data_BGQ
#

_chem_comp.id                                   BGQ
_chem_comp.name                                 "2-HYDROXY BUTANE-1,4-DIOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H9 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2014-09-29
_chem_comp.pdbx_modified_date                   2016-01-15
_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                       105.112
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BGQ
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       4V1K
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
BGQ  O1    O1    O  0  1  N  N  N  28.789  79.171  75.698  ?  ?  ?  O1    BGQ   1  
BGQ  C1    C1    C  0  1  N  N  N  29.404  78.090  74.968  ?  ?  ?  C1    BGQ   2  
BGQ  C2    C2    C  0  1  N  N  R  30.645  78.333  74.059  ?  ?  ?  C2    BGQ   3  
BGQ  O2    O2    O  0  1  N  N  N  31.675  79.059  74.731  ?  ?  ?  O2    BGQ   4  
BGQ  C3    C3    C  0  1  N  N  N  30.510  78.973  72.662  ?  ?  ?  C3    BGQ   5  
BGQ  C4    C4    C  0  1  N  N  N  29.162  79.036  71.957  ?  ?  ?  C4    BGQ   6  
BGQ  O4    O4    O  0  1  N  N  N  28.905  80.379  71.529  ?  ?  ?  O4    BGQ   7  
BGQ  H11C  H11C  H  0  0  N  N  N  29.707  77.342  75.715  ?  ?  ?  H11C  BGQ   8  
BGQ  H12C  H12C  H  0  0  N  N  N  28.622  77.666  74.321  ?  ?  ?  H12C  BGQ   9  
BGQ  H2    H2    H  0  1  N  N  N  31.054  77.329  73.871  ?  ?  ?  H2    BGQ  10  
BGQ  HA    HA    H  0  1  N  N  N  32.410  79.185  74.143  ?  ?  ?  HA    BGQ  11  
BGQ  H31C  H31C  H  0  0  N  N  N  30.862  80.011  72.758  ?  ?  ?  H31C  BGQ  12  
BGQ  H32C  H32C  H  0  0  N  N  N  31.186  78.416  71.996  ?  ?  ?  H32C  BGQ  13  
BGQ  H41C  H41C  H  0  0  N  N  N  29.175  78.369  71.082  ?  ?  ?  H41C  BGQ  14  
BGQ  H42C  H42C  H  0  0  N  N  N  28.371  78.715  72.651  ?  ?  ?  H42C  BGQ  15  
BGQ  H4    H4    H  0  1  N  N  N  28.064  80.416  71.089  ?  ?  ?  H4    BGQ  16  
#   #
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
BGQ  O1  C1    SING  N  N   1  
BGQ  C1  C2    SING  N  N   2  
BGQ  C2  O2    SING  N  N   3  
BGQ  C2  C3    SING  N  N   4  
BGQ  C3  C4    SING  N  N   5  
BGQ  C4  O4    SING  N  N   6  
BGQ  C1  H11C  SING  N  N   7  
BGQ  C1  H12C  SING  N  N   8  
BGQ  C2  H2    SING  N  N   9  
BGQ  O2  HA    SING  N  N  10  
BGQ  C3  H31C  SING  N  N  11  
BGQ  C3  H32C  SING  N  N  12  
BGQ  C4  H41C  SING  N  N  13  
BGQ  C4  H42C  SING  N  N  14  
BGQ  O4  H4    SING  N  N  15  
#   #
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
BGQ  SMILES            ACDLabs               12.01  "OCC(O)CCO"  
BGQ  InChI             InChI                 1.03   "InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m1/s1"  
BGQ  InChIKey          InChI                 1.03   ARXKVVRQIIOZGF-SCSAIBSYSA-N  
BGQ  SMILES_CANONICAL  CACTVS                3.385  "[O]C[C@H](O)CCO"  
BGQ  SMILES            CACTVS                3.385  "[O]C[CH](O)CCO"  
BGQ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C(CO)[C@H](C[O])O"  
BGQ  SMILES            "OpenEye OEToolkits"  1.7.6  "C(CO)C(C[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
BGQ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-butane-1,2,4-triol"  
BGQ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(3R)-4-$l^{1}-oxidanylbutane-1,3-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BGQ  "Create component"  2014-09-29  EBI   
BGQ  "Initial release"   2016-01-20  RCSB  
##
