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-DETHIOBIOTIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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        ? 
_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 -1.149 -0.241 3.733  CN   DTB 1  
DTB O    O    O 0 1 N N N -2.272 21.759 13.494 -2.173 -0.740 4.158  O    DTB 2  
DTB N2   N2   N 0 1 N N N -3.129 23.053 11.759 -1.072 0.360  2.539  N2   DTB 3  
DTB CR   CR   C 0 1 N N R -4.380 23.743 11.510 0.301  0.855  2.333  CR   DTB 4  
DTB CS   CS   C 0 1 N N S -4.777 24.040 13.008 1.036  0.437  3.622  CS   DTB 5  
DTB N1   N1   N 0 1 N N N -4.275 22.845 13.639 0.002  -0.243 4.415  N1   DTB 6  
DTB CT   CT   C 0 1 N N N -4.315 25.355 13.696 2.183  -0.521 3.298  CT   DTB 7  
DTB CE   CE   C 0 1 N N N -4.217 25.070 10.679 0.934  0.188  1.110  CE   DTB 8  
DTB CD   CD   C 0 1 N N N -5.578 25.692 10.317 0.121  0.536  -0.138 CD   DTB 9  
DTB CG   CG   C 0 1 N N N -5.641 26.784 9.267  0.755  -0.129 -1.360 CG   DTB 10 
DTB CB   CB   C 0 1 N N N -6.902 27.604 9.422  -0.057 0.218  -2.609 CB   DTB 11 
DTB CA   CA   C 0 1 N N N -6.964 28.689 8.318  0.576  -0.448 -3.832 CA   DTB 12 
DTB C    C    C 0 1 N N N -6.712 28.188 6.829  -0.224 -0.105 -5.062 C    DTB 13 
DTB OI1  OI1  O 0 1 N N N -7.365 27.219 6.380  -1.201 0.599  -4.970 OI1  DTB 14 
DTB OI2  OI2  O 0 1 N N N -5.799 28.743 6.205  0.147  -0.583 -6.260 OI2  DTB 15 
DTB HN2  HN2  H 0 1 N N N -2.918 22.368 11.032 -1.803 0.457  1.909  HN2  DTB 16 
DTB HCR  HCR  H 0 1 N N N -5.116 23.170 10.898 0.304  1.939  2.221  HCR  DTB 17 
DTB HCS  HCS  H 0 1 N N N -5.869 24.248 13.092 1.409  1.314  4.151  HCS  DTB 18 
DTB HN1  HN1  H 0 1 N N N -4.665 22.324 14.424 0.134  -0.633 5.294  HN1  DTB 19 
DTB HCT1 1HCT H 0 0 N N N -4.595 25.564 14.754 2.668  -0.833 4.223  HCT1 DTB 20 
DTB HCT2 2HCT H 0 0 N N N -3.205 25.426 13.606 1.791  -1.396 2.781  HCT2 DTB 21 
DTB HCT3 3HCT H 0 0 N N N -4.647 26.214 13.068 2.909  -0.017 2.660  HCT3 DTB 22 
DTB HCE1 1HCE H 0 0 N N N -3.564 25.802 11.209 1.956  0.547  0.990  HCE1 DTB 23 
DTB HCE2 2HCE H 0 0 N N N -3.592 24.904 9.770  0.942  -0.892 1.249  HCE2 DTB 24 
DTB HCD1 1HCD H 0 0 N N N -6.277 24.874 10.023 -0.900 0.178  -0.017 HCD1 DTB 25 
DTB HCD2 2HCD H 0 0 N N N -6.058 26.067 11.250 0.113  1.617  -0.276 HCD2 DTB 26 
DTB HCG1 1HCG H 0 0 N N N -4.728 27.423 9.281  1.777  0.228  -1.481 HCG1 DTB 27 
DTB HCG2 2HCG H 0 0 N N N -5.540 26.371 8.235  0.763  -1.210 -1.222 HCG2 DTB 28 
DTB HCB1 1HCB H 0 0 N N N -7.816 26.966 9.434  -1.079 -0.140 -2.489 HCB1 DTB 29 
DTB HCB2 2HCB H 0 0 N N N -6.994 28.040 10.443 -0.065 1.299  -2.748 HCB2 DTB 30 
DTB HCA1 1HCA H 0 0 N N N -7.937 29.230 8.374  1.598  -0.089 -3.952 HCA1 DTB 31 
DTB HCA2 2HCA H 0 0 N N N -6.258 29.517 8.562  0.584  -1.529 -3.693 HCA2 DTB 32 
DTB HOI2 HOI2 H 0 0 N N N -5.648 28.443 5.316  -0.365 -0.363 -7.049 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              10.04 O=C1NC(C(N1)CCCCCC(=O)O)C                                                                                               
DTB InChI            InChI                1.02b InChI=1/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/f/h11-13H 
DTB InChIKey         InChI                1.02b AUTOLBMXDDTRRT-RQTZSDEGDO                                                                                               
DTB SMILES_CANONICAL CACTVS               3.341 C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O                                                                                       
DTB SMILES           CACTVS               3.341 C[CH]1NC(=O)N[CH]1CCCCCC(O)=O                                                                                           
DTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O                                                                                       
DTB SMILES           "OpenEye OEToolkits" 1.5.0 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              10.04 "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid"  
DTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid" 
# 
