data_TZZ
# 
_chem_comp.id                                    TZZ 
_chem_comp.name                                  "TRIMETHYL PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-13 
_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                        140.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TZZ 
_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        2D2H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TZZ C   C   C 0 1 N N N 27.565 20.997 1.461  0.000  2.188  0.053  C   TZZ 1  
TZZ O1  O1  O 0 1 N N N 28.476 20.742 0.389  0.000  1.109  -0.883 O1  TZZ 2  
TZZ P   P   P 0 1 N N N 29.672 21.754 0.039  0.000  -0.253 -0.023 P   TZZ 3  
TZZ O   O   O 0 1 N N N 30.218 21.596 -1.447 0.000  -1.415 -0.940 O   TZZ 4  
TZZ O2  O2  O 0 1 N N N 29.054 23.211 0.292  1.315  -0.301 0.905  O2  TZZ 5  
TZZ C1  C1  C 0 1 N N N 28.403 23.823 -0.819 2.439  -0.375 0.026  C1  TZZ 6  
TZZ O3  O3  O 0 1 N N N 30.804 21.518 1.154  -1.315 -0.301 0.905  O3  TZZ 7  
TZZ C2  C2  C 0 1 N N N 32.122 21.156 0.750  -2.439 -0.375 0.025  C2  TZZ 8  
TZZ H1  1H  H 0 1 N N N 26.734 20.294 1.704  0.000  3.136  -0.485 H1  TZZ 9  
TZZ H2  2H  H 0 1 N N N 28.163 21.152 2.388  -0.890 2.126  0.680  H2  TZZ 10 
TZZ H3  3H  H 0 1 N N N 27.121 22.007 1.299  0.890  2.126  0.680  H3  TZZ 11 
TZZ H11 1H1 H 0 1 N N N 27.973 24.836 -0.643 2.363  -1.274 -0.586 H11 TZZ 12 
TZZ H12 2H1 H 0 1 N N N 29.097 23.854 -1.691 2.453  0.504  -0.620 H12 TZZ 13 
TZZ H13 3H1 H 0 1 N N N 27.613 23.142 -1.213 3.357  -0.410 0.612  H13 TZZ 14 
TZZ H21 1H2 H 0 1 N N N 32.907 20.992 1.523  -2.453 0.504  -0.620 H21 TZZ 15 
TZZ H22 2H2 H 0 1 N N N 32.060 20.246 0.107  -2.363 -1.274 -0.586 H22 TZZ 16 
TZZ H23 3H2 H 0 1 N N N 32.492 21.915 0.022  -3.357 -0.410 0.612  H23 TZZ 17 
# 
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 
TZZ C  O1  SING N N 1  
TZZ C  H1  SING N N 2  
TZZ C  H2  SING N N 3  
TZZ C  H3  SING N N 4  
TZZ O1 P   SING N N 5  
TZZ P  O   DOUB N N 6  
TZZ P  O2  SING N N 7  
TZZ P  O3  SING N N 8  
TZZ O2 C1  SING N N 9  
TZZ C1 H11 SING N N 10 
TZZ C1 H12 SING N N 11 
TZZ C1 H13 SING N N 12 
TZZ O3 C2  SING N N 13 
TZZ C2 H21 SING N N 14 
TZZ C2 H22 SING N N 15 
TZZ C2 H23 SING N N 16 
# 
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 
TZZ SMILES           ACDLabs              10.04 O=P(OC)(OC)OC                           
TZZ InChI            InChI                1.02b InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 
TZZ InChIKey         InChI                1.02b WVLBCYQITXONBZ-UHFFFAOYAV               
TZZ SMILES_CANONICAL CACTVS               3.341 CO[P](=O)(OC)OC                         
TZZ SMILES           CACTVS               3.341 CO[P](=O)(OC)OC                         
TZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COP(=O)(OC)OC                           
TZZ SMILES           "OpenEye OEToolkits" 1.5.0 COP(=O)(OC)OC                           
# 
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 
TZZ "SYSTEMATIC NAME" ACDLabs              10.04 "trimethyl phosphate" 
TZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "trimethyl phosphate" 
# 
