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 2023-11-03 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 Y Y 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 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 Y N N 6.389 34.578 18.666 0.207 0.296 1.678 CA DMT 3 DMT C C C 0 1 N N N Y N Y 7.609 35.342 19.221 -0.543 0.263 2.984 C DMT 4 DMT CB CB C 0 1 N N R N N N 6.283 34.892 17.076 -0.740 -0.068 0.534 CB DMT 5 DMT CG2 CG2 C 0 1 N N N 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 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 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 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 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 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 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 Y N Y 7.527 36.160 20.158 -1.091 1.260 3.391 O DMT 13 DMT OXT OXT O 0 1 N Y N Y N Y 8.805 35.023 18.702 -0.603 -0.873 3.695 OXT DMT 14 DMT OG1 OG1 O 0 1 N N N 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 Y N Y Y 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 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 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 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 Y 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 Y N Y 9.556 35.493 19.043 -1.086 -0.894 4.533 HXT DMT 35 DMT HG1 HG1 H 0 1 N N N 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 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" DMT InChI InChI 1.03 "InChI=1S/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" DMT InChIKey InChI 1.03 NPTONCQMXQFBMD-MUNZNRDXSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DMT "Create component" 1999-07-08 RCSB DMT "Modify descriptor" 2011-06-04 RCSB DMT "Modify backbone" 2023-11-03 PDBE #