data_LW2
#

_chem_comp.id                                   LW2
_chem_comp.name                                 "(3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H10 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-20
_chem_comp.pdbx_modified_date                   2019-06-07
_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                       186.228
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ?
_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  N
_chem_comp.pdbx_model_coordinates_db_code       5ZOL
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
LW2  C1   C1   C  0  1  N  N  N  -13.697  -4.656  54.906   3.475   1.419   0.072  C1   LW2   1  
LW2  C2   C2   C  0  1  N  N  N  -12.490  -3.849  54.455   2.723   0.152  -0.242  C2   LW2   2  
LW2  C3   C3   C  0  1  N  N  S  -11.176  -3.566  55.323   1.269   0.216  -0.632  C3   LW2   3  
LW2  C5   C4   C  0  1  N  N  S  -10.752  -2.026  55.566   0.419   0.493   0.610  C5   LW2   4  
LW2  C7   C5   C  0  1  Y  N  N   -9.502  -1.983  56.488  -1.041   0.435   0.243  C7   LW2   5  
LW2  C8   C6   C  0  1  Y  N  N   -9.082  -1.026  57.441  -1.793   1.487  -0.086  C8   LW2   6  
LW2  C9   C7   C  0  1  Y  N  N   -7.799  -1.363  58.143  -3.111   1.189  -0.386  C9   LW2   7  
LW2  C10  C8   C  0  1  Y  N  N   -7.277  -2.587  57.698  -3.430  -0.103  -0.301  C10  LW2   8  
LW2  O4   O1   O  0  1  N  N  N  -10.117  -4.190  54.631   0.875  -1.031  -1.209  O4   LW2   9  
LW2  O6   O2   O  0  1  N  N  N  -10.468  -1.538  54.256   0.699  -0.491   1.608  O6   LW2  10  
LW2  O12  O3   O  0  1  N  N  N  -12.518  -3.367  53.299   3.286  -0.915  -0.181  O12  LW2  11  
LW2  S11  S1   S  0  1  Y  N  N   -8.317  -3.270  56.494  -2.013  -1.029   0.176  S11  LW2  12  
LW2  H1   H1   H  0  1  N  N  N  -14.441  -4.687  54.097   3.388   1.639   1.136  H1   LW2  13  
LW2  H2   H2   H  0  1  N  N  N  -13.381  -5.680  55.153   4.526   1.292  -0.187  H2   LW2  14  
LW2  H3   H3   H  0  1  N  N  N  -14.142  -4.185  55.795   3.056   2.243  -0.505  H3   LW2  15  
LW2  H4   H4   H  0  1  N  N  N  -11.316  -4.033  56.309   1.122   1.015  -1.358  H4   LW2  16  
LW2  H5   H5   H  0  1  N  N  N  -11.588  -1.487  56.035   0.657   1.483   0.999  H5   LW2  17  
LW2  H6   H6   H  0  1  N  N  N   -9.640  -0.125  57.647  -1.403   2.493  -0.116  H6   LW2  18  
LW2  H7   H7   H  0  1  N  N  N   -7.336  -0.742  58.896  -3.828   1.947  -0.668  H7   LW2  19  
LW2  H8   H8   H  0  1  N  N  N   -6.362  -3.037  58.054  -4.407  -0.518  -0.497  H8   LW2  20  
LW2  H9   H9   H  0  1  N  N  N  -10.344  -4.274  53.712   0.979  -1.789  -0.617  H9   LW2  21  
LW2  H10  H10  H  0  1  N  N  N  -11.027  -1.977  53.626   0.510  -1.398   1.330  H10  LW2  22  
#   #
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
LW2  O12  C2   DOUB  N  N   1  
LW2  O6   C5   SING  N  N   2  
LW2  C2   C1   SING  N  N   3  
LW2  C2   C3   SING  N  N   4  
LW2  O4   C3   SING  N  N   5  
LW2  C3   C5   SING  N  N   6  
LW2  C5   C7   SING  N  N   7  
LW2  C7   S11  SING  Y  N   8  
LW2  C7   C8   DOUB  Y  N   9  
LW2  S11  C10  SING  Y  N  10  
LW2  C8   C9   SING  Y  N  11  
LW2  C10  C9   DOUB  Y  N  12  
LW2  C1   H1   SING  N  N  13  
LW2  C1   H2   SING  N  N  14  
LW2  C1   H3   SING  N  N  15  
LW2  C3   H4   SING  N  N  16  
LW2  C5   H5   SING  N  N  17  
LW2  C8   H6   SING  N  N  18  
LW2  C9   H7   SING  N  N  19  
LW2  C10  H8   SING  N  N  20  
LW2  O4   H9   SING  N  N  21  
LW2  O6   H10  SING  N  N  22  
#   #
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
LW2  SMILES            ACDLabs               12.01  "CC(C(C(c1sccc1)O)O)=O"  
LW2  InChI             InChI                 1.03   "InChI=1S/C8H10O3S/c1-5(9)7(10)8(11)6-3-2-4-12-6/h2-4,7-8,10-11H,1H3/t7-,8-/m1/s1"  
LW2  InChIKey          InChI                 1.03   IGRSBLNSJJCYEW-HTQZYQBOSA-N  
LW2  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)[C@@H](O)[C@H](O)c1sccc1"  
LW2  SMILES            CACTVS                3.385  "CC(=O)[CH](O)[CH](O)c1sccc1"  
LW2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CC(=O)[C@H]([C@@H](c1cccs1)O)O"  
LW2  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(=O)C(C(c1cccs1)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
LW2  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,4S)-3,4-dihydroxy-4-(thiophen-2-yl)butan-2-one"  
LW2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(3~{S},4~{S})-3,4-bis(oxidanyl)-4-thiophen-2-yl-butan-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LW2  "Create component"  2018-04-20  PDBJ  
LW2  "Modify atom id"    2019-06-03  PDBJ  
LW2  "Initial release"   2019-06-12  RCSB  
##
