data_IPT
# 
_chem_comp.id                                    IPT 
_chem_comp.name                                  ISOPROPYL-1-BETA-D-THIOGALACTOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE 
_chem_comp.pdbx_formal_charge                    0 
_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                        238.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPT 
_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        1LBH 
_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 
IPT C1     C1     C 0 1 N N S 41.801 12.115 35.112 -0.480 -0.199 0.328  C1     IPT 1  
IPT C2     C2     C 0 1 N N R 40.622 11.289 34.545 -1.487 0.079  -0.789 C2     IPT 2  
IPT O2     O2     O 0 1 N N N 39.479 12.138 34.281 -2.766 -0.440 -0.421 O2     IPT 3  
IPT C3     C3     C 0 1 N N S 40.421 10.274 35.703 -1.007 -0.602 -2.075 C3     IPT 4  
IPT O3     O3     O 0 1 N N N 39.614 9.319  35.105 -1.855 -0.231 -3.164 O3     IPT 5  
IPT C4     C4     C 0 1 N N R 41.774 9.618  36.484 0.427  -0.148 -2.363 C4     IPT 6  
IPT O4     O4     O 0 1 N N N 42.392 8.667  35.655 0.437  1.247  -2.668 O4     IPT 7  
IPT C5     C5     C 0 1 N N R 42.921 10.487 36.867 1.290  -0.409 -1.126 C5     IPT 8  
IPT O5     O5     O 0 1 N N N 42.989 11.375 35.716 0.791  0.342  -0.022 O5     IPT 9  
IPT C6     C6     C 0 1 N N N 44.266 9.709  36.866 2.733  0.010  -1.417 C6     IPT 10 
IPT O6     O6     O 0 1 N N N 44.201 8.480  37.471 3.542  -0.238 -0.265 O6     IPT 11 
IPT S1     S1     S 0 1 N N N 42.073 13.142 34.197 -1.059 0.568  1.867  S1     IPT 12 
IPT "C1'"  "C1'"  C 0 1 N N N 43.436 13.060 33.625 0.285  0.086  2.985  "C1'"  IPT 13 
IPT "C2'"  "C2'"  C 0 1 N N N 44.073 11.624 33.076 0.007  0.638  4.384  "C2'"  IPT 14 
IPT "C3'"  "C3'"  C 0 1 N N N 44.605 13.895 34.370 0.375  -1.440 3.047  "C3'"  IPT 15 
IPT H1     H1     H 0 1 N N N 41.472 12.560 36.079 -0.388 -1.275 0.473  H1     IPT 16 
IPT H2     H2     H 0 1 N N N 40.788 10.794 33.559 -1.564 1.154  -0.953 H2     IPT 17 
IPT HO2    HO2    H 0 1 N N N 38.755 11.630 33.932 -3.030 0.014  0.390  HO2    IPT 18 
IPT H3     H3     H 0 1 N N N 39.993 10.797 36.589 -1.030 -1.684 -1.947 H3     IPT 19 
IPT HO3    HO3    H 0 1 N N N 39.491 8.698  35.813 -2.746 -0.535 -2.941 HO3    IPT 20 
IPT H4     H4     H 0 1 N N N 41.286 9.270  37.424 0.824  -0.709 -3.209 H4     IPT 21 
IPT HO4    HO4    H 0 1 N N N 43.150 8.299  36.092 -0.116 1.366  -3.451 HO4    IPT 22 
IPT H5     H5     H 0 1 N N N 42.784 10.942 37.875 1.264  -1.471 -0.883 H5     IPT 23 
IPT H61    1H6    H 0 1 N N N 44.661 9.613  35.828 3.115  -0.563 -2.261 H61    IPT 24 
IPT H62    2H6    H 0 1 N N N 45.075 10.326 37.320 2.760  1.073  -1.657 H62    IPT 25 
IPT HO6    HO6    H 0 1 N N N 45.023 8.004  37.470 4.441  0.039  -0.490 HO6    IPT 26 
IPT "H1'"  "H1'"  H 0 1 N N N 43.105 13.583 32.697 1.227  0.490  2.615  "H1'"  IPT 27 
IPT "H2'1" "1H2'" H 0 0 N N N 45.099 11.562 32.645 0.815  0.348  5.056  "H2'1" IPT 28 
IPT "H2'2" "2H2'" H 0 0 N N N 44.006 10.882 33.905 -0.056 1.725  4.340  "H2'2" IPT 29 
IPT "H2'3" "3H2'" H 0 0 N N N 43.363 11.200 32.327 -0.934 0.233  4.754  "H2'3" IPT 30 
IPT "H3'1" "1H3'" H 0 0 N N N 45.631 13.833 33.939 -0.567 -1.844 3.416  "H3'1" IPT 31 
IPT "H3'2" "2H3'" H 0 0 N N N 44.301 14.964 34.450 0.573  -1.833 2.049  "H3'2" IPT 32 
IPT "H3'3" "3H3'" H 0 0 N N N 44.637 13.606 35.446 1.183  -1.729 3.718  "H3'3" IPT 33 
# 
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 
IPT C1    C2     SING N N 1  
IPT C1    O5     SING N N 2  
IPT C1    S1     SING N N 3  
IPT C1    H1     SING N N 4  
IPT C2    O2     SING N N 5  
IPT C2    C3     SING N N 6  
IPT C2    H2     SING N N 7  
IPT O2    HO2    SING N N 8  
IPT C3    O3     SING N N 9  
IPT C3    C4     SING N N 10 
IPT C3    H3     SING N N 11 
IPT O3    HO3    SING N N 12 
IPT C4    O4     SING N N 13 
IPT C4    C5     SING N N 14 
IPT C4    H4     SING N N 15 
IPT O4    HO4    SING N N 16 
IPT C5    O5     SING N N 17 
IPT C5    C6     SING N N 18 
IPT C5    H5     SING N N 19 
IPT C6    O6     SING N N 20 
IPT C6    H61    SING N N 21 
IPT C6    H62    SING N N 22 
IPT O6    HO6    SING N N 23 
IPT S1    "C1'"  SING N N 24 
IPT "C1'" "C2'"  SING N N 25 
IPT "C1'" "C3'"  SING N N 26 
IPT "C1'" "H1'"  SING N N 27 
IPT "C2'" "H2'1" SING N N 28 
IPT "C2'" "H2'2" SING N N 29 
IPT "C2'" "H2'3" SING N N 30 
IPT "C3'" "H3'1" SING N N 31 
IPT "C3'" "H3'2" SING N N 32 
IPT "C3'" "H3'3" SING N N 33 
# 
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 
IPT SMILES           ACDLabs              10.04 S(C(C)C)C1OC(C(O)C(O)C1O)CO                                                                    
IPT InChI            InChI                1.02b InChI=1/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 
IPT InChIKey         InChI                1.02b BPHPUYQFMNQIOC-NXRLNHOXBD                                                                      
IPT SMILES_CANONICAL CACTVS               3.341 CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O                                                 
IPT SMILES           CACTVS               3.341 CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                       
IPT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O                                               
IPT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)SC1C(C(C(C(O1)CO)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 
IPT "SYSTEMATIC NAME" ACDLabs              10.04 "1-methylethyl 1-thio-beta-D-galactopyranoside"                            
IPT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol 
# 
