data_3BB
# 
_chem_comp.id                                    3BB 
_chem_comp.name                                  3-BROMOBUT-3-EN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 Br O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-BROMO-3-BUTEN-1-OL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-03 
_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                        151.002 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3BB 
_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        1XVE 
_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 
3BB BR1 BR1 BR 0 0 N N N 88.779 54.454 85.799 -0.370 0.018  -1.392 BR1 3BB 1  
3BB C1  C1  C  0 1 N N N 90.268 56.582 84.717 2.067  0.205  -0.052 C1  3BB 2  
3BB C2  C2  C  0 1 N N N 90.257 55.673 85.708 0.810  -0.147 0.074  C2  3BB 3  
3BB C3  C3  C  0 1 N N N 91.362 55.594 86.745 0.308  -0.685 1.389  C3  3BB 4  
3BB C4  C4  C  0 1 N N N 92.377 54.482 86.457 -0.195 0.472  2.254  C4  3BB 5  
3BB O5  O5  O  0 1 N N N 93.389 54.474 87.481 -0.671 -0.037 3.502  O5  3BB 6  
3BB H11 1H1 H  0 1 N N N 91.118 57.283 84.665 2.427  0.590  -0.995 H11 3BB 7  
3BB H12 2H1 H  0 1 N N N 89.465 56.639 83.963 2.742  0.110  0.785  H12 3BB 8  
3BB H31 1H3 H  0 1 N N N 90.938 55.489 87.771 1.119  -1.198 1.906  H31 3BB 9  
3BB H32 2H3 H  0 1 N N N 91.872 56.579 86.858 -0.507 -1.384 1.208  H32 3BB 10 
3BB H41 1H4 H  0 1 N N N 92.814 54.566 85.435 -1.006 0.985  1.738  H41 3BB 11 
3BB H42 2H4 H  0 1 N N N 91.888 53.487 86.341 0.620  1.172  2.436  H42 3BB 12 
3BB HO5 HO5 H  0 1 N N N 94.018 53.785 87.303 -0.978 0.722  4.015  HO5 3BB 13 
# 
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 
3BB BR1 C2  SING N N 1  
3BB C1  C2  DOUB N N 2  
3BB C1  H11 SING N N 3  
3BB C1  H12 SING N N 4  
3BB C2  C3  SING N N 5  
3BB C3  C4  SING N N 6  
3BB C3  H31 SING N N 7  
3BB C3  H32 SING N N 8  
3BB C4  O5  SING N N 9  
3BB C4  H41 SING N N 10 
3BB C4  H42 SING N N 11 
3BB O5  HO5 SING N N 12 
# 
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 
3BB SMILES           ACDLabs              10.04 Br/C(=C)CCO                            
3BB InChI            InChI                1.02b InChI=1/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2 
3BB InChIKey         InChI                1.02b RTKMFQOHBDVEBC-UHFFFAOYAP              
3BB SMILES_CANONICAL CACTVS               3.341 OCCC(Br)=C                             
3BB SMILES           CACTVS               3.341 OCCC(Br)=C                             
3BB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=C(CCO)Br                             
3BB SMILES           "OpenEye OEToolkits" 1.5.0 C=C(CCO)Br                             
# 
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 
3BB "SYSTEMATIC NAME" ACDLabs              10.04 3-bromobut-3-en-1-ol 
3BB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-bromobut-3-en-1-ol 
# 
