data_BCH
#

_chem_comp.id                                   BCH
_chem_comp.name                                 "2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H20 N O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BUTYRYLTHIOCHOLINE
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2003-04-17
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       190.326
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BCH
_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       1P0P
_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
BCH  C21   C21   C  0  1  N  N  N  134.929  111.359  42.219   5.660   0.168   0.000  C21   BCH   1  
BCH  C20   C20   C  0  1  N  N  N  134.535  112.001  43.558   4.217   0.675   0.000  C20   BCH   2  
BCH  C19   C19   C  0  1  N  N  N  133.239  112.824  43.442   3.257  -0.517   0.000  C19   BCH   3  
BCH  C18   C18   C  0  1  N  N  N  133.359  114.016  42.469   1.836  -0.017   0.000  C18   BCH   4  
BCH  O12   O12   O  0  1  N  N  N  133.948  115.058  42.799   1.612   1.175   0.000  O12   BCH   5  
BCH  S17   S17   S  0  1  N  N  N  132.553  113.849  40.818   0.537  -1.132   0.000  S17   BCH   6  
BCH  C16   C16   C  0  1  N  N  N  132.960  115.407  39.867  -0.863   0.016   0.000  C16   BCH   7  
BCH  C15   C15   C  0  1  N  N  N  132.918  116.834  40.568  -2.172  -0.775   0.000  C15   BCH   8  
BCH  N14   N14   N  1  1  N  N  N  133.348  118.020  39.729  -3.308   0.156   0.000  N14   BCH   9  
BCH  C13   C13   C  0  1  N  N  N  133.300  117.766  38.236  -3.247   1.002  -1.199  C13   BCH  10  
BCH  C22   C22   C  0  1  N  N  N  134.727  118.411  40.086  -4.565  -0.604   0.000  C22   BCH  11  
BCH  C11   C11   C  0  1  N  N  N  132.438  119.105  40.039  -3.247   1.002   1.199  C11   BCH  12  
BCH  H211  1H21  H  0  0  N  N  N  135.867  110.763  42.303   6.344   1.017   0.000  H211  BCH  13  
BCH  H212  2H21  H  0  0  N  N  N  134.095  110.745  41.803   5.833  -0.438   0.890  H212  BCH  14  
BCH  H213  3H21  H  0  0  N  N  N  135.005  112.123  41.410   5.833  -0.438  -0.890  H213  BCH  15  
BCH  H201  1H20  H  0  0  N  N  N  134.458  111.237  44.366   4.045   1.280   0.890  H201  BCH  16  
BCH  H202  2H20  H  0  0  N  N  N  135.368  112.614  43.974   4.045   1.280  -0.890  H202  BCH  17  
BCH  H191  1H19  H  0  0  N  N  N  132.378  112.171  43.164   3.430  -1.122  -0.890  H191  BCH  18  
BCH  H192  2H19  H  0  0  N  N  N  132.895  113.165  44.446   3.430  -1.122   0.890  H192  BCH  19  
BCH  H161  1H16  H  0  0  N  N  N  133.967  115.277  39.407  -0.818   0.644   0.890  H161  BCH  20  
BCH  H162  2H16  H  0  0  N  N  N  132.301  115.444  38.968  -0.818   0.644  -0.890  H162  BCH  21  
BCH  H151  1H15  H  0  0  N  N  N  131.898  117.017  40.979  -2.217  -1.403  -0.890  H151  BCH  22  
BCH  H152  2H15  H  0  0  N  N  N  133.516  116.805  41.508  -2.217  -1.403   0.890  H152  BCH  23  
BCH  H131  1H13  H  0  0  N  N  N  133.616  118.638  37.618  -3.292   0.375  -2.089  H131  BCH  24  
BCH  H132  2H13  H  0  0  N  N  N  133.897  116.862  37.972  -4.090   1.694  -1.199  H132  BCH  25  
BCH  H133  3H13  H  0  0  N  N  N  132.286  117.416  37.930  -2.314   1.566  -1.199  H133  BCH  26  
BCH  H221  1H22  H  0  0  N  N  N  135.043  119.283  39.468  -4.610  -1.231   0.890  H221  BCH  27  
BCH  H222  2H22  H  0  0  N  N  N  134.837  118.607  41.177  -5.407   0.088   0.000  H222  BCH  28  
BCH  H223  3H22  H  0  0  N  N  N  135.439  117.557  40.002  -4.610  -1.231  -0.890  H223  BCH  29  
BCH  H111  1H11  H  0  0  N  N  N  132.754  119.977  39.421  -2.314   1.566   1.199  H111  BCH  30  
BCH  H112  2H11  H  0  0  N  N  N  131.365  118.833  39.898  -4.090   1.694   1.199  H112  BCH  31  
BCH  H113  3H11  H  0  0  N  N  N  132.383  119.334  41.128  -3.292   0.375   2.089  H113  BCH  32  
#   #
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
BCH  C21  C20   SING  N  N   1  
BCH  C21  H211  SING  N  N   2  
BCH  C21  H212  SING  N  N   3  
BCH  C21  H213  SING  N  N   4  
BCH  C20  C19   SING  N  N   5  
BCH  C20  H201  SING  N  N   6  
BCH  C20  H202  SING  N  N   7  
BCH  C19  C18   SING  N  N   8  
BCH  C19  H191  SING  N  N   9  
BCH  C19  H192  SING  N  N  10  
BCH  C18  O12   DOUB  N  N  11  
BCH  C18  S17   SING  N  N  12  
BCH  S17  C16   SING  N  N  13  
BCH  C16  C15   SING  N  N  14  
BCH  C16  H161  SING  N  N  15  
BCH  C16  H162  SING  N  N  16  
BCH  C15  N14   SING  N  N  17  
BCH  C15  H151  SING  N  N  18  
BCH  C15  H152  SING  N  N  19  
BCH  N14  C13   SING  N  N  20  
BCH  N14  C22   SING  N  N  21  
BCH  N14  C11   SING  N  N  22  
BCH  C13  H131  SING  N  N  23  
BCH  C13  H132  SING  N  N  24  
BCH  C13  H133  SING  N  N  25  
BCH  C22  H221  SING  N  N  26  
BCH  C22  H222  SING  N  N  27  
BCH  C22  H223  SING  N  N  28  
BCH  C11  H111  SING  N  N  29  
BCH  C11  H112  SING  N  N  30  
BCH  C11  H113  SING  N  N  31  
#   #
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
BCH  SMILES            ACDLabs               10.04  "O=C(SCC[N+](C)(C)C)CCC"  
BCH  SMILES_CANONICAL  CACTVS                3.341  "CCCC(=O)SCC[N+](C)(C)C"  
BCH  SMILES            CACTVS                3.341  "CCCC(=O)SCC[N+](C)(C)C"  
BCH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCC(=O)SCC[N+](C)(C)C"  
BCH  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCC(=O)SCC[N+](C)(C)C"  
BCH  InChI             InChI                 1.03   "InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1"  
BCH  InChIKey          InChI                 1.03   AWBGQVBMGBZGLS-UHFFFAOYSA-N  
#   #
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
BCH  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-(butanoylsulfanyl)-N,N,N-trimethylethanaminium"  
BCH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  2-butanoylsulfanylethyl-trimethyl-azanium  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BCH  "Create component"   2003-04-17  RCSB  
BCH  "Modify descriptor"  2011-06-04  RCSB  
BCH  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BCH
_pdbx_chem_comp_synonyms.name        BUTYRYLTHIOCHOLINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
