data_SCU
#

_chem_comp.id                                   SCU
_chem_comp.name                                 "N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H18 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SUCCINYLMONOCHOLINE
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2006-06-14
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       188.244
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SCU
_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       2HA2
_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
SCU  O13   O13   O  0  1  N  N  N  30.776  19.243  11.305   1.187  -1.692  -0.347  O13   SCU   1  
SCU  C12   C12   C  0  1  N  N  N  29.937  18.850  12.101   0.951  -0.580   0.064  C12   SCU   2  
SCU  C11   C11   C  0  1  N  N  N  29.112  17.603  11.868   2.054   0.444   0.142  C11   SCU   3  
SCU  C6    C6    C  0  1  N  N  N  29.895  16.347  11.510   3.361  -0.175  -0.357  C6    SCU   4  
SCU  C5    C5    C  0  1  N  N  N  29.375  15.298  12.461   4.464   0.850  -0.279  C5    SCU   5  
SCU  O4    O4    O  0  1  N  N  N  30.028  15.077  13.477   5.476   0.602   0.331  O4    SCU   6  
SCU  O14   O14   O  0  1  N  N  N  29.692  19.642  13.305  -0.292  -0.258   0.453  O14   SCU   7  
SCU  C15   C15   C  0  1  N  N  N  28.735  20.700  13.224  -1.355  -1.245   0.378  C15   SCU   8  
SCU  C16   C16   C  0  1  N  N  N  27.649  20.782  14.308  -2.662  -0.626   0.876  C16   SCU   9  
SCU  N17   N17   N  1  1  N  N  N  26.930  19.520  14.564  -3.105   0.409  -0.067  N17   SCU  10  
SCU  C20   C20   C  0  1  N  N  N  27.620  18.825  15.661  -3.209  -0.168  -1.414  C20   SCU  11  
SCU  C19   C19   C  0  1  N  N  N  25.541  19.772  14.955  -2.131   1.509  -0.079  C19   SCU  12  
SCU  C18   C18   C  0  1  N  N  N  26.822  18.710  13.351  -4.417   0.922   0.349  C18   SCU  13  
SCU  H111  1H11  H  0  0  N  N  N  28.475  17.820  10.998   1.798   1.302  -0.480  H111  SCU  14  
SCU  H112  2H11  H  0  0  N  N  N  28.562  17.394  12.797   2.176   0.769   1.175  H112  SCU  15  
SCU  H61   1H6   H  0  1  N  N  N  30.982  16.492  11.602   3.618  -1.032   0.266  H61   SCU  16  
SCU  H62   2H6   H  0  1  N  N  N  29.723  16.056  10.463   3.239  -0.499  -1.390  H62   SCU  17  
SCU  H5    H5    H  0  1  N  N  N  28.461  14.761  12.256   4.348   1.805  -0.769  H5    SCU  18  
SCU  H151  1H15  H  0  0  N  N  N  28.183  20.505  12.293  -1.098  -2.103   1.000  H151  SCU  19  
SCU  H152  2H15  H  0  0  N  N  N  29.301  21.642  13.273  -1.477  -1.570  -0.655  H152  SCU  20  
SCU  H161  1H16  H  0  0  N  N  N  26.899  21.499  13.944  -2.502  -0.179   1.857  H161  SCU  21  
SCU  H162  2H16  H  0  0  N  N  N  28.136  21.086  15.247  -3.426  -1.401   0.951  H162  SCU  22  
SCU  H201  1H20  H  0  0  N  N  N  26.999  18.864  16.568  -2.235  -0.549  -1.723  H201  SCU  23  
SCU  H202  2H20  H  0  0  N  N  N  28.585  19.315  15.856  -3.931  -0.984  -1.405  H202  SCU  24  
SCU  H203  3H20  H  0  0  N  N  N  27.792  17.776  15.380  -3.537   0.600  -2.114  H203  SCU  25  
SCU  H191  1H19  H  0  0  N  N  N  24.904  18.950  14.596  -2.539   2.349  -0.641  H191  SCU  26  
SCU  H192  2H19  H  0  0  N  N  N  25.202  20.720  14.512  -1.923   1.821   0.944  H192  SCU  27  
SCU  H193  3H19  H  0  0  N  N  N  25.474  19.835  16.051  -1.208   1.171  -0.551  H193  SCU  28  
SCU  H181  1H18  H  0  0  N  N  N  25.899  18.113  13.390  -5.140   0.106   0.358  H181  SCU  29  
SCU  H182  2H18  H  0  0  N  N  N  27.691  18.039  13.280  -4.340   1.350   1.348  H182  SCU  30  
SCU  H183  3H18  H  0  0  N  N  N  26.795  19.369  12.471  -4.745   1.690  -0.351  H183  SCU  31  
#   #
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
SCU  O13  C12   DOUB  N  N   1  
SCU  C12  C11   SING  N  N   2  
SCU  C12  O14   SING  N  N   3  
SCU  C11  C6    SING  N  N   4  
SCU  C11  H111  SING  N  N   5  
SCU  C11  H112  SING  N  N   6  
SCU  C6   C5    SING  N  N   7  
SCU  C6   H61   SING  N  N   8  
SCU  C6   H62   SING  N  N   9  
SCU  C5   O4    DOUB  N  N  10  
SCU  C5   H5    SING  N  N  11  
SCU  O14  C15   SING  N  N  12  
SCU  C15  C16   SING  N  N  13  
SCU  C15  H151  SING  N  N  14  
SCU  C15  H152  SING  N  N  15  
SCU  C16  N17   SING  N  N  16  
SCU  C16  H161  SING  N  N  17  
SCU  C16  H162  SING  N  N  18  
SCU  N17  C20   SING  N  N  19  
SCU  N17  C19   SING  N  N  20  
SCU  N17  C18   SING  N  N  21  
SCU  C20  H201  SING  N  N  22  
SCU  C20  H202  SING  N  N  23  
SCU  C20  H203  SING  N  N  24  
SCU  C19  H191  SING  N  N  25  
SCU  C19  H192  SING  N  N  26  
SCU  C19  H193  SING  N  N  27  
SCU  C18  H181  SING  N  N  28  
SCU  C18  H182  SING  N  N  29  
SCU  C18  H183  SING  N  N  30  
#   #
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
SCU  SMILES            ACDLabs               10.04  "O=CCCC(=O)OCC[N+](C)(C)C"  
SCU  SMILES_CANONICAL  CACTVS                3.341  "C[N+](C)(C)CCOC(=O)CCC=O"  
SCU  SMILES            CACTVS                3.341  "C[N+](C)(C)CCOC(=O)CCC=O"  
SCU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[N+](C)(C)CCOC(=O)CCC=O"  
SCU  SMILES            "OpenEye OEToolkits"  1.5.0  "C[N+](C)(C)CCOC(=O)CCC=O"  
SCU  InChI             InChI                 1.03   "InChI=1S/C9H18NO3/c1-10(2,3)6-8-13-9(12)5-4-7-11/h7H,4-6,8H2,1-3H3/q+1"  
SCU  InChIKey          InChI                 1.03   RIRQNBQBGSVENV-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
SCU  "SYSTEMATIC NAME"  ACDLabs               10.04  "N,N,N-trimethyl-2-[(4-oxobutanoyl)oxy]ethanaminium"  
SCU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "trimethyl-[2-(4-oxobutanoyloxy)ethyl]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
SCU  "Create component"   2006-06-14  RCSB  
SCU  "Modify descriptor"  2011-06-04  RCSB  
SCU  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SCU
_pdbx_chem_comp_synonyms.name        SUCCINYLMONOCHOLINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
