data_33X # _chem_comp.id 33X _chem_comp.name N-methyl-D-alanine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 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 2014-06-16 _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 103.120 _chem_comp.one_letter_code A _chem_comp.three_letter_code 33X _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4TOT _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 33X CM C22 C 0 1 N N N N N N -13.390 -27.943 -5.933 2.612 0.327 0.388 CM 33X 1 33X CA C23 C 0 1 N N R Y N N -13.480 -30.396 -5.405 0.297 -0.369 0.247 CA 33X 2 33X CB C24 C 0 1 N N N N N N -12.012 -30.791 -5.368 0.375 -1.686 -0.527 CB 33X 3 33X C C25 C 0 1 N N N Y N Y -14.091 -30.717 -6.773 -1.071 0.238 0.068 C 33X 4 33X N N3 N 0 1 N N N Y Y N -13.674 -29.000 -4.960 1.316 0.559 -0.262 N 33X 5 33X O O4 O 0 1 N N N Y N Y -13.353 -30.950 -7.719 -1.185 1.332 -0.432 O 33X 6 33X HM1 H35 H 0 1 N N N N N N -13.575 -26.961 -5.473 2.511 0.474 1.464 HM1 33X 7 33X HM2 H36 H 0 1 N N N N N N -12.338 -28.008 -6.248 2.940 -0.694 0.191 HM2 33X 8 33X HM3 H37 H 0 1 N N N N N N -14.044 -28.066 -6.809 3.348 1.027 -0.007 HM3 33X 9 33X HA H38 H 0 1 N N N Y N N -13.995 -31.040 -4.677 0.475 -0.559 1.306 HA 33X 10 33X HB1 H39 H 0 1 N N N N N N -11.592 -30.553 -4.379 1.364 -2.126 -0.398 HB1 33X 11 33X HB2 H40 H 0 1 N N N N N N -11.918 -31.871 -5.556 -0.380 -2.375 -0.149 HB2 33X 12 33X HB3 H41 H 0 1 N N N N N N -11.463 -30.235 -6.143 0.197 -1.497 -1.586 HB3 33X 13 33X H H1 H 0 1 N Y N Y Y N -13.079 -28.850 -4.170 1.020 1.517 -0.148 H 33X 14 33X OXT OXT O 0 1 N Y N Y N Y ? ? ? -2.161 -0.436 0.465 OXT 33X 15 33X HXT H2 H 0 1 N Y N Y N Y ? ? ? -3.017 -0.006 0.330 HXT 33X 16 # 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 33X O C DOUB N N 1 33X C CA SING N N 2 33X CM N SING N N 3 33X CA CB SING N N 4 33X CA N SING N N 5 33X CM HM1 SING N N 6 33X CM HM2 SING N N 7 33X CM HM3 SING N N 8 33X CA HA SING N N 9 33X CB HB1 SING N N 10 33X CB HB2 SING N N 11 33X CB HB3 SING N N 12 33X N H SING N N 13 33X C OXT SING N N 14 33X OXT HXT SING N N 15 # 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 33X SMILES ACDLabs 12.01 "O=C(O)C(NC)C" 33X InChI InChI 1.03 "InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1" 33X InChIKey InChI 1.03 GDFAOVXKHJXLEI-GSVOUGTGSA-N 33X SMILES_CANONICAL CACTVS 3.385 "CN[C@H](C)C(O)=O" 33X SMILES CACTVS 3.385 "CN[CH](C)C(O)=O" 33X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](C(=O)O)NC" 33X SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)O)NC" # 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 33X "SYSTEMATIC NAME" ACDLabs 12.01 N-methyl-D-alanine 33X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-(methylamino)propanoic 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 33X "Create component" 2014-06-16 RCSB 33X "Initial release" 2014-11-12 RCSB 33X "Modify backbone" 2023-11-03 PDBE #