data_DCK
#

_chem_comp.id                                   DCK
_chem_comp.name                                 "(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H16 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        D-carnitine
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2010-12-09
_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                       162.207
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DCK
_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       3PPO
_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
DCK  C01   C01   C  0  1  N  N  N  -1.810  28.946  10.450  -2.115   0.097  -1.538  C01   DCK   1  
DCK  N02   N02   N  1  1  N  N  N  -1.256  29.702   9.398  -2.247  -0.133  -0.093  N02   DCK   2  
DCK  C03   C03   C  0  1  N  N  N   0.052  29.224   9.276  -2.382   1.156   0.598  C03   DCK   3  
DCK  C04   C04   C  0  1  N  N  N  -1.990  29.384   8.227  -3.438  -0.955   0.165  C04   DCK   4  
DCK  C05   C05   C  0  1  N  N  N  -1.191  31.099   9.668  -1.054  -0.832   0.403  C05   DCK   5  
DCK  C06   C06   C  0  1  N  N  S  -2.023  32.163   8.982   0.198  -0.043   0.012  C06   DCK   6  
DCK  O07   O07   O  0  1  N  N  N  -3.372  32.012   8.944   0.211   1.204   0.710  O07   DCK   7  
DCK  C08   C08   C  0  1  N  N  N  -1.773  33.461   9.656   1.445  -0.848   0.384  C08   DCK   8  
DCK  C09   C09   C  0  1  N  N  N  -2.886  34.464   9.760   2.673  -0.128  -0.111  C09   DCK   9  
DCK  O10   O10   O  0  1  N  N  N  -3.934  34.085   9.753   2.562   0.921  -0.699  O10   DCK  10  
DCK  O11   O11   O  0  1  N  N  N  -2.705  35.771   9.470   3.890  -0.653   0.103  O11   DCK  11  
DCK  H01   H01   H  0  1  N  N  N  -2.851  29.259  10.618  -1.232   0.706  -1.729  H01   DCK  12  
DCK  H01A  H01A  H  0  0  N  N  N  -1.786  27.878  10.186  -2.015  -0.860  -2.051  H01A  DCK  13  
DCK  H01B  H01B  H  0  0  N  N  N  -1.225  29.111  11.367  -3.001   0.615  -1.906  H01B  DCK  14  
DCK  H03   H03   H  0  1  N  N  N   0.567  29.764   8.468  -3.352   1.595   0.361  H03   DCK  15  
DCK  H03A  H03A  H  0  0  N  N  N   0.590  29.382  10.223  -2.307   1.001   1.674  H03A  DCK  16  
DCK  H03B  H03B  H  0  0  N  N  N   0.029  28.149   9.042  -1.589   1.828   0.272  H03B  DCK  17  
DCK  H04   H04   H  0  1  N  N  N  -1.589  29.955   7.376  -3.337  -1.911  -0.348  H04   DCK  18  
DCK  H04A  H04A  H  0  0  N  N  N  -1.902  28.307   8.020  -3.536  -1.126   1.237  H04A  DCK  19  
DCK  H04B  H04B  H  0  0  N  N  N  -3.049  29.643   8.376  -4.323  -0.437  -0.203  H04B  DCK  20  
DCK  H05   H05   H  0  1  N  N  N  -1.455  31.186  10.732  -1.106  -0.916   1.488  H05   DCK  21  
DCK  H05A  H05A  H  0  0  N  N  N  -0.150  31.375   9.442  -1.007  -1.828  -0.037  H05A  DCK  22  
DCK  H06   H06   H  0  1  N  N  N  -1.695  32.090   7.935   0.191   0.141  -1.062  H06   DCK  23  
DCK  HO07  HO07  H  0  0  N  N  N  -3.789  32.806   9.257   0.218   1.117   1.673  HO07  DCK  24  
DCK  H08   H08   H  0  1  N  N  N  -1.477  33.221  10.688   1.498  -0.956   1.467  H08   DCK  25  
DCK  H08A  H08A  H  0  0  N  N  N  -0.967  33.952   9.091   1.391  -1.834  -0.078  H08A  DCK  26  
DCK  HO11  HO11  H  0  0  N  N  N  -3.546  36.177   9.298   4.648  -0.155  -0.232  HO11  DCK  27  
#   #
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
DCK  C01  N02   SING  N  N   1  
DCK  N02  C03   SING  N  N   2  
DCK  N02  C04   SING  N  N   3  
DCK  N02  C05   SING  N  N   4  
DCK  C05  C06   SING  N  N   5  
DCK  C06  O07   SING  N  N   6  
DCK  C06  C08   SING  N  N   7  
DCK  C08  C09   SING  N  N   8  
DCK  C09  O10   DOUB  N  N   9  
DCK  C09  O11   SING  N  N  10  
DCK  C01  H01   SING  N  N  11  
DCK  C01  H01A  SING  N  N  12  
DCK  C01  H01B  SING  N  N  13  
DCK  C03  H03   SING  N  N  14  
DCK  C03  H03A  SING  N  N  15  
DCK  C03  H03B  SING  N  N  16  
DCK  C04  H04   SING  N  N  17  
DCK  C04  H04A  SING  N  N  18  
DCK  C04  H04B  SING  N  N  19  
DCK  C05  H05   SING  N  N  20  
DCK  C05  H05A  SING  N  N  21  
DCK  C06  H06   SING  N  N  22  
DCK  O07  HO07  SING  N  N  23  
DCK  C08  H08   SING  N  N  24  
DCK  C08  H08A  SING  N  N  25  
DCK  O11  HO11  SING  N  N  26  
#   #
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
DCK  SMILES            ACDLabs               12.01  "O=C(O)CC(O)C[N+](C)(C)C"  
DCK  SMILES_CANONICAL  CACTVS                3.370  "C[N+](C)(C)C[C@@H](O)CC(O)=O"  
DCK  SMILES            CACTVS                3.370  "C[N+](C)(C)C[CH](O)CC(O)=O"  
DCK  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "C[N+](C)(C)C[C@H](CC(=O)O)O"  
DCK  SMILES            "OpenEye OEToolkits"  1.7.0  "C[N+](C)(C)CC(CC(=O)O)O"  
DCK  InChI             InChI                 1.03   "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1"  
DCK  InChIKey          InChI                 1.03   PHIQHXFUZVPYII-LURJTMIESA-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
DCK  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium"  
DCK  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "[(2S)-2,4-dihydroxy-4-oxo-butyl]-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
DCK  "Create component"   2010-12-09  PDBJ  
DCK  "Modify descriptor"  2011-06-04  RCSB  
DCK  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DCK
_pdbx_chem_comp_synonyms.name        D-carnitine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
