data_DTB
#

_chem_comp.id                                   DTB
_chem_comp.name                                 "6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H18 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        D-DESTHIOBIOTIN
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-08-17
_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                       214.262
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DTB
_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       1DAM
_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
DTB  CN    CN    C  0  1  N  N  N  -3.145  22.488  13.006  -3.790  -1.121   0.246  CN    DTB   1  
DTB  O     O     O  0  1  N  N  N  -2.272  21.759  13.494  -4.259  -2.121   0.754  O     DTB   2  
DTB  N2    N2    N  0  1  N  N  N  -3.129  23.053  11.759  -2.576  -1.090  -0.318  N2    DTB   3  
DTB  CR    CR    C  0  1  N  N  R  -4.380  23.743  11.510  -2.317   0.263  -0.833  CR    DTB   4  
DTB  CS    CS    C  0  1  N  N  S  -4.777  24.040  13.008  -3.596   1.045  -0.477  CS    DTB   5  
DTB  N1    N1    N  0  1  N  N  N  -4.275  22.845  13.639  -4.443   0.047   0.196  N1    DTB   6  
DTB  CT    CT    C  0  1  N  N  N  -4.315  25.355  13.696  -3.272   2.205   0.467  CT    DTB   7  
DTB  CE    CE    C  0  1  N  N  N  -4.217  25.070  10.679  -1.101   0.879  -0.138  CE    DTB   8  
DTB  CD    CD    C  0  1  N  N  N  -5.578  25.692  10.317   0.157   0.099  -0.525  CD    DTB   9  
DTB  CG    CG    C  0  1  N  N  N  -5.641  26.784   9.267   1.373   0.715   0.170  CG    DTB  10  
DTB  CB    CB    C  0  1  N  N  N  -6.902  27.604   9.422   2.631  -0.065  -0.218  CB    DTB  11  
DTB  CA    CA    C  0  1  N  N  N  -6.964  28.689   8.318   3.847   0.550   0.477  CA    DTB  12  
DTB  C     C     C  0  1  N  N  N  -6.712  28.188   6.829   5.086  -0.218   0.095  C     DTB  13  
DTB  OI1   OI1   O  0  1  N  N  N  -7.365  27.219   6.380   5.005  -1.161  -0.656  OI1   DTB  14  
DTB  OI2   OI2   O  0  1  N  N  N  -5.799  28.743   6.205   6.280   0.145   0.590  OI2   DTB  15  
DTB  HN2   HN2   H  0  1  N  N  N  -2.366  22.998  11.114  -1.964  -1.840  -0.378  HN2   DTB  16  
DTB  HCR   HCR   H  0  1  N  N  N  -5.128  23.088  11.040  -2.171   0.240  -1.913  HCR   DTB  17  
DTB  HCS   HCS   H  0  1  N  N  N  -5.876  24.021  13.054  -4.085   1.410  -1.380  HCS   DTB  18  
DTB  HN1   HN1   H  0  1  N  N  N  -4.694  22.367  14.411  -5.331   0.211   0.549  HN1   DTB  19  
DTB  HCT1  HCT1  H  0  0  N  N  N  -4.688  25.379  14.730  -2.568   2.881  -0.018  HCT1  DTB  20  
DTB  HCT2  HCT2  H  0  0  N  N  N  -3.216  25.399  13.702  -4.188   2.745   0.707  HCT2  DTB  21  
DTB  HCT3  HCT3  H  0  0  N  N  N  -4.714  26.218  13.142  -2.829   1.815   1.383  HCT3  DTB  22  
DTB  HCE1  HCE1  H  0  0  N  N  N  -3.642  25.794  11.275  -0.993   1.919  -0.447  HCE1  DTB  23  
DTB  HCE2  HCE2  H  0  0  N  N  N  -3.671  24.844   9.751  -1.238   0.833   0.942  HCE2  DTB  24  
DTB  HCD1  HCD1  H  0  0  N  N  N  -6.222  24.872   9.966   0.050  -0.941  -0.216  HCD1  DTB  25  
DTB  HCD2  HCD2  H  0  0  N  N  N  -5.994  26.114  11.244   0.294   0.145  -1.606  HCD2  DTB  26  
DTB  HCG1  HCG1  H  0  0  N  N  N  -4.767  27.442   9.378   1.481   1.754  -0.139  HCG1  DTB  27  
DTB  HCG2  HCG2  H  0  0  N  N  N  -5.630  26.325   8.268   1.236   0.669   1.250  HCG2  DTB  28  
DTB  HCB1  HCB1  H  0  0  N  N  N  -7.779  26.945   9.336   2.524  -1.105   0.091  HCB1  DTB  29  
DTB  HCB2  HCB2  H  0  0  N  N  N  -6.903  28.088  10.410   2.769  -0.020  -1.298  HCB2  DTB  30  
DTB  HCA1  HCA1  H  0  0  N  N  N  -7.963  29.148   8.354   3.955   1.590   0.168  HCA1  DTB  31  
DTB  HCA2  HCA2  H  0  0  N  N  N  -6.203  29.449   8.550   3.710   0.504   1.557  HCA2  DTB  32  
DTB  HOI2  HOI2  H  0  0  N  N  N  -5.688  28.320   5.362   7.046  -0.377   0.316  HOI2  DTB  33  
#   #
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
DTB  CN   O     DOUB  N  N   1  
DTB  CN   N2    SING  N  N   2  
DTB  CN   N1    SING  N  N   3  
DTB  N2   CR    SING  N  N   4  
DTB  N2   HN2   SING  N  N   5  
DTB  CR   CS    SING  N  N   6  
DTB  CR   CE    SING  N  N   7  
DTB  CR   HCR   SING  N  N   8  
DTB  CS   N1    SING  N  N   9  
DTB  CS   CT    SING  N  N  10  
DTB  CS   HCS   SING  N  N  11  
DTB  N1   HN1   SING  N  N  12  
DTB  CT   HCT1  SING  N  N  13  
DTB  CT   HCT2  SING  N  N  14  
DTB  CT   HCT3  SING  N  N  15  
DTB  CE   CD    SING  N  N  16  
DTB  CE   HCE1  SING  N  N  17  
DTB  CE   HCE2  SING  N  N  18  
DTB  CD   CG    SING  N  N  19  
DTB  CD   HCD1  SING  N  N  20  
DTB  CD   HCD2  SING  N  N  21  
DTB  CG   CB    SING  N  N  22  
DTB  CG   HCG1  SING  N  N  23  
DTB  CG   HCG2  SING  N  N  24  
DTB  CB   CA    SING  N  N  25  
DTB  CB   HCB1  SING  N  N  26  
DTB  CB   HCB2  SING  N  N  27  
DTB  CA   C     SING  N  N  28  
DTB  CA   HCA1  SING  N  N  29  
DTB  CA   HCA2  SING  N  N  30  
DTB  C    OI1   DOUB  N  N  31  
DTB  C    OI2   SING  N  N  32  
DTB  OI2  HOI2  SING  N  N  33  
#   #
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
DTB  SMILES            ACDLabs               12.01  "C1(=O)NC(C(N1)C)CCCCCC(=O)O"  
DTB  InChI             InChI                 1.03   "InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1"  
DTB  InChIKey          InChI                 1.03   AUTOLBMXDDTRRT-JGVFFNPUSA-N  
DTB  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O"  
DTB  SMILES            CACTVS                3.385  "C[CH]1NC(=O)N[CH]1CCCCCC(O)=O"  
DTB  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O"  
DTB  SMILES            "OpenEye OEToolkits"  1.7.6  "CC1C(NC(=O)N1)CCCCCC(=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
DTB  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid"  
DTB  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "6-[(4R,5S)-5-methyl-2-oxidanylidene-imidazolidin-4-yl]hexanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DTB  "Create component"   1999-08-17  RCSB  
DTB  "Modify descriptor"  2011-06-04  RCSB  
DTB  "Modify synonyms"    2016-03-30  RCSB  
DTB  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     DTB
_pdbx_chem_comp_synonyms.name        D-DESTHIOBIOTIN
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
