data_1BP
# 
_chem_comp.id                                    1BP 
_chem_comp.name                                  1-BROMOPROPANE-2-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H7 Br O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-08 
_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                        138.991 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1BP 
_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        1K6E 
_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 
1BP BR   BR   BR 0 0 N N N 20.789 35.494 2.061 -0.002 0.029  -1.253 BR   1BP 1  
1BP C1   C1   C  0 1 N N N 20.031 35.551 3.781 -0.810 -0.352 0.497  C1   1BP 2  
1BP C2   C2   C  0 1 N N R 19.128 36.793 3.949 -0.008 0.353  1.593  C2   1BP 3  
1BP C3   C3   C  0 1 N N N 17.967 36.780 2.936 -0.637 0.056  2.956  C3   1BP 4  
1BP O2   O2   O  0 1 N N N 18.600 36.780 5.275 1.339  -0.119 1.577  O2   1BP 5  
1BP H11  1H1  H  0 1 N N N 19.483 34.609 4.020 -0.799 -1.427 0.675  H11  1BP 6  
1BP H12  2H1  H  0 1 N N N 20.811 35.500 4.575 -1.838 0.008  0.510  H12  1BP 7  
1BP H21  1H2  H  0 1 N N N 19.731 37.712 3.766 -0.018 1.428  1.415  H21  1BP 8  
1BP H31  1H3  H  0 1 N N N 17.315 37.676 3.057 -0.066 0.558  3.737  H31  1BP 9  
1BP H32  2H3  H  0 1 N N N 18.337 36.681 1.889 -1.665 0.416  2.969  H32  1BP 10 
1BP H33  3H3  H  0 1 N N N 17.379 35.834 2.998 -0.626 -1.019 3.134  H33  1BP 11 
1BP HO21 1HO2 H  0 0 N N N 18.044 37.543 5.378 1.303  -1.072 1.738  HO21 1BP 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 
1BP BR C1   SING N N 1  
1BP C1 C2   SING N N 2  
1BP C1 H11  SING N N 3  
1BP C1 H12  SING N N 4  
1BP C2 C3   SING N N 5  
1BP C2 O2   SING N N 6  
1BP C2 H21  SING N N 7  
1BP C3 H31  SING N N 8  
1BP C3 H32  SING N N 9  
1BP C3 H33  SING N N 10 
1BP O2 HO21 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 
1BP SMILES           ACDLabs              10.04 BrCC(O)C                                           
1BP InChI            InChI                1.02b InChI=1/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m1/s1 
1BP InChIKey         InChI                1.02b WEGOLYBUWCMMMY-GSVOUGTGBS                          
1BP SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)CBr                                      
1BP SMILES           CACTVS               3.341 C[CH](O)CBr                                        
1BP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CBr)O                                       
1BP SMILES           "OpenEye OEToolkits" 1.5.0 CC(CBr)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 
1BP "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-1-bromopropan-2-ol 
1BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-1-bromopropan-2-ol 
# 
