data_PMV
# 
_chem_comp.id                                    PMV 
_chem_comp.name                                  "(3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PHOSPHOMEVALONATE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        228.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PMV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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 
PMV OP2  OP2  O 0 1 N N N 14.482 24.483 3.236  3.630  -1.038 1.138  OP2  PMV 1  
PMV P    P    P 0 1 N N N 15.925 25.014 3.714  3.384  0.020  -0.050 P    PMV 2  
PMV OP3  OP3  O 0 1 N N N 15.765 26.601 3.937  4.497  1.181  0.026  OP3  PMV 3  
PMV OP1  OP1  O 0 1 N N N 17.009 24.661 2.769  3.481  -0.673 -1.355 OP1  PMV 4  
PMV O5   O5   O 0 1 N N N 16.182 24.372 5.167  1.919  0.669  0.105  O5   PMV 5  
PMV C5   C5   C 0 1 N N N 15.269 24.608 6.241  0.714  -0.088 -0.025 C5   PMV 6  
PMV C4   C4   C 0 1 N N N 15.906 24.143 7.552  -0.491 0.832  0.179  C4   PMV 7  
PMV C3   C3   C 0 1 N N R 14.954 24.235 8.748  -1.781 0.022  0.041  C3   PMV 8  
PMV O3A  O3A  O 0 1 N N N 15.646 23.726 9.890  -1.856 -0.938 1.096  O3A  PMV 9  
PMV C3A  C3A  C 0 1 N N N 13.682 23.416 8.520  -1.787 -0.702 -1.308 C3A  PMV 10 
PMV C2   C2   C 0 1 N N N 14.562 25.691 9.011  -2.985 0.962  0.120  C2   PMV 11 
PMV C1   C1   C 0 1 N N N 15.746 26.530 9.495  -4.256 0.163  -0.016 C1   PMV 12 
PMV O2   O2   O 0 1 N N N 16.617 26.020 10.198 -5.446 0.783  0.024  O2   PMV 13 
PMV O1   O1   O 0 1 N N N 15.846 27.713 9.174  -4.204 -1.035 -0.162 O1   PMV 14 
PMV HOP2 HOP2 H 0 0 N N N 13.916 24.378 3.992  3.581  -0.653 2.024  HOP2 PMV 15 
PMV HOP3 HOP3 H 0 0 N N N 15.733 26.789 4.868  5.405  0.861  -0.060 HOP3 PMV 16 
PMV H51  1H5  H 0 1 N N N 15.042 25.683 6.302  0.669  -0.531 -1.019 H51  PMV 17 
PMV H52  2H5  H 0 1 N N N 14.337 24.050 6.064  0.699  -0.878 0.726  H52  PMV 18 
PMV H41  1H4  H 0 1 N N N 16.211 23.093 7.434  -0.445 1.276  1.174  H41  PMV 19 
PMV H42  2H4  H 0 1 N N N 16.759 24.806 7.758  -0.476 1.622  -0.572 H42  PMV 20 
PMV HO3A HO3A H 0 0 N N N 16.565 23.613 9.679  -1.857 -0.550 1.982  HO3A PMV 21 
PMV H3A1 1H3A H 0 0 N N N 13.194 23.219 9.486  -0.929 -1.372 -1.364 H3A1 PMV 22 
PMV H3A2 2H3A H 0 0 N N N 12.996 23.978 7.870  -2.706 -1.279 -1.406 H3A2 PMV 23 
PMV H3A3 3H3A H 0 0 N N N 13.942 22.461 8.040  -1.730 0.031  -2.113 H3A3 PMV 24 
PMV H21  1H2  H 0 1 N N N 14.184 26.127 8.074  -2.981 1.477  1.081  H21  PMV 25 
PMV H22  2H2  H 0 1 N N N 13.796 25.699 9.800  -2.928 1.694  -0.685 H22  PMV 26 
PMV HO2  HO2  H 0 1 N N N 17.282 26.668 10.399 -6.233 0.229  -0.067 HO2  PMV 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 
PMV OP2 P    SING N N 1  
PMV OP2 HOP2 SING N N 2  
PMV P   OP1  DOUB N N 3  
PMV P   OP3  SING N N 4  
PMV P   O5   SING N N 5  
PMV OP3 HOP3 SING N N 6  
PMV O5  C5   SING N N 7  
PMV C5  C4   SING N N 8  
PMV C5  H51  SING N N 9  
PMV C5  H52  SING N N 10 
PMV C4  C3   SING N N 11 
PMV C4  H41  SING N N 12 
PMV C4  H42  SING N N 13 
PMV C3  C3A  SING N N 14 
PMV C3  C2   SING N N 15 
PMV C3  O3A  SING N N 16 
PMV O3A HO3A SING N N 17 
PMV C3A H3A1 SING N N 18 
PMV C3A H3A2 SING N N 19 
PMV C3A H3A3 SING N N 20 
PMV C2  C1   SING N N 21 
PMV C2  H21  SING N N 22 
PMV C2  H22  SING N N 23 
PMV C1  O1   DOUB N N 24 
PMV C1  O2   SING N N 25 
PMV O2  HO2  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 
PMV SMILES           ACDLabs              10.04 O=P(O)(O)OCCC(O)(C)CC(=O)O                                                                                  
PMV InChI            InChI                1.02b InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1/f/h7,10-11H 
PMV InChIKey         InChI                1.02b OKZYCXHTTZZYSK-NONKYPERDL                                                                                   
PMV SMILES_CANONICAL CACTVS               3.341 C[C@@](O)(CCO[P](O)(O)=O)CC(O)=O                                                                            
PMV SMILES           CACTVS               3.341 C[C](O)(CCO[P](O)(O)=O)CC(O)=O                                                                              
PMV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@](CCOP(=O)(O)O)(CC(=O)O)O                                                                              
PMV SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCOP(=O)(O)O)(CC(=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 
PMV "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid" 
PMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-hydroxy-3-methyl-5-phosphonooxy-pentanoic acid"  
# 
