data_VXA
# 
_chem_comp.id                                    VXA 
_chem_comp.name                                  "METHYLPHOSPHONIC ACID ESTER GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C H4 O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        79.015 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VXA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1VXO 
_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 
VXA P1  P1  P 0  1 N N N 5.482 63.994 61.435 2.372 -0.011 -0.373 P1  VXA 1 
VXA O1  O1  O 0  1 N N N 5.362 65.014 62.459 2.952 1.109  0.486  O1  VXA 2 
VXA O2  O2  O -1 1 N N N 4.178 63.938 60.679 1.996 0.314  -1.816 O2  VXA 3 
VXA C1  C1  C 0  1 N N N 5.844 62.428 62.214 0.853 -0.525 0.436  C1  VXA 4 
VXA H11 1H1 H 0  1 N N N 5.936 61.643 61.426 0.901 -0.297 1.504  H11 VXA 5 
VXA H12 2H1 H 0  1 N N N 6.743 62.478 62.870 0.000 -0.000 0.000  H12 VXA 6 
VXA H13 3H1 H 0  1 N N N 5.095 62.159 62.995 0.708 -1.601 0.311  H13 VXA 7 
VXA HP1 HP1 H 0  1 N N N 6.534 64.292 60.529 3.211 -1.155 -0.326 HP1 VXA 8 
# 
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 
VXA P1  O1  DOUB N N 1 
VXA P1  O2  SING N N 2 
VXA P1  C1  SING N N 3 
VXA C1  H11 SING N N 4 
VXA C1  H12 SING N N 5 
VXA C1  H13 SING N N 6 
VXA HP1 P1  SING N N 7 
# 
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 
VXA SMILES           ACDLabs              10.04 [O-]P(=O)C                                              
VXA InChI            InChI                1.02b InChI=1/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1/fCH4O2P/q-1 
VXA InChIKey         InChI                1.02b BCDIWLCKOCHCIH-SUPVUURWCB                               
VXA SMILES_CANONICAL CACTVS               3.341 C[PH]([O-])=O                                           
VXA SMILES           CACTVS               3.341 C[PH]([O-])=O                                           
VXA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[P@H](=O)[O-]                                          
VXA SMILES           "OpenEye OEToolkits" 1.5.0 CP(=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 
VXA "SYSTEMATIC NAME" ACDLabs              10.04 methylphosphinate 
VXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 methylphosphinate 
# 
