data_THQ
# 
_chem_comp.id                                    THQ 
_chem_comp.name                                  "PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N O4 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      TZP 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        223.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     THQ 
_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        1ESQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
THQ N1   N1   N 0 1 Y N N 30.942 -13.758 26.050 0.688  -0.601 3.782  N1   THQ 1  
THQ C1   C1   C 0 1 Y N N 30.326 -13.736 24.814 -0.555 -0.725 4.182  C1   THQ 2  
THQ S1   S1   S 0 1 Y N N 31.521 -13.661 23.515 -1.431 0.065  2.907  S1   THQ 3  
THQ C2   C2   C 0 1 Y N N 32.805 -13.667 24.694 -0.021 0.521  1.908  C2   THQ 4  
THQ C3   C3   C 0 1 Y N N 32.407 -13.719 26.007 0.989  0.010  2.655  C3   THQ 5  
THQ CM3  CM3  C 0 1 N N N 33.265 -13.733 27.279 2.423  0.145  2.210  CM3  THQ 6  
THQ C4   C4   C 0 1 N N N 34.171 -13.614 24.065 0.029  1.261  0.596  C4   THQ 7  
THQ C5   C5   C 0 1 N N N 34.478 -14.823 23.160 -0.050 0.259  -0.557 C5   THQ 8  
THQ O7   O7   O 0 1 N N N 35.894 -14.919 23.170 -0.002 0.961  -1.801 O7   THQ 9  
THQ P    P    P 0 1 N N N 36.904 -15.747 22.594 -0.090 -0.148 -2.964 P    THQ 10 
THQ O8   O8   O 0 1 N N N 38.067 -15.918 23.506 -1.358 -0.899 -2.834 O8   THQ 11 
THQ O9   O9   O 0 1 N N N 36.256 -17.030 22.328 -0.041 0.576  -4.401 O9   THQ 12 
THQ O10  O10  O 0 1 N N N 37.414 -15.346 21.046 1.151  -1.164 -2.833 O10  THQ 13 
THQ H11  1H1  H 0 1 N N N 29.224 -13.768 24.852 -0.937 -1.199 5.074  H11  THQ 14 
THQ HM31 1HM3 H 0 0 N N N 34.379 -13.703 27.246 2.695  -0.714 1.598  HM31 THQ 15 
THQ HM32 2HM3 H 0 0 N N N 32.923 -12.892 27.926 2.537  1.058  1.625  HM32 THQ 16 
THQ HM33 3HM3 H 0 0 N N N 32.968 -14.625 27.877 3.072  0.189  3.084  HM33 THQ 17 
THQ HC41 1HC4 H 0 0 N N N 34.312 -12.658 23.508 -0.811 1.952  0.536  HC41 THQ 18 
THQ HC42 2HC4 H 0 0 N N N 34.959 -13.493 24.843 0.963  1.818  0.529  HC42 THQ 19 
THQ HC51 1HC5 H 0 0 N N N 33.955 -15.761 23.459 0.789  -0.431 -0.497 HC51 THQ 20 
THQ HC52 2HC5 H 0 0 N N N 34.032 -14.754 22.140 -0.985 -0.297 -0.490 HC52 THQ 21 
THQ H91  1H9  H 0 1 N N N 36.928 -17.581 21.944 -0.096 -0.121 -5.068 H91  THQ 22 
THQ H101 1H10 H 0 0 N N N 38.086 -15.897 20.662 1.955  -0.635 -2.923 H101 THQ 23 
# 
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 
THQ N1  C1   DOUB Y N 1  
THQ N1  C3   SING Y N 2  
THQ C1  S1   SING Y N 3  
THQ C1  H11  SING N N 4  
THQ S1  C2   SING Y N 5  
THQ C2  C3   DOUB Y N 6  
THQ C2  C4   SING N N 7  
THQ C3  CM3  SING N N 8  
THQ CM3 HM31 SING N N 9  
THQ CM3 HM32 SING N N 10 
THQ CM3 HM33 SING N N 11 
THQ C4  C5   SING N N 12 
THQ C4  HC41 SING N N 13 
THQ C4  HC42 SING N N 14 
THQ C5  O7   SING N N 15 
THQ C5  HC51 SING N N 16 
THQ C5  HC52 SING N N 17 
THQ O7  P    SING N N 18 
THQ P   O8   DOUB N N 19 
THQ P   O9   SING N N 20 
THQ P   O10  SING N N 21 
THQ O9  H91  SING N N 22 
THQ O10 H101 SING N N 23 
# 
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 
THQ SMILES           ACDLabs              10.04 O=P(OCCc1scnc1C)(O)O                                                                  
THQ InChI            InChI                1.02b InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/f/h8-9H 
THQ InChIKey         InChI                1.02b OCYMERZCMYJQQO-DEPUQRHOCA                                                             
THQ SMILES_CANONICAL CACTVS               3.341 Cc1ncsc1CCO[P](O)(O)=O                                                                
THQ SMILES           CACTVS               3.341 Cc1ncsc1CCO[P](O)(O)=O                                                                
THQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(scn1)CCOP(=O)(O)O                                                                
THQ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(scn1)CCOP(=O)(O)O                                                                
# 
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 
THQ "SYSTEMATIC NAME" ACDLabs              10.04 "2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate" 
THQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate" 
# 
