34 
VY8 H031 H18 H 0 0 N N N N N N 28.652 21.282 13.338 1.555  -1.351 -0.949 H031 VY8 35 
VY8 H091 H20 H 0 0 N N N N N N 28.117 18.023 12.064 -0.776 -1.365 -1.120 H091 VY8 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 
VY8 C07 N06  SING N N 1  
VY8 C08 N06  SING N N 2  
VY8 N06 C05  SING N N 3  
VY8 S01 C02  DOUB N N 4  
VY8 C05 C04  SING N N 5  
VY8 C17 C16  DOUB Y N 6  
VY8 C17 C10  SING Y N 7  
VY8 C02 N09  SING N N 8  
VY8 C02 N03  SING N N 9  
VY8 N09 C10  SING N N 10 
VY8 C16 C15  SING Y N 11 
VY8 N03 C04  SING N N 12 
VY8 C10 C11  DOUB Y N 13 
VY8 C15 C14  DOUB Y N 14 
VY8 C11 C14  SING Y N 15 
VY8 C11 O12  SING N N 16 
VY8 O12 C13  SING N N 17 
VY8 C13 H133 SING N N 18 
VY8 C13 H131 SING N N 19 
VY8 C13 H132 SING N N 20 
VY8 C15 H151 SING N N 21 
VY8 C17 H171 SING N N 22 
VY8 C14 H141 SING N N 23 
VY8 C16 H161 SING N N 24 
VY8 C04 H041 SING N N 25 
VY8 C04 H042 SING N N 26 
VY8 C05 H052 SING N N 27 
VY8 C05 H051 SING N N 28 
VY8 C07 H071 SING N N 29 
VY8 C07 H073 SING N N 30 
VY8 C07 H072 SING N N 31 
VY8 C08 H083 SING N N 32 
VY8 C08 H081 SING N N 33 
VY8 C08 H082 SING N N 34 
VY8 N03 H031 SING N N 35 
VY8 N09 H091 SING N N 36 
# 
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 
VY8 InChI            InChI                1.06  "InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)" 
VY8 InChIKey         InChI                1.06  WGGARZSAXKSVFS-UHFFFAOYSA-N                                                                         
VY8 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1NC(=S)NCCN(C)C"                                                                          
VY8 SMILES           CACTVS               3.385 "COc1ccccc1NC(=S)NCCN(C)C"                                                                          
VY8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCNC(=S)Nc1ccccc1OC"                                                                          
VY8 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCNC(=S)Nc1ccccc1OC"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           VY8 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)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 
VY8 "Create component" 2023-04-13 PDBE 
VY8 "Initial release"  2024-04-24 RCSB 
# 
