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 #