data_EHY
# 
_chem_comp.id                                    EHY 
_chem_comp.name                                  "N-(2-phenylethyl)-N'-pyridin-3-ylthiourea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-11 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        257.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EHY 
_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        6C3N 
_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.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 
EHY CAB C1  C 0 1 Y N N -15.038 -25.853 21.883 6.204  -0.828 -0.395 CAB EHY 1  
EHY CAC C2  C 0 1 Y N N -14.428 -25.069 20.907 5.586  -0.085 -1.384 CAC EHY 2  
EHY CAD C3  C 0 1 Y N N -14.582 -27.142 22.137 5.644  -0.901 0.866  CAD EHY 3  
EHY CAE C4  C 0 1 Y N N -11.129 -23.566 22.743 -4.899 -1.414 0.266  CAE EHY 4  
EHY CAF C5  C 0 1 Y N N -10.452 -23.485 23.954 -5.855 -0.634 -0.356 CAF EHY 5  
EHY CAG C6  C 0 1 Y N N -13.356 -25.578 20.182 4.408  0.584  -1.111 CAG EHY 6  
EHY CAH C7  C 0 1 Y N N -13.511 -27.649 21.413 4.469  -0.228 1.141  CAH EHY 7  
EHY CAI C8  C 0 1 Y N N -10.464 -23.972 21.585 -3.665 -0.861 0.567  CAI EHY 8  
EHY CAJ C9  C 0 1 Y N N -8.437  -24.233 22.835 -4.447 1.189  -0.398 CAJ EHY 9  
EHY CAK C10 C 0 1 N N N -10.583 -27.050 20.549 1.375  0.326  0.147  CAK EHY 10 
EHY CAL C11 C 0 1 N N N -11.829 -27.372 19.723 2.563  1.241  0.448  CAL EHY 11 
EHY CAP C12 C 0 1 N N N -8.594  -25.728 19.640 -1.058 0.421  0.244  CAP EHY 12 
EHY CAQ C13 C 0 1 Y N N -12.905 -26.870 20.432 3.848  0.511  0.150  CAQ EHY 13 
EHY CAR C14 C 0 1 Y N N -9.120  -24.345 21.624 -3.436 0.470  0.227  CAR EHY 14 
EHY NAM N1  N 0 1 Y N N -9.096  -23.820 24.005 -5.605 0.622  -0.671 NAM EHY 15 
EHY NAN N2  N 0 1 N N N -9.491  -26.741 19.632 0.126  1.035  0.436  NAN EHY 16 
EHY NAO N3  N 0 1 N N N -8.424  -24.699 20.526 -2.206 1.074  0.510  NAO EHY 17 
EHY SAA S1  S 0 1 N N N -7.568  -25.763 18.453 -1.103 -1.188 -0.339 SAA EHY 18 
EHY H1  H1  H 0 1 N N N -15.870 -25.458 22.446 7.123  -1.354 -0.610 H1  EHY 19 
EHY H2  H2  H 0 1 N N N -14.786 -24.069 20.714 6.024  -0.028 -2.370 H2  EHY 20 
EHY H3  H3  H 0 1 N N N -15.059 -27.746 22.894 6.125  -1.485 1.637  H3  EHY 21 
EHY H4  H4  H 0 1 N N N -12.178 -23.313 22.698 -5.113 -2.442 0.520  H4  EHY 22 
EHY H5  H5  H 0 1 N N N -10.969 -23.166 24.847 -6.820 -1.060 -0.589 H5  EHY 23 
EHY H6  H6  H 0 1 N N N -12.875 -24.973 19.428 3.923  1.161  -1.885 H6  EHY 24 
EHY H7  H7  H 0 1 N N N -13.149 -28.647 21.611 4.031  -0.285 2.126  H7  EHY 25 
EHY H8  H8  H 0 1 N N N -10.997 -23.998 20.646 -2.899 -1.447 1.054  H8  EHY 26 
EHY H9  H9  H 0 1 N N N -7.384  -24.468 22.874 -4.280 2.220  -0.671 H9  EHY 27 
EHY H10 H10 H 0 1 N N N -10.314 -27.918 21.169 1.395  0.039  -0.905 H10 EHY 28 
EHY H11 H11 H 0 1 N N N -10.780 -26.184 21.197 1.438  -0.568 0.768  H11 EHY 29 
EHY H12 H12 H 0 1 N N N -11.931 -28.460 19.596 2.501  2.134  -0.173 H12 EHY 30 
EHY H13 H13 H 0 1 N N N -11.766 -26.892 18.735 2.544  1.527  1.500  H13 EHY 31 
EHY H14 H14 H 0 1 N N N -9.389  -27.384 18.873 0.152  1.947  0.766  H14 EHY 32 
EHY H15 H15 H 0 1 N N N -7.646  -24.105 20.323 -2.181 1.963  0.898  H15 EHY 33 
# 
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 
EHY SAA CAP DOUB N N 1  
EHY NAN CAP SING N N 2  
EHY NAN CAK SING N N 3  
EHY CAP NAO SING N N 4  
EHY CAL CAQ SING N N 5  
EHY CAL CAK SING N N 6  
EHY CAG CAQ DOUB Y N 7  
EHY CAG CAC SING Y N 8  
EHY CAQ CAH SING Y N 9  
EHY NAO CAR SING N N 10 
EHY CAC CAB DOUB Y N 11 
EHY CAH CAD DOUB Y N 12 
EHY CAI CAR DOUB Y N 13 
EHY CAI CAE SING Y N 14 
EHY CAR CAJ SING Y N 15 
EHY CAB CAD SING Y N 16 
EHY CAE CAF DOUB Y N 17 
EHY CAJ NAM DOUB Y N 18 
EHY CAF NAM SING Y N 19 
EHY CAB H1  SING N N 20 
EHY CAC H2  SING N N 21 
EHY CAD H3  SING N N 22 
EHY CAE H4  SING N N 23 
EHY CAF H5  SING N N 24 
EHY CAG H6  SING N N 25 
EHY CAH H7  SING N N 26 
EHY CAI H8  SING N N 27 
EHY CAJ H9  SING N N 28 
EHY CAK H10 SING N N 29 
EHY CAK H11 SING N N 30 
EHY CAL H12 SING N N 31 
EHY CAL H13 SING N N 32 
EHY NAN H14 SING N N 33 
EHY NAO H15 SING N N 34 
# 
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 
EHY SMILES           ACDLabs              12.01 "c1ccc(cc1)CCNC(Nc2cccnc2)=S"                                                                            
EHY InChI            InChI                1.03  "InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)" 
EHY InChIKey         InChI                1.03  VMCPIEORRRSZLR-UHFFFAOYSA-N                                                                              
EHY SMILES_CANONICAL CACTVS               3.385 "S=C(NCCc1ccccc1)Nc2cccnc2"                                                                              
EHY SMILES           CACTVS               3.385 "S=C(NCCc1ccccc1)Nc2cccnc2"                                                                              
EHY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=S)Nc2cccnc2"                                                                            
EHY SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCNC(=S)Nc2cccnc2"                                                                            
# 
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 
EHY "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-phenylethyl)-N'-pyridin-3-ylthiourea" 
EHY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(2-phenylethyl)-3-pyridin-3-yl-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 
EHY "Create component"   2018-01-11 RCSB 
EHY "Other modification" 2018-01-16 RCSB 
EHY "Initial release"    2019-01-16 RCSB 
# 
