data_BMT
# 
_chem_comp.id                                    BMT 
_chem_comp.name                                  "4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H19 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                         ? 
_chem_comp.formula_weight                        201.263 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     BMT 
_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 
BMT N    N    N 0 1 N N N 46.842 99.162  34.055 1.202  -0.909 1.475  N    BMT 1  
BMT CN   CN   C 0 1 N N N 48.254 98.801  33.654 2.494  -0.532 2.063  CN   BMT 2  
BMT CA   CA   C 0 1 N N S 45.931 99.798  33.106 0.325  0.263  1.596  CA   BMT 3  
BMT C    C    C 0 1 N N N 45.548 98.859  31.966 -0.416 0.202  2.906  C    BMT 4  
BMT O    O    O 0 1 N Y N 44.548 99.334  31.222 -0.742 1.223  3.464  O    BMT 5  
BMT OXT  OXT  O 0 1 N Y N 46.059 97.723  31.819 -0.715 -0.986 3.454  OXT  BMT 6  
BMT CB   CB   C 0 1 N N R 46.523 101.132 32.536 -0.678 0.271  0.441  CB   BMT 7  
BMT OG1  OG1  O 0 1 N N N 47.663 100.878 31.709 -1.466 -0.918 0.487  OG1  BMT 8  
BMT CG2  CG2  C 0 1 N N R 46.884 102.155 33.653 0.075  0.334  -0.888 CG2  BMT 9  
BMT CD1  CD1  C 0 1 N N N 45.787 102.313 34.735 0.919  1.609  -0.937 CD1  BMT 10 
BMT CD2  CD2  C 0 1 N N N 47.427 103.519 33.194 -0.928 0.342  -2.043 CD2  BMT 11 
BMT CE   CE   C 0 1 N N N 46.401 104.454 32.554 -0.185 0.403  -3.353 CE   BMT 12 
BMT CZ   CZ   C 0 1 N N N 46.295 104.555 31.137 -0.329 -0.556 -4.232 CZ   BMT 13 
BMT CH   CH   C 0 1 N N N 45.302 105.515 30.500 0.412  -0.495 -5.543 CH   BMT 14 
BMT H    HN   H 0 1 N N N 46.389 98.321  34.414 1.362  -1.050 0.489  H    BMT 15 
BMT HN1  1HCN H 0 1 N N N 48.949 98.315  34.378 3.183  -1.375 1.996  HN1  BMT 16 
BMT HN2  2HCN H 0 1 N N N 48.202 98.162  32.741 2.907  0.317  1.520  HN2  BMT 17 
BMT HN3  3HCN H 0 1 N N N 48.748 99.720  33.261 2.352  -0.261 3.109  HN3  BMT 18 
BMT HA   HA   H 0 1 N N N 45.004 100.044 33.675 0.927  1.171  1.561  HA   BMT 19 
BMT HXT  HXT  H 0 1 N Y N 45.820 97.138  31.109 -1.191 -1.025 4.294  HXT  BMT 20 
BMT HB   HB   H 0 1 N N N 45.719 101.591 31.914 -1.328 1.142  0.531  HB   BMT 21 
BMT HG1  HG1  H 0 1 N N N 47.942 101.701 31.276 -0.854 -1.662 0.404  HG1  BMT 22 
BMT HG2  HG2  H 0 1 N N N 47.762 101.658 34.127 0.725  -0.536 -0.978 HG2  BMT 23 
BMT HD11 1HD1 H 0 0 N N N 46.045 103.045 35.534 0.269  2.479  -0.847 HD11 BMT 24 
BMT HD12 2HD1 H 0 0 N N N 44.808 102.571 34.267 1.634  1.603  -0.114 HD12 BMT 25 
BMT HD13 3HD1 H 0 0 N N N 45.527 101.323 35.178 1.456  1.653  -1.884 HD13 BMT 26 
BMT HD22 1HD2 H 0 0 N N N 47.934 104.033 34.043 -1.529 -0.566 -2.008 HD22 BMT 27 
BMT HD23 2HD2 H 0 0 N N N 48.292 103.373 32.505 -1.578 1.212  -1.953 HD23 BMT 28 
BMT HE   HE   H 0 1 N N N 45.772 105.069 33.186 0.464  1.238  -3.566 HE   BMT 29 
BMT HZ   HZ   H 0 1 N N N 46.967 104.001 30.508 -0.980 -1.391 -4.019 HZ   BMT 30 
BMT HH1  1HH  H 0 1 N N N 45.219 105.594 29.390 0.168  -1.374 -6.140 HH1  BMT 31 
BMT HH2  2HH  H 0 1 N N N 44.289 105.291 30.910 0.119  0.404  -6.084 HH2  BMT 32 
BMT HH3  3HH  H 0 1 N N N 45.492 106.534 30.908 1.485  -0.471 -5.352 HH3  BMT 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 
BMT N   CN   SING N N 1  
BMT N   CA   SING N N 2  
BMT N   H    SING N N 3  
BMT CN  HN1  SING N N 4  
BMT CN  HN2  SING N N 5  
BMT CN  HN3  SING N N 6  
BMT CA  C    SING N N 7  
BMT CA  CB   SING N N 8  
BMT CA  HA   SING N N 9  
BMT C   O    DOUB N N 10 
BMT C   OXT  SING N N 11 
BMT OXT HXT  SING N N 12 
BMT CB  OG1  SING N N 13 
BMT CB  CG2  SING N N 14 
BMT CB  HB   SING N N 15 
BMT OG1 HG1  SING N N 16 
BMT CG2 CD1  SING N N 17 
BMT CG2 CD2  SING N N 18 
BMT CG2 HG2  SING N N 19 
BMT CD1 HD11 SING N N 20 
BMT CD1 HD12 SING N N 21 
BMT CD1 HD13 SING N N 22 
BMT CD2 CE   SING N N 23 
BMT CD2 HD22 SING N N 24 
BMT CD2 HD23 SING N N 25 
BMT CE  CZ   DOUB N E 26 
BMT CE  HE   SING N N 27 
BMT CZ  CH   SING N N 28 
BMT CZ  HZ   SING N N 29 
BMT CH  HH1  SING N N 30 
BMT CH  HH2  SING N N 31 
BMT CH  HH3  SING N N 32 
# 
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 
BMT SMILES           ACDLabs              10.04 "O=C(O)C(NC)C(O)C(C/C=C/C)C"                                                                                           
BMT InChI            InChI                1.02b "InChI=1/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1/f/h13H" 
BMT InChIKey         InChI                1.02b AHQFCPOIMVMDEZ-AWKUVGCADJ                                                                                              
BMT SMILES_CANONICAL CACTVS               3.341 "CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O"                                                                              
BMT SMILES           CACTVS               3.341 "CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O"                                                                                    
BMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C\C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O"                                                                             
BMT SMILES           "OpenEye OEToolkits" 1.5.0 "CC=CCC(C)C(C(C(=O)O)NC)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 
BMT "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid" 
BMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E,2S,3R,4R)-3-hydroxy-4-methyl-2-methylamino-oct-6-enoic acid"       
# 
