data_IOH
# 
_chem_comp.id                                    IOH 
_chem_comp.name                                  "2-PROPANOL, ISOPROPANOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C3 H8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      IPA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        60.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IOH 
_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 
IOH CA   CA   C 0 1 N N N 38.660 20.207 36.236 -0.005 -0.400 0.000  CA   IOH 1  
IOH CB1  CB1  C 0 1 N N N 37.620 21.192 36.160 -0.722 0.116  1.249  CB1  IOH 2  
IOH CB2  CB2  C 0 1 N N N 38.077 22.392 35.414 -0.722 0.116  -1.249 CB2  IOH 3  
IOH O    O    O 0 1 N N N 36.482 20.566 35.560 1.345  0.064  0.000  O    IOH 4  
IOH HA   HA   H 0 1 N N N 39.454 19.479 36.521 -0.015 -1.490 0.000  HA   IOH 5  
IOH HB11 1HB1 H 0 0 N N N 37.890 20.179 36.540 -0.212 -0.251 2.139  HB11 IOH 6  
IOH HB12 2HB1 H 0 0 N N N 37.241 22.228 36.322 -0.713 1.206  1.249  HB12 IOH 7  
IOH HB13 3HB1 H 0 0 N N N 36.958 21.871 35.573 -1.753 -0.238 1.248  HB13 IOH 8  
IOH HB21 1HB2 H 0 0 N N N 38.885 21.626 35.473 -0.211 -0.251 -2.139 HB21 IOH 9  
IOH HB22 2HB2 H 0 0 N N N 37.415 23.071 34.827 -1.753 -0.238 -1.249 HB22 IOH 10 
IOH HB23 3HB2 H 0 0 N N N 37.698 23.428 35.576 -0.713 1.206  -1.249 HB23 IOH 11 
IOH H    H    H 0 1 N N N 37.170 19.913 35.610 1.308  1.030  0.000  H    IOH 12 
# 
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 
IOH CA  CB1  SING N N 1  
IOH CA  CB2  SING N N 2  
IOH CA  O    SING N N 3  
IOH CA  HA   SING N N 4  
IOH CB1 HB11 SING N N 5  
IOH CB1 HB12 SING N N 6  
IOH CB1 HB13 SING N N 7  
IOH CB2 HB21 SING N N 8  
IOH CB2 HB22 SING N N 9  
IOH CB2 HB23 SING N N 10 
IOH O   H    SING N N 11 
# 
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 
IOH SMILES           ACDLabs              10.04 OC(C)C                             
IOH InChI            InChI                1.02b InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 
IOH InChIKey         InChI                1.02b KFZMGEQAYNKOFK-UHFFFAOYAH          
IOH SMILES_CANONICAL CACTVS               3.341 CC(C)O                             
IOH SMILES           CACTVS               3.341 CC(C)O                             
IOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)O                             
IOH SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)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 
IOH "SYSTEMATIC NAME" ACDLabs              10.04 propan-2-ol 
IOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propan-2-ol 
# 
