data_LIP
# 
_chem_comp.id                                    LIP 
_chem_comp.name                                  L-MYO-INOSITOL-1-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -2 
_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                        258.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LIP 
_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        1IMB 
_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 
LIP C1  C1  C 0  1 N N N -10.283 50.849 34.484 -0.235 0.077  -0.020 C1  LIP 1  
LIP C2  C2  C 0  1 N N S -11.022 50.822 33.134 0.566  -1.168 0.366  C2  LIP 2  
LIP C3  C3  C 0  1 N N R -10.277 50.035 32.075 1.770  -1.311 -0.568 C3  LIP 3  
LIP C4  C4  C 0  1 N N N -10.104 48.607 32.553 2.660  -0.073 -0.443 C4  LIP 4  
LIP C5  C5  C 0  1 N N S -9.291  48.596 33.850 1.860  1.172  -0.829 C5  LIP 5  
LIP C6  C6  C 0  1 N N S -10.024 49.382 34.929 0.656  1.315  0.104  C6  LIP 6  
LIP P1  P1  P 0  1 N N N -10.421 52.145 36.718 -2.675 0.160  -0.075 P1  LIP 7  
LIP O1  O1  O 0  1 N N N -11.103 51.543 35.468 -1.359 0.210  0.852  O1  LIP 8  
LIP O2  O2  O 0  1 N N N -11.215 52.144 32.680 -0.266 -2.324 0.250  O2  LIP 9  
LIP O3  O3  O 0  1 N N N -11.036 50.073 30.861 2.517  -2.474 -0.207 O3  LIP 10 
LIP O4  O4  O 0  1 N N N -9.401  47.855 31.578 3.116  0.053  0.905  O4  LIP 11 
LIP O5  O5  O 0  1 N N N -9.134  47.243 34.288 2.692  2.328  -0.713 O5  LIP 12 
LIP O6  O6  O 0  1 N N N -11.275 48.726 35.172 1.112  1.440  1.453  O6  LIP 13 
LIP O7  O7  O 0  1 N N N -9.161  52.811 36.376 -2.791 -1.253 -0.741 O7  LIP 14 
LIP O8  O8  O -1 1 N N N -11.382 53.145 37.366 -3.943 0.428  0.805  O8  LIP 15 
LIP O9  O9  O -1 1 N N N -10.212 51.082 37.762 -2.571 1.256  -1.189 O9  LIP 16 
LIP H1  H1  H 0  1 N N N -9.310  51.386 34.390 -0.582 -0.019 -1.049 H1  LIP 17 
LIP H2  H2  H 0  1 N N N -11.999 50.312 33.302 0.913  -1.073 1.395  H2  LIP 18 
LIP H3  H3  H 0  1 N N N -9.269  50.474 31.890 1.422  -1.406 -1.596 H3  LIP 19 
LIP H4  H4  H 0  1 N N N -11.111 48.160 32.724 3.518  -0.174 -1.109 H4  LIP 20 
LIP H5  H5  H 0  1 N N N -8.295  49.062 33.665 1.512  1.077  -1.858 H5  LIP 21 
LIP H6  H6  H 0  1 N N N -9.399  49.415 35.852 0.086  2.202  -0.171 H6  LIP 22 
LIP HO2 HO2 H 0  1 N N N -11.671 52.127 31.846 0.275  -3.085 0.501  HO2 LIP 23 
LIP HO3 HO3 H 0  1 N N N -10.568 49.579 30.197 3.265  -2.526 -0.818 HO3 LIP 24 
LIP HO4 HO4 H 0  1 N N N -9.292  46.960 31.877 3.672  0.843  0.940  HO4 LIP 25 
LIP HO5 HO5 H 0  1 N N N -8.629  47.236 35.092 3.437  2.199  -1.316 HO5 LIP 26 
LIP HO6 HO6 H 0  1 N N N -11.116 47.829 35.443 1.668  2.230  1.487  HO6 LIP 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 
LIP C1 C2  SING N N 1  
LIP C1 C6  SING N N 2  
LIP C1 O1  SING N N 3  
LIP C1 H1  SING N N 4  
LIP C2 C3  SING N N 5  
LIP C2 O2  SING N N 6  
LIP C2 H2  SING N N 7  
LIP C3 C4  SING N N 8  
LIP C3 O3  SING N N 9  
LIP C3 H3  SING N N 10 
LIP C4 C5  SING N N 11 
LIP C4 O4  SING N N 12 
LIP C4 H4  SING N N 13 
LIP C5 C6  SING N N 14 
LIP C5 O5  SING N N 15 
LIP C5 H5  SING N N 16 
LIP C6 O6  SING N N 17 
LIP C6 H6  SING N N 18 
LIP P1 O1  SING N N 19 
LIP P1 O7  DOUB N N 20 
LIP P1 O8  SING N N 21 
LIP P1 O9  SING N N 22 
LIP O2 HO2 SING N N 23 
LIP O3 HO3 SING N N 24 
LIP O4 HO4 SING N N 25 
LIP O5 HO5 SING N N 26 
LIP O6 HO6 SING N N 27 
# 
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 
LIP SMILES           ACDLabs              10.04 O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O                                                                                      
LIP InChI            InChI                1.02b InChI=1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1/fC6H11O9P/q-2 
LIP InChIKey         InChI                1.02b INAPMGSXUVUWAF-PJPWXHNRDA                                                                                                  
LIP SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[P]([O-])([O-])=O)[C@@H](O)[C@H]1O                                                        
LIP SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O)[CH](O[P]([O-])([O-])=O)[CH](O)[CH]1O                                                                  
LIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1([C@H]([C@@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)O                                                                   
LIP SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])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 
LIP "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate" 
LIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate"     
# 
