data_MDH # _chem_comp.id MDH _chem_comp.name N-METHYLDEHYDROBUTYRINE _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2" _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 115.130 _chem_comp.one_letter_code X _chem_comp.three_letter_code MDH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AY3 _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 MDH N N N 0 1 N N N Y Y N 4.664 0.941 3.579 -0.648 -1.297 -0.065 N MDH 1 MDH CM CM C 0 1 N N N N N N 5.165 -0.136 4.445 0.430 -2.283 0.054 CM MDH 2 MDH CA CA C 0 1 N N N Y N N 3.565 1.748 4.012 -0.352 0.070 -0.035 CA MDH 3 MDH C C C 0 1 N N N Y N Y 2.263 1.067 4.370 1.053 0.520 -0.005 C MDH 4 MDH O O O 0 1 N N N Y N Y 1.728 1.255 5.457 1.952 -0.297 -0.007 O MDH 5 MDH OXT OXT O 0 1 N Y N Y N Y 1.767 0.230 3.352 1.338 1.837 0.023 OXT MDH 6 MDH CB CB C 0 1 N N N N N N 3.686 3.099 4.151 -1.340 0.968 -0.034 CB MDH 7 MDH CG CG C 0 1 N N N N N N 4.899 3.965 3.922 -2.774 0.510 0.052 CG MDH 8 MDH H HN H 0 1 N Y N Y Y N 5.432 1.567 3.441 -1.566 -1.592 -0.168 H MDH 9 MDH HM1 HM1 H 0 1 N N N N N N 5.290 -1.055 3.853 0.999 -2.090 0.963 HM1 MDH 10 MDH HM2 HM2 H 0 1 N N N N N N 6.134 0.159 4.873 0.002 -3.284 0.099 HM2 MDH 11 MDH HM3 HM3 H 0 1 N N N N N N 4.445 -0.318 5.257 1.089 -2.207 -0.811 HM3 MDH 12 MDH HXT HXT H 0 1 N Y N Y N Y 0.953 -0.168 3.637 2.273 2.083 0.042 HXT MDH 13 MDH HB HB H 0 1 N N N N N N 2.794 3.618 4.467 -1.113 2.022 -0.094 HB MDH 14 MDH HG1 HG1 H 0 1 N N N N N N 5.002 4.176 2.847 -2.901 -0.121 0.931 HG1 MDH 15 MDH HG2 HG2 H 0 1 N N N N N N 4.783 4.911 4.472 -3.428 1.378 0.130 HG2 MDH 16 MDH HG3 HG3 H 0 1 N N N N N N 5.797 3.440 4.280 -3.028 -0.058 -0.843 HG3 MDH 17 # 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 MDH N CM SING N N 1 MDH N CA SING N N 2 MDH N H SING N N 3 MDH CM HM1 SING N N 4 MDH CM HM2 SING N N 5 MDH CM HM3 SING N N 6 MDH CA C SING N N 7 MDH CA CB DOUB N Z 8 MDH C O DOUB N N 9 MDH C OXT SING N N 10 MDH OXT HXT SING N N 11 MDH CB CG SING N N 12 MDH CB HB SING N N 13 MDH CG HG1 SING N N 14 MDH CG HG2 SING N N 15 MDH CG HG3 SING N N 16 # 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 MDH SMILES ACDLabs 10.04 "O=C(O)C(=C/C)/NC" MDH SMILES_CANONICAL CACTVS 3.341 "CN\C(=C/C)C(O)=O" MDH SMILES CACTVS 3.341 "CNC(=CC)C(O)=O" MDH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C\C=C(\C(=O)O)/NC" MDH SMILES "OpenEye OEToolkits" 1.5.0 "CC=C(C(=O)O)NC" MDH InChI InChI 1.03 "InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-" MDH InChIKey InChI 1.03 XLSUHJCPPCGPHF-ARJAWSKDSA-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 MDH "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z)-2-(methylamino)but-2-enoic acid" MDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(Z)-2-methylaminobut-2-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 MDH "Create component" 1999-07-08 RCSB MDH "Modify descriptor" 2011-06-04 RCSB MDH "Modify backbone" 2023-11-03 PDBE #