data_DMT
# 
_chem_comp.id                                    DMT 
_chem_comp.name                                  "3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID" 
_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               ? 
_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                        215.289 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     DMT 
_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        1CWB 
_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 
DMT N    N    N 0 1 N N N 5.122 34.798 19.392 1.312  -0.671 1.724  N    DMT 1  
DMT CN   CN   C 0 1 N N N 4.567 36.174 19.597 2.552  0.109  1.828  CN   DMT 2  
DMT CA   CA   C 0 1 N N S 6.389 34.578 18.666 0.207  0.296  1.678  CA   DMT 3  
DMT C    C    C 0 1 N N N 7.609 35.342 19.221 -0.543 0.263  2.984  C    DMT 4  
DMT CB   CB   C 0 1 N N R 6.283 34.892 17.076 -0.740 -0.068 0.534  CB   DMT 5  
DMT CG2  CG2  C 0 1 N N N 5.297 33.965 16.269 -0.089 0.292  -0.802 CG2  DMT 6  
DMT CD1  CD1  C 0 1 N N N 5.384 34.351 14.765 -1.102 0.095  -1.932 CD1  DMT 7  
DMT CD2  CD2  C 0 1 N N N 5.584 32.463 16.479 0.363  1.753  -0.771 CD2  DMT 8  
DMT CD3  CD3  C 0 1 N N N 3.797 34.085 16.577 1.121  -0.612 -1.039 CD3  DMT 9  
DMT CE   CE   C 0 1 N N N 6.680 34.010 14.031 -0.461 0.450  -3.248 CE   DMT 10 
DMT CZ   CZ   C 0 1 N N N 7.480 34.828 13.357 -0.367 -0.450 -4.195 CZ   DMT 11 
DMT CH   CH   C 0 1 N N N 8.753 34.279 12.683 0.273  -0.096 -5.512 CH   DMT 12 
DMT O    O    O 0 1 N N N 7.527 36.160 20.158 -1.091 1.260  3.391  O    DMT 13 
DMT OXT  OXT  O 0 1 N Y N 8.805 35.023 18.702 -0.603 -0.873 3.695  OXT  DMT 14 
DMT OG1  OG1  O 0 1 N N N 5.969 36.278 16.983 -1.013 -1.470 0.569  OG1  DMT 15 
DMT H    HN   H 0 1 N N N 4.401 34.232 18.944 1.333  -1.130 0.826  H    DMT 16 
DMT HCN1 1HCN H 0 0 N N N 3.610 36.340 20.145 3.406  -0.567 1.865  HCN1 DMT 17 
DMT HCN2 2HCN H 0 0 N N N 5.355 36.792 20.086 2.644  0.762  0.960  HCN2 DMT 18 
DMT HCN3 3HCN H 0 0 N N N 4.479 36.661 18.597 2.527  0.713  2.735  HCN3 DMT 19 
DMT HA   HA   H 0 1 N N N 6.561 33.488 18.831 0.607  1.296  1.514  HA   DMT 20 
DMT HB   HB   H 0 1 N N N 7.251 34.654 16.577 -1.673 0.486  0.645  HB   DMT 21 
DMT HD12 1HD1 H 0 0 N N N 4.520 33.907 14.217 -1.425 -0.945 -1.953 HD12 DMT 22 
DMT HD13 2HD1 H 0 0 N N N 5.166 35.438 14.648 -1.965 0.739  -1.762 HD13 DMT 23 
DMT HD21 1HD2 H 0 0 N N N 4.886 31.807 15.907 -0.484 2.390  -0.518 HD21 DMT 24 
DMT HD22 2HD2 H 0 0 N N N 6.645 32.221 16.239 1.146  1.875  -0.023 HD22 DMT 25 
DMT HD23 3HD2 H 0 0 N N N 5.579 32.203 17.563 0.749  2.034  -1.751 HD23 DMT 26 
DMT HD31 1HD3 H 0 0 N N N 3.099 33.429 16.005 0.885  -1.627 -0.718 HD31 DMT 27 
DMT HD32 2HD3 H 0 0 N N N 3.632 33.935 17.669 1.370  -0.615 -2.100 HD32 DMT 28 
DMT HD33 3HD3 H 0 0 N N N 3.481 35.148 16.461 1.971  -0.239 -0.468 HD33 DMT 29 
DMT HE   HE   H 0 1 N N N 7.113 32.997 13.978 -0.078 1.446  -3.412 HE   DMT 30 
DMT HZ   HZ   H 0 1 N N N 7.119 35.870 13.357 -0.750 -1.447 -4.032 HZ   DMT 31 
DMT HH1  1HH  H 0 1 N N N 9.424 34.965 12.117 0.260  -0.966 -6.168 HH1  DMT 32 
DMT HH2  2HH  H 0 1 N N N 9.359 33.748 13.453 -0.280 0.719  -5.978 HH2  DMT 33 
DMT HH3  3HH  H 0 1 N N N 8.461 33.438 12.011 1.304  0.215  -5.342 HH3  DMT 34 
DMT HXT  HXT  H 0 1 N Y N 9.556 35.493 19.043 -1.086 -0.894 4.533  HXT  DMT 35 
DMT HG1  HG1  H 0 1 N N N 5.907 36.461 16.053 -0.164 -1.922 0.468  HG1  DMT 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 
DMT N   CN   SING N N 1  
DMT N   CA   SING N N 2  
DMT N   H    SING N N 3  
DMT CN  HCN1 SING N N 4  
DMT CN  HCN2 SING N N 5  
DMT CN  HCN3 SING N N 6  
DMT CA  C    SING N N 7  
DMT CA  CB   SING N N 8  
DMT CA  HA   SING N N 9  
DMT C   O    DOUB N N 10 
DMT C   OXT  SING N N 11 
DMT CB  CG2  SING N N 12 
DMT CB  OG1  SING N N 13 
DMT CB  HB   SING N N 14 
DMT CG2 CD1  SING N N 15 
DMT CG2 CD2  SING N N 16 
DMT CG2 CD3  SING N N 17 
DMT CD1 CE   SING N N 18 
DMT CD1 HD12 SING N N 19 
DMT CD1 HD13 SING N N 20 
DMT CD2 HD21 SING N N 21 
DMT CD2 HD22 SING N N 22 
DMT CD2 HD23 SING N N 23 
DMT CD3 HD31 SING N N 24 
DMT CD3 HD32 SING N N 25 
DMT CD3 HD33 SING N N 26 
DMT CE  CZ   DOUB N E 27 
DMT CE  HE   SING N N 28 
DMT CZ  CH   SING N N 29 
DMT CZ  HZ   SING N N 30 
DMT CH  HH1  SING N N 31 
DMT CH  HH2  SING N N 32 
DMT CH  HH3  SING N N 33 
DMT OXT HXT  SING N N 34 
DMT OG1 HG1  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 
DMT SMILES           ACDLabs              10.04 "O=C(O)C(NC)C(O)C(C/C=C/C)(C)C"                                                                                        
DMT InChI            InChI                1.02b "InChI=1/C11H21NO3/c1-5-6-7-11(2,3)9(13)8(12-4)10(14)15/h5-6,8-9,12-13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9-/m0/s1/f/h14H" 
DMT InChIKey         InChI                1.02b NPTONCQMXQFBMD-XRXJSNSCDP                                                                                              
DMT SMILES_CANONICAL CACTVS               3.341 "CN[C@@H]([C@H](O)C(C)(C)C\C=C\C)C(O)=O"                                                                               
DMT SMILES           CACTVS               3.341 "CN[CH]([CH](O)C(C)(C)CC=CC)C(O)=O"                                                                                    
DMT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C\CC(C)(C)[C@H]([C@@H](C(=O)O)NC)O"                                                                               
DMT SMILES           "OpenEye OEToolkits" 1.5.0 "CC=CCC(C)(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 
DMT "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-4-methyl-2-(methylamino)-D-arabinonic acid" 
DMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E,2S,3R)-3-hydroxy-4,4-dimethyl-2-methylamino-oct-6-enoic acid"                  
# 
