data_PTU
# 
_chem_comp.id                                    PTU 
_chem_comp.name                                  2-ETHYL-1-PHENYL-ISOTHIOUREA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-ETHYL-N-PHENYL-ISOTHIOUREA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-22 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        180.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PTU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1D1V 
_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 
PTU N1     N1     N 0 1 N N N -0.665 11.499 66.380 -1.858 0.658  0.171  N1     PTU 1  
PTU C      C      C 0 1 N N N -0.212 10.212 66.949 -0.711 0.288  0.830  C      PTU 2  
PTU S      S      S 0 1 N N N 0.780  10.229 68.454 -0.696 0.199  2.590  S      PTU 3  
PTU N2     N2     N 0 1 N N N -0.582 9.091  66.287 0.374  0.000  0.149  N2     PTU 4  
PTU C1     C1     C 0 1 Y N N -0.185 7.794  66.188 0.329  -0.055 -1.218 C1     PTU 5  
PTU C2     C2     C 0 1 Y N N -1.189 6.829  65.865 1.183  0.742  -1.981 C2     PTU 6  
PTU C3     C3     C 0 1 Y N N -0.857 5.453  65.736 1.133  0.680  -3.358 C3     PTU 7  
PTU C4     C4     C 0 1 Y N N 0.481  5.026  65.934 0.239  -0.169 -3.984 C4     PTU 8  
PTU C5     C5     C 0 1 Y N N 1.485  5.969  66.258 -0.610 -0.963 -3.234 C5     PTU 9  
PTU C6     C6     C 0 1 Y N N 1.160  7.342  66.387 -0.567 -0.915 -1.856 C6     PTU 10 
PTU "C1'"  "C1'"  C 0 1 N N N 0.239  8.903  69.565 1.015  -0.319 2.864  "C1'"  PTU 11 
PTU "C2'"  "C2'"  C 0 1 N N N 1.455  8.205  70.144 1.270  -0.466 4.365  "C2'"  PTU 12 
PTU HN11   1HN1   H 0 0 N N N -1.226 11.489 65.528 -2.689 0.757  0.662  HN11   PTU 13 
PTU HN12   2HN1   H 0 0 N N N 0.147  12.098 66.232 -1.837 0.820  -0.784 HN12   PTU 14 
PTU H21    1H2    H 0 1 N N N -2.233 7.150  65.713 1.882  1.406  -1.494 H21    PTU 15 
PTU H31    1H3    H 0 1 N N N -1.637 4.716  65.482 1.794  1.297  -3.950 H31    PTU 16 
PTU H41    1H4    H 0 1 N N N 0.741  3.958  65.835 0.203  -0.214 -5.062 H41    PTU 17 
PTU H51    1H5    H 0 1 N N N 2.524  5.632  66.410 -1.306 -1.624 -3.728 H51    PTU 18 
PTU H61    1H6    H 0 1 N N N 1.956  8.061  66.643 -1.231 -1.535 -1.271 H61    PTU 19 
PTU "H1'1" "1H1'" H 0 0 N N N -0.453 9.272  70.357 1.692  0.429  2.452  "H1'1" PTU 20 
PTU "H1'2" "2H1'" H 0 0 N N N -0.458 8.191  69.064 1.188  -1.275 2.371  "H1'2" PTU 21 
PTU "H2'1" "1H2'" H 0 0 N N N 1.122  7.389  70.827 2.301  -0.778 4.530  "H2'1" PTU 22 
PTU "H2'2" "2H2'" H 0 0 N N N 2.147  7.835  69.351 1.097  0.490  4.859  "H2'2" PTU 23 
PTU "H2'3" "3H2'" H 0 0 N N N 2.152  8.916  70.644 0.593  -1.215 4.777  "H2'3" PTU 24 
# 
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 
PTU N1    C      SING N N 1  
PTU N1    HN11   SING N N 2  
PTU N1    HN12   SING N N 3  
PTU C     S      SING N N 4  
PTU C     N2     DOUB N N 5  
PTU S     "C1'"  SING N N 6  
PTU N2    C1     SING N N 7  
PTU C1    C2     DOUB Y N 8  
PTU C1    C6     SING Y N 9  
PTU C2    C3     SING Y N 10 
PTU C2    H21    SING N N 11 
PTU C3    C4     DOUB Y N 12 
PTU C3    H31    SING N N 13 
PTU C4    C5     SING Y N 14 
PTU C4    H41    SING N N 15 
PTU C5    C6     DOUB Y N 16 
PTU C5    H51    SING N N 17 
PTU C6    H61    SING N N 18 
PTU "C1'" "C2'"  SING N N 19 
PTU "C1'" "H1'1" SING N N 20 
PTU "C1'" "H1'2" SING N N 21 
PTU "C2'" "H2'1" SING N N 22 
PTU "C2'" "H2'2" SING N N 23 
PTU "C2'" "H2'3" SING N N 24 
# 
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 
PTU SMILES           ACDLabs              10.04 S(\C(=N/c1ccccc1)N)CC                                                                  
PTU InChI            InChI                1.02b InChI=1/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)/f/h10H2/b11-9- 
PTU InChIKey         InChI                1.02b LAXNJIWNBHHMDO-BDPZTVERDE                                                              
PTU SMILES_CANONICAL CACTVS               3.341 CCSC(N)=Nc1ccccc1                                                                      
PTU SMILES           CACTVS               3.341 CCSC(N)=Nc1ccccc1                                                                      
PTU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCSC(=Nc1ccccc1)N                                                                      
PTU SMILES           "OpenEye OEToolkits" 1.5.0 CCSC(=Nc1ccccc1)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 
PTU "SYSTEMATIC NAME" ACDLabs              10.04 
;ethyl N'-phenylimidothiocarbamate
;
PTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-ethylsulfanyl-N'-phenyl-methanimidamide" 
# 
