data_GD7
# 
_chem_comp.id                                    GD7 
_chem_comp.name                                  "(1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H17 O2 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-27 
_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                        164.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GD7 
_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        ? 
_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 
GD7 C1  C1  C 0 1 N N N 25.139 -9.777  45.781 -2.295 -0.631 1.301  C1  GD7 1  
GD7 C2  C2  C 0 1 N N N 24.931 -10.522 48.194 -2.909 0.316  -0.928 C2  GD7 2  
GD7 C3  C3  C 0 1 N N N 22.891 -9.833  46.899 -1.389 -1.662 -0.787 C3  GD7 3  
GD7 C4  C4  C 0 1 N N N 26.067 -7.740  47.845 -0.990 1.901  0.618  C4  GD7 4  
GD7 C5  C5  C 0 1 N N R 24.552 -8.072  47.604 -0.584 0.586  -0.053 C5  GD7 5  
GD7 C6  C6  C 0 1 N N N 24.389 -9.550  47.115 -1.795 -0.348 -0.117 C6  GD7 6  
GD7 C7  C7  C 0 1 N N N 22.905 -5.359  48.401 3.105  -0.956 0.624  C7  GD7 7  
GD7 OH  OH  O 0 1 N N N 24.038 -7.167  46.588 0.456  -0.034 0.705  OH  GD7 8  
GD7 P1  P1  P 0 1 N N R 24.094 -5.593  47.078 1.727  -0.169 -0.274 P1  GD7 9  
GD7 O11 O11 O 0 1 N N N 23.616 -4.689  45.982 2.142  1.175  -0.733 O11 GD7 10 
GD7 H11 1H1 H 0 1 N N N 25.704 -10.719 45.834 -2.584 0.305  1.778  H11 GD7 11 
GD7 H12 2H1 H 0 1 N N N 25.833 -8.942  45.604 -3.158 -1.297 1.255  H12 GD7 12 
GD7 H13 3H1 H 0 1 N N N 24.413 -9.831  44.956 -1.502 -1.104 1.879  H13 GD7 13 
GD7 H21 1H2 H 0 1 N N N 24.217 -10.577 49.029 -2.552 0.518  -1.938 H21 GD7 14 
GD7 H22 2H2 H 0 1 N N N 25.901 -10.156 48.563 -3.771 -0.349 -0.974 H22 GD7 15 
GD7 H23 3H2 H 0 1 N N N 25.059 -11.523 47.756 -3.198 1.253  -0.451 H23 GD7 16 
GD7 H31 1H3 H 0 1 N N N 22.772 -10.783 46.358 -0.595 -2.135 -0.209 H31 GD7 17 
GD7 H32 2H3 H 0 1 N N N 22.445 -9.017  46.311 -2.251 -2.328 -0.832 H32 GD7 18 
GD7 H33 3H3 H 0 1 N N N 22.386 -9.900  47.874 -1.032 -1.460 -1.797 H33 GD7 19 
GD7 H41 1H4 H 0 1 N N N 26.527 -8.541  48.443 -0.128 2.566  0.663  H41 GD7 20 
GD7 H42 2H4 H 0 1 N N N 26.152 -6.785  48.384 -1.784 2.374  0.040  H42 GD7 21 
GD7 H43 3H4 H 0 1 N N N 26.584 -7.662  46.877 -1.346 1.699  1.628  H43 GD7 22 
GD7 H5  H5  H 0 1 N N N 23.995 -7.951  48.545 -0.228 0.788  -1.063 H5  GD7 23 
GD7 H71 1H7 H 0 1 N N N 22.198 -6.202  48.412 2.800  -1.946 0.963  H71 GD7 24 
GD7 H72 2H7 H 0 1 N N N 22.355 -4.421  48.237 3.966  -1.047 -0.038 H72 GD7 25 
GD7 H73 3H7 H 0 1 N N N 23.433 -5.311  49.365 3.373  -0.344 1.486  H73 GD7 26 
GD7 HP1 HP1 H 0 1 N N N 25.430 -5.303  47.461 1.378  -0.966 -1.396 HP1 GD7 27 
# 
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 
GD7 C1 C6  SING N N 1  
GD7 C1 H11 SING N N 2  
GD7 C1 H12 SING N N 3  
GD7 C1 H13 SING N N 4  
GD7 C2 C6  SING N N 5  
GD7 C2 H21 SING N N 6  
GD7 C2 H22 SING N N 7  
GD7 C2 H23 SING N N 8  
GD7 C3 C6  SING N N 9  
GD7 C3 H31 SING N N 10 
GD7 C3 H32 SING N N 11 
GD7 C3 H33 SING N N 12 
GD7 C4 C5  SING N N 13 
GD7 C4 H41 SING N N 14 
GD7 C4 H42 SING N N 15 
GD7 C4 H43 SING N N 16 
GD7 C5 C6  SING N N 17 
GD7 C5 OH  SING N N 18 
GD7 C5 H5  SING N N 19 
GD7 C7 P1  SING N N 20 
GD7 C7 H71 SING N N 21 
GD7 C7 H72 SING N N 22 
GD7 C7 H73 SING N N 23 
GD7 OH P1  SING N N 24 
GD7 P1 O11 DOUB N N 25 
GD7 P1 HP1 SING N N 26 
# 
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 
GD7 SMILES           ACDLabs              10.04 O=P(OC(C)C(C)(C)C)C                                           
GD7 InChI            InChI                1.02b InChI=1/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1 
GD7 InChIKey         InChI                1.02b QZUGWOMGKDLYKO-ZCFIWIBFBL                                     
GD7 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O[P@H](C)=O)C(C)(C)C                                  
GD7 SMILES           CACTVS               3.341 C[CH](O[PH](C)=O)C(C)(C)C                                     
GD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C(C)(C)C)O[P@@H](=O)C                                  
GD7 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C)(C)C)OP(=O)C                                           
# 
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 
GD7 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-1,2,2-trimethylpropyl (R)-methylphosphinate" 
GD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R)-2,2-dimethyl-3-methylphosphonoyloxy-butane    
# 
