data_FOP
# 
_chem_comp.id                                    FOP 
_chem_comp.name                                  2-HYDROXY-PROPYL-AMMONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H10 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "F-LOOP OF VITAMIN B12" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-04-11 
_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                        76.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FOP 
_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        1ID8 
_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 
FOP N4  N4  N 1 1 N N N 1.859  -15.542 -11.602 -1.938 -0.029 0.095  N4  FOP 1  
FOP C5  C5  C 0 1 N N N 0.700  -14.819 -11.080 -0.697 -0.721 -0.277 C5  FOP 2  
FOP C6  C6  C 0 1 N N R -0.007 -15.507 -9.897  0.496  -0.010 0.367  C6  FOP 3  
FOP C7  C7  C 0 1 N N N -0.720 -16.787 -10.345 1.788  -0.731 -0.021 C7  FOP 4  
FOP O7  O7  O 0 1 N N N 0.887  -15.764 -8.828  0.548  1.342  -0.091 O7  FOP 5  
FOP H41 H41 H 0 1 N N N 2.278  -15.022 -12.382 -2.042 -0.041 1.099  H41 FOP 6  
FOP H42 H42 H 0 1 N N N 2.572  -15.663 -10.874 -1.901 0.926  -0.228 H42 FOP 7  
FOP H43 H43 H 0 1 N N N 1.586  -16.468 -11.949 -2.725 -0.497 -0.330 H43 FOP 8  
FOP H51 H51 H 0 1 N N N 0.001  -14.677 -11.905 -0.585 -0.708 -1.362 H51 FOP 9  
FOP H52 H52 H 0 1 N N N 1.054  -13.833 -10.774 -0.737 -1.752 0.072  H52 FOP 10 
FOP H6  H6  H 0 1 N N N -0.738 -14.790 -9.536  0.384  -0.023 1.451  H6  FOP 11 
FOP H71 H71 H 0 1 N N N -1.320 -16.606 -11.237 2.638  -0.225 0.438  H71 FOP 12 
FOP H72 H72 H 0 1 N N N -1.394 -17.157 -9.574  1.748  -1.762 0.328  H72 FOP 13 
FOP H73 H73 H 0 1 N N N -0.005 -17.577 -10.577 1.900  -0.718 -1.105 H73 FOP 14 
FOP HO7 HO7 H 0 1 N N N 0.451  -16.188 -8.098  0.647  1.309  -1.052 HO7 FOP 15 
# 
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 
FOP N4 C5  SING N N 1  
FOP N4 H41 SING N N 2  
FOP N4 H42 SING N N 3  
FOP N4 H43 SING N N 4  
FOP C5 C6  SING N N 5  
FOP C5 H51 SING N N 6  
FOP C5 H52 SING N N 7  
FOP C6 C7  SING N N 8  
FOP C6 O7  SING N N 9  
FOP C6 H6  SING N N 10 
FOP C7 H71 SING N N 11 
FOP C7 H72 SING N N 12 
FOP C7 H73 SING N N 13 
FOP O7 HO7 SING N N 14 
# 
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 
FOP SMILES           ACDLabs              10.04 OC(C)C[NH3+]                                                             
FOP InChI            InChI                1.02b InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1/fC3H10NO/h4H/q+1 
FOP InChIKey         InChI                1.02b HXKKHQJGJAFBHI-HASOTZAODH                                                
FOP SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)C[NH3+]                                                        
FOP SMILES           CACTVS               3.341 C[CH](O)C[NH3+]                                                          
FOP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](C[NH3+])O                                                         
FOP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C[NH3+])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 
FOP "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-hydroxypropan-1-aminium 
FOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2R)-2-hydroxypropyl]azanium  
# 
