data_TBM
# 
_chem_comp.id                                    TBM 
_chem_comp.name                                  "4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H21 N O3" 
_chem_comp.mon_nstd_parent_comp_id               THR 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         TMB 
_chem_comp.formula_weight                        215.289 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     TBM 
_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        1CWJ 
_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 
TBM N    N    N 0 1 N N N 5.387 34.911 19.656 1.215  0.598  -1.434 N    TBM 1  
TBM CT   CT   C 0 1 N N N 5.064 33.895 20.484 2.297  0.003  -0.639 CT   TBM 2  
TBM CN   CN   C 0 1 N N N 4.826 36.314 19.804 1.726  0.739  -2.804 CN   TBM 3  
TBM CA   CA   C 0 1 N N S 6.588 34.666 18.839 0.135  -0.395 -1.486 CA   TBM 4  
TBM C    C    C 0 1 N N N 7.838 35.462 19.278 -0.608 -0.260 -2.790 C    TBM 5  
TBM O    O    O 0 1 N N N 7.834 36.293 20.193 -0.893 -1.246 -3.429 O    TBM 6  
TBM OXT  OXT  O 0 1 N Y N 8.994 35.126 18.690 -0.955 0.954  -3.242 OXT  TBM 7  
TBM CB   CB   C 0 1 N N R 6.344 34.935 17.302 -0.830 -0.162 -0.322 CB   TBM 8  
TBM OG1  OG1  O 0 1 N N N 6.152 36.332 17.128 -1.332 1.173  -0.380 OG1  TBM 9  
TBM CG2  CG2  C 0 1 N N R 5.128 34.160 16.738 -0.092 -0.373 1.001  CG2  TBM 10 
TBM CD1  CD1  C 0 1 N N N 5.310 32.642 16.998 0.445  -1.804 1.063  CD1  TBM 11 
TBM CD2  CD2  C 0 1 N N N 4.951 34.477 15.221 -1.057 -0.140 2.165  CD2  TBM 12 
TBM CE   CE   C 0 1 N N N 6.098 34.062 14.277 -0.330 -0.348 3.469  CE   TBM 13 
TBM CZ   CZ   C 0 1 N N N 6.679 34.875 13.398 -0.244 0.632  4.334  CZ   TBM 14 
TBM CH   CH   C 0 1 N N N 7.815 34.375 12.516 0.482  0.424  5.638  CH   TBM 15 
TBM HCT1 1HCT H 0 0 N N N 5.476 32.864 20.375 3.070  0.751  -0.459 HCT1 TBM 16 
TBM HCT2 2HCT H 0 0 N N N 5.281 34.232 21.524 1.899  -0.343 0.314  HCT2 TBM 17 
TBM HCT3 3HCT H 0 0 N N N 3.952 33.809 20.487 2.726  -0.838 -1.181 HCT3 TBM 18 
TBM HCN1 1HCN H 0 0 N N N 5.092 37.153 19.120 2.647  1.322  -2.790 HCN1 TBM 19 
TBM HCN2 2HCN H 0 0 N N N 3.714 36.228 19.807 1.927  -0.247 -3.220 HCN2 TBM 20 
TBM HCN3 3HCN H 0 0 N N N 5.043 36.651 20.844 0.983  1.248  -3.418 HCN3 TBM 21 
TBM HA   HA   H 0 1 N N N 6.792 33.583 19.010 0.558  -1.397 -1.412 HA   TBM 22 
TBM HXT  HXT  H 0 1 N Y N 9.762 35.615 18.959 -1.432 1.041  -4.079 HXT  TBM 23 
TBM HB   HB   H 0 1 N N N 7.234 34.572 16.736 -1.659 -0.866 -0.392 HB   TBM 24 
TBM HG1  HG1  H 0 1 N N N 6.005 36.493 16.203 -0.564 1.760  -0.389 HG1  TBM 25 
TBM HG2  HG2  H 0 1 N N N 4.196 34.484 17.258 0.737  0.329  1.070  HG2  TBM 26 
TBM HD11 1HD1 H 0 0 N N N 4.434 32.083 16.591 -0.384 -2.507 0.993  HD11 TBM 27 
TBM HD12 2HD1 H 0 0 N N N 6.276 32.259 16.593 1.132  -1.970 0.233  HD12 TBM 28 
TBM HD13 3HD1 H 0 0 N N N 5.487 32.418 18.076 0.970  -1.954 2.006  HD13 TBM 29 
TBM HD22 1HD2 H 0 0 N N N 3.993 34.034 14.858 -1.887 -0.843 2.095  HD22 TBM 30 
TBM HD23 2HD2 H 0 0 N N N 4.738 35.563 15.091 -1.440 0.879  2.121  HD23 TBM 31 
TBM HE   HE   H 0 1 N N N 6.559 33.061 14.224 0.118  -1.304 3.690  HE   TBM 32 
TBM HZ   HZ   H 0 1 N N N 6.249 35.891 13.400 -0.693 1.588  4.112  HZ   TBM 33 
TBM HH1  1HH  H 0 1 N N N 8.301 35.056 11.779 0.449  1.343  6.222  HH1  TBM 34 
TBM HH2  2HH  H 0 1 N N N 8.607 33.949 13.174 0.002  -0.378 6.197  HH2  TBM 35 
TBM HH3  3HH  H 0 1 N N N 7.461 33.467 11.972 1.520  0.158  5.437  HH3  TBM 36 
# 
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 
TBM N   CT   SING N N 1  
TBM N   CN   SING N N 2  
TBM N   CA   SING N N 3  
TBM CT  HCT1 SING N N 4  
TBM CT  HCT2 SING N N 5  
TBM CT  HCT3 SING N N 6  
TBM CN  HCN1 SING N N 7  
TBM CN  HCN2 SING N N 8  
TBM CN  HCN3 SING N N 9  
TBM CA  C    SING N N 10 
TBM CA  CB   SING N N 11 
TBM CA  HA   SING N N 12 
TBM C   O    DOUB N N 13 
TBM C   OXT  SING N N 14 
TBM OXT HXT  SING N N 15 
TBM CB  OG1  SING N N 16 
TBM CB  CG2  SING N N 17 
TBM CB  HB   SING N N 18 
TBM OG1 HG1  SING N N 19 
TBM CG2 CD1  SING N N 20 
TBM CG2 CD2  SING N N 21 
TBM CG2 HG2  SING N N 22 
TBM CD1 HD11 SING N N 23 
TBM CD1 HD12 SING N N 24 
TBM CD1 HD13 SING N N 25 
TBM CD2 CE   SING N N 26 
TBM CD2 HD22 SING N N 27 
TBM CD2 HD23 SING N N 28 
TBM CE  CZ   DOUB N E 29 
TBM CE  HE   SING N N 30 
TBM CZ  CH   SING N N 31 
TBM CZ  HZ   SING N N 32 
TBM CH  HH1  SING N N 33 
TBM CH  HH2  SING N N 34 
TBM CH  HH3  SING N N 35 
# 
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 
TBM SMILES           ACDLabs              10.04 "O=C(O)C(N(C)C)C(O)C(C/C=C/C)C"                                                                                          
TBM InChI            InChI                1.02b "InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1/f/h14H" 
TBM InChIKey         InChI                1.02b COYQGLCTWTYPNM-NWACCPFRDR                                                                                                
TBM SMILES_CANONICAL CACTVS               3.341 "C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)C)C(O)=O"                                                                            
TBM SMILES           CACTVS               3.341 "CC=CC[CH](C)[CH](O)[CH](N(C)C)C(O)=O"                                                                                   
TBM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C\C[C@@H](C)[C@H]([C@@H](C(=O)O)N(C)C)O"                                                                            
TBM SMILES           "OpenEye OEToolkits" 1.5.0 "CC=CCC(C)C(C(C(=O)O)N(C)C)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 
TBM "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid" 
TBM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E,2S,3R,4R)-2-dimethylamino-3-hydroxy-4-methyl-oct-6-enoic acid"       
# 
