data_CHH
#

_chem_comp.id                                   CHH
_chem_comp.name                                 "N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H18 N O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        4-KETOAMYLTRIMETHYLAMMONIUM
_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                        NWB
_chem_comp.formula_weight                       144.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CHH
_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       ?
_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
CHH  O7    O7    O  0  1  N  N  N  29.567  14.907  13.499   2.616   1.253   0.000  O7    CHH   1  
CHH  C5    C5    C  0  1  N  N  N  28.862  15.269  12.319   2.737   0.052   0.000  C5    CHH   2  
CHH  C6    C6    C  0  1  N  N  N  29.754  14.989  11.103   4.111  -0.567   0.000  C6    CHH   3  
CHH  C4    C4    C  0  1  N  N  N  28.385  16.740  12.383   1.514  -0.829   0.000  C4    CHH   4  
CHH  C3    C3    C  0  1  N  N  N  27.642  17.144  13.663   0.257   0.044   0.000  C3    CHH   5  
CHH  C2    C2    C  0  1  N  N  N  27.584  18.677  13.726  -0.985  -0.850   0.000  C2    CHH   6  
CHH  N1    N1    N  1  1  N  N  N  26.828  19.282  14.848  -2.191  -0.012   0.000  N1    CHH   7  
CHH  C9    C9    C  0  1  N  N  N  27.414  18.947  16.136  -2.198   0.836  -1.199  C9    CHH   8  
CHH  C10   C10   C  0  1  N  N  N  25.403  18.886  14.824  -3.383  -0.870   0.000  C10   CHH   9  
CHH  C8    C8    C  0  1  N  N  N  26.934  20.749  14.694  -2.198   0.836   1.199  C8    CHH  10  
CHH  H61   1H6   H  0  1  N  N  N  30.288  14.039  11.251   4.864   0.220   0.000  H61   CHH  11  
CHH  H62   2H6   H  0  1  N  N  N  30.482  15.805  10.987   4.231  -1.185   0.890  H62   CHH  12  
CHH  H63   3H6   H  0  1  N  N  N  29.131  14.922  10.199   4.231  -1.185  -0.890  H63   CHH  13  
CHH  H41   1H4   H  0  1  N  N  N  27.663  16.860  11.562   1.519  -1.458  -0.890  H41   CHH  14  
CHH  H42   2H4   H  0  1  N  N  N  29.277  17.379  12.304   1.519  -1.458   0.890  H42   CHH  15  
CHH  H31   1H3   H  0  1  N  N  N  28.168  16.750  14.545   0.252   0.673   0.890  H31   CHH  16  
CHH  H32   2H3   H  0  1  N  N  N  26.622  16.732  13.648   0.252   0.673  -0.890  H32   CHH  17  
CHH  H21   1H2   H  0  1  N  N  N  27.044  18.982  12.818  -0.979  -1.479  -0.890  H21   CHH  18  
CHH  H22   2H2   H  0  1  N  N  N  28.621  19.034  13.809  -0.979  -1.479   0.890  H22   CHH  19  
CHH  H91   1H9   H  0  1  N  N  N  27.004  17.988  16.487  -2.193   0.207  -2.089  H91   CHH  20  
CHH  H92   2H9   H  0  1  N  N  N  27.175  19.737  16.864  -3.094   1.458  -1.199  H92   CHH  21  
CHH  H93   3H9   H  0  1  N  N  N  28.506  18.862  16.032  -1.314   1.473  -1.199  H93   CHH  22  
CHH  H101  1H10  H  0  0  N  N  N  25.299  17.922  14.304  -3.378  -1.500   0.890  H101  CHH  23  
CHH  H102  2H10  H  0  0  N  N  N  24.818  19.653  14.296  -4.279  -0.249   0.000  H102  CHH  24  
CHH  H103  3H10  H  0  0  N  N  N  25.032  18.788  15.855  -3.378  -1.500  -0.890  H103  CHH  25  
CHH  H81   1H8   H  0  1  N  N  N  26.064  21.122  14.134  -1.314   1.473   1.199  H81   CHH  26  
CHH  H82   2H8   H  0  1  N  N  N  27.856  20.994  14.147  -3.094   1.458   1.199  H82   CHH  27  
CHH  H83   3H8   H  0  1  N  N  N  26.960  21.221  15.687  -2.193   0.207   2.089  H83   CHH  28  
#   #
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
CHH  O7   C5    DOUB  N  N   1  
CHH  C5   C6    SING  N  N   2  
CHH  C5   C4    SING  N  N   3  
CHH  C6   H61   SING  N  N   4  
CHH  C6   H62   SING  N  N   5  
CHH  C6   H63   SING  N  N   6  
CHH  C4   C3    SING  N  N   7  
CHH  C4   H41   SING  N  N   8  
CHH  C4   H42   SING  N  N   9  
CHH  C3   C2    SING  N  N  10  
CHH  C3   H31   SING  N  N  11  
CHH  C3   H32   SING  N  N  12  
CHH  C2   N1    SING  N  N  13  
CHH  C2   H21   SING  N  N  14  
CHH  C2   H22   SING  N  N  15  
CHH  N1   C9    SING  N  N  16  
CHH  N1   C10   SING  N  N  17  
CHH  N1   C8    SING  N  N  18  
CHH  C9   H91   SING  N  N  19  
CHH  C9   H92   SING  N  N  20  
CHH  C9   H93   SING  N  N  21  
CHH  C10  H101  SING  N  N  22  
CHH  C10  H102  SING  N  N  23  
CHH  C10  H103  SING  N  N  24  
CHH  C8   H81   SING  N  N  25  
CHH  C8   H82   SING  N  N  26  
CHH  C8   H83   SING  N  N  27  
#   #
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
CHH  SMILES            ACDLabs               10.04  "O=C(C)CCC[N+](C)(C)C"  
CHH  SMILES_CANONICAL  CACTVS                3.341  "CC(=O)CCC[N+](C)(C)C"  
CHH  SMILES            CACTVS                3.341  "CC(=O)CCC[N+](C)(C)C"  
CHH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC(=O)CCC[N+](C)(C)C"  
CHH  SMILES            "OpenEye OEToolkits"  1.5.0  "CC(=O)CCC[N+](C)(C)C"  
CHH  InChI             InChI                 1.03   "InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1"  
CHH  InChIKey          InChI                 1.03   UKCYTFTWLWVZSO-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
CHH  "SYSTEMATIC NAME"  ACDLabs               10.04  "N,N,N-trimethyl-4-oxopentan-1-aminium"  
CHH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "trimethyl-(4-oxopentyl)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
CHH  "Create component"   2006-06-14  RCSB  
CHH  "Modify descriptor"  2011-06-04  RCSB  
CHH  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CHH
_pdbx_chem_comp_synonyms.name        4-KETOAMYLTRIMETHYLAMMONIUM
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
