data_MMQ
# 
_chem_comp.id                                    MMQ 
_chem_comp.name                                  "MERCAPTOMETHYL PHOSPHONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H3 O3 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_chem_comp.pdbx_initial_date                     2000-05-02 
_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                        126.071 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MMQ 
_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        1EW9 
_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 
MMQ S1   S1   S 0  1 N N N 73.667 39.011 43.509 2.178  0.091  0.000  S1   MMQ 1 
MMQ P    P    P 0  1 N N N 74.805 37.022 45.371 -0.790 -0.006 0.000  P    MMQ 2 
MMQ O1P  O1P  O 0  1 N N N 75.965 37.318 46.339 -0.821 0.898  -1.279 O1P  MMQ 3 
MMQ O2P  O2P  O -1 1 N N N 74.814 35.537 44.998 -2.037 -0.954 0.000  O2P  MMQ 4 
MMQ O3P  O3P  O -1 1 N N N 73.546 37.423 45.982 -0.821 0.898  1.279  O3P  MMQ 5 
MMQ C1P  C1P  C 0  1 N N N 75.111 37.952 43.836 0.734  -1.007 0.000  C1P  MMQ 6 
MMQ HS1  HS1  H 0  1 N N N 73.052 39.263 44.626 3.165  -0.822 0.000  HS1  MMQ 7 
MMQ HC11 1HC1 H 0  0 N N N 76.015 38.569 43.942 0.755  -1.636 0.890  HC11 MMQ 8 
MMQ HC12 2HC1 H 0  0 N N N 75.259 37.253 42.999 0.755  -1.636 -0.890 HC12 MMQ 9 
# 
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 
MMQ S1  C1P  SING N N 1 
MMQ S1  HS1  SING N N 2 
MMQ P   O1P  DOUB N N 3 
MMQ P   O2P  SING N N 4 
MMQ P   O3P  SING N N 5 
MMQ P   C1P  SING N N 6 
MMQ C1P HC11 SING N N 7 
MMQ C1P HC12 SING N N 8 
# 
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 
MMQ SMILES           ACDLabs              10.04 [O-]P([O-])(=O)CS                                                
MMQ InChI            InChI                1.02b InChI=1/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2/fCH3O3PS/q-2 
MMQ InChIKey         InChI                1.02b MJZCELCYTRONIX-AWQXFQGACK                                        
MMQ SMILES_CANONICAL CACTVS               3.341 [O-][P]([O-])(=O)CS                                              
MMQ SMILES           CACTVS               3.341 [O-][P]([O-])(=O)CS                                              
MMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(P(=O)([O-])[O-])S                                              
MMQ SMILES           "OpenEye OEToolkits" 1.5.0 C(P(=O)([O-])[O-])S                                              
# 
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 
MMQ "SYSTEMATIC NAME" ACDLabs              10.04 (sulfanylmethyl)phosphonate 
MMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 phosphonatomethanethiol     
# 
