data_YML
# 
_chem_comp.id                                    YML 
_chem_comp.name                                  "[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H23 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-26 
_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                        266.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YML 
_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 
YML C8   C8   C 0 1 N N R 42.460 49.013 15.386 4.430  0.210  -0.545 C8   YML 1  
YML C4   C4   C 0 1 N N R 43.655 52.377 12.767 -0.457 -0.660 0.010  C4   YML 2  
YML C3   C3   C 0 1 N N N 44.206 51.520 11.592 -1.826 -0.032 0.001  C3   YML 3  
YML C7   C7   C 0 1 N N N 42.696 50.522 15.159 3.038  0.845  -0.576 C7   YML 4  
YML C6   C6   C 0 1 N N S 44.174 50.846 14.856 1.980  -0.235 -0.341 C6   YML 5  
YML C2   C2   C 0 1 N N N 43.557 50.181 11.213 -3.034 -0.861 -0.352 C2   YML 6  
YML C5   C5   C 0 1 N N S 44.365 52.202 14.144 0.602  0.419  -0.225 C5   YML 7  
YML C9   C9   C 0 1 N N N 42.604 48.202 14.088 4.719  -0.317 0.862  C9   YML 8  
YML P1   P1   P 0 1 N N R 44.761 48.842 10.750 -4.529 0.179  -0.274 P1   YML 9  
YML O1P  O1P  O 0 1 N N N 45.348 48.243 12.137 -5.820 -0.708 -0.651 O1P  YML 10 
YML O2P  O2P  O 0 1 N N N 44.161 47.814 9.880  -4.684 0.717  1.096  O2P  YML 11 
YML OC3  OC3  O 0 1 N N N 45.139 51.943 10.909 -1.956 1.137  0.277  OC3  YML 12 
YML CAC  CAC  C 0 1 N N N 43.769 53.854 12.345 -0.211 -1.329 1.364  CAC  YML 13 
YML OC5  OC5  O 0 1 N N N 43.940 53.239 15.073 0.599  1.335  0.871  OC5  YML 14 
YML CAB  CAB  C 0 1 N N N 45.012 50.837 16.144 1.983  -1.216 -1.515 CAB  YML 15 
YML CAA  CAA  C 0 1 N N N 41.071 48.798 15.980 5.478  1.260  -0.921 CAA  YML 16 
YML OC9  OC9  O 0 1 N N N 43.463 47.071 14.310 5.967  -1.012 0.864  OC9  YML 17 
YML H8   H8   H 0 1 N N N 43.230 48.655 16.085 4.470  -0.614 -1.257 H8   YML 18 
YML H4   H4   H 0 1 N N N 42.624 52.032 12.938 -0.395 -1.408 -0.781 H4   YML 19 
YML H71  1H7  H 0 1 N N N 42.399 51.063 16.070 2.966  1.601  0.206  H71  YML 20 
YML H72  2H7  H 0 1 N N N 42.098 50.830 14.289 2.873  1.310  -1.548 H72  YML 21 
YML H6   H6   H 0 1 N N N 44.518 50.056 14.173 2.206  -0.771 0.581  H6   YML 22 
YML H21  1H2  H 0 1 N N N 42.901 50.358 10.348 -2.920 -1.258 -1.361 H21  YML 23 
YML H22  2H2  H 0 1 N N N 43.020 49.827 12.106 -3.127 -1.686 0.354  H22  YML 24 
YML H5   H5   H 0 1 N N N 45.431 52.268 13.879 0.375  0.955  -1.147 H5   YML 25 
YML H91  1H9  H 0 1 N N N 43.039 48.841 13.306 4.767  0.519  1.561  H91  YML 26 
YML H92  2H9  H 0 1 N N N 41.612 47.847 13.771 3.923  -0.998 1.165  H92  YML 27 
YML HP1  HP1  H 0 1 N N N 45.818 49.371 9.964  -4.408 1.253  -1.194 HP1  YML 28 
YML HO1P HO1P H 0 0 N N N 45.463 47.304 12.053 -6.587 -0.121 -0.597 HO1P YML 29 
YML HAC1 1HAC H 0 0 N N N 43.796 54.491 13.241 -0.273 -0.581 2.155  HAC1 YML 30 
YML HAC2 2HAC H 0 0 N N N 44.692 53.999 11.764 -0.965 -2.098 1.531  HAC2 YML 31 
YML HAC3 3HAC H 0 0 N N N 42.900 54.127 11.728 0.779  -1.784 1.370  HAC3 YML 32 
YML HOC5 HOC5 H 0 0 N N N 43.847 52.867 15.942 0.803  0.822  1.665  HOC5 YML 33 
YML HAB1 1HAB H 0 0 N N N 46.081 50.835 15.886 2.988  -1.612 -1.655 HAB1 YML 34 
YML HAB2 2HAB H 0 0 N N N 44.780 51.733 16.738 1.295  -2.035 -1.305 HAB2 YML 35 
YML HAB3 3HAB H 0 0 N N N 44.774 49.937 16.729 1.667  -0.699 -2.421 HAB3 YML 36 
YML HAA1 1HAA H 0 0 N N N 41.144 48.746 17.076 6.475  0.830  -0.822 HAA1 YML 37 
YML HAA2 2HAA H 0 0 N N N 40.417 49.636 15.696 5.320  1.578  -1.951 HAA2 YML 38 
YML HAA3 3HAA H 0 0 N N N 40.650 47.857 15.596 5.386  2.119  -0.257 HAA3 YML 39 
YML HOC9 HOC9 H 0 0 N N N 43.653 46.649 13.480 6.111  -1.327 1.767  HOC9 YML 40 
# 
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 
YML C8  C7   SING N N 1  
YML C8  C9   SING N N 2  
YML C8  CAA  SING N N 3  
YML C8  H8   SING N N 4  
YML C4  C3   SING N N 5  
YML C4  C5   SING N N 6  
YML C4  CAC  SING N N 7  
YML C4  H4   SING N N 8  
YML C3  C2   SING N N 9  
YML C3  OC3  DOUB N N 10 
YML C7  C6   SING N N 11 
YML C7  H71  SING N N 12 
YML C7  H72  SING N N 13 
YML C6  C5   SING N N 14 
YML C6  CAB  SING N N 15 
YML C6  H6   SING N N 16 
YML C2  P1   SING N N 17 
YML C2  H21  SING N N 18 
YML C2  H22  SING N N 19 
YML C5  OC5  SING N N 20 
YML C5  H5   SING N N 21 
YML C9  OC9  SING N N 22 
YML C9  H91  SING N N 23 
YML C9  H92  SING N N 24 
YML P1  O1P  SING N N 25 
YML P1  O2P  DOUB N N 26 
YML P1  HP1  SING N N 27 
YML O1P HO1P SING N N 28 
YML CAC HAC1 SING N N 29 
YML CAC HAC2 SING N N 30 
YML CAC HAC3 SING N N 31 
YML OC5 HOC5 SING N N 32 
YML CAB HAB1 SING N N 33 
YML CAB HAB2 SING N N 34 
YML CAB HAB3 SING N N 35 
YML CAA HAA1 SING N N 36 
YML CAA HAA2 SING N N 37 
YML CAA HAA3 SING N N 38 
YML OC9 HOC9 SING N N 39 
# 
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 
YML SMILES           ACDLabs              10.04 O=C(C(C(O)C(C)CC(C)CO)C)CP(=O)O                                                                                                 
YML InChI            InChI                1.02b InChI=1/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1/f/h15H 
YML InChIKey         InChI                1.02b OMENZZONRIXNPG-RSPYHSSUDT                                                                                                       
YML SMILES_CANONICAL CACTVS               3.341 C[C@@H](CO)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C[P@@H](O)=O                                                                          
YML SMILES           CACTVS               3.341 C[CH](CO)C[CH](C)[CH](O)[CH](C)C(=O)C[PH](O)=O                                                                                  
YML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C[C@H](C)[C@@H]([C@@H](C)C(=O)C[P@H](=O)O)O)CO                                                                           
YML SMILES           "OpenEye OEToolkits" 1.5.0 CC(CC(C)C(C(C)C(=O)CP(=O)O)O)CO                                                                                                 
# 
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 
YML "SYSTEMATIC NAME" ACDLabs              10.04 "(R)-[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid" 
YML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxo-octyl]phosphinic acid"    
# 
