data_NZC # _chem_comp.id NZC _chem_comp.name N-methylidene-L-threonine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 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 2015-02-05 _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 133.146 _chem_comp.one_letter_code T _chem_comp.three_letter_code NZC _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 5AGU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NZC N N N 0 1 N N N Y Y N -24.985 62.264 -27.042 0.312 1.378 0.378 N NZC 1 NZC O O O 0 1 N N N Y N Y -27.101 61.912 -25.078 -1.950 0.104 0.744 O NZC 2 NZC OG1 OG1 O 0 1 N N N N N N -27.041 64.481 -27.299 1.175 -1.214 1.151 OG1 NZC 3 NZC C C C 0 1 N N N Y N Y -26.422 62.934 -25.022 -1.270 -0.398 -0.118 C NZC 4 NZC CA CA C 0 1 N N S Y N N -25.348 63.310 -26.028 0.069 0.201 -0.466 CA NZC 5 NZC CB CB C 0 1 N N R N N N -25.736 64.619 -26.734 1.169 -0.835 -0.227 CB NZC 6 NZC CG2 CG2 C 0 1 N N N N N N -24.747 64.943 -27.846 2.526 -0.232 -0.595 CG2 NZC 7 NZC C40 C40 C 0 1 N N N N N N -26.102 61.698 -27.873 -0.263 2.587 -0.226 C40 NZC 8 NZC OXT OXT O 0 1 N Y N Y N Y -26.584 63.816 -24.047 -1.705 -1.490 -0.766 OXT NZC 9 NZC HG1 HG1 H 0 1 N Y N N N N -27.284 65.289 -27.736 1.336 -0.480 1.760 HG1 NZC 10 NZC HA HA H 0 1 N N N Y N N -24.437 63.525 -25.451 0.072 0.498 -1.515 HA NZC 11 NZC HB HB H 0 1 N N N N N N -25.725 65.435 -25.997 0.982 -1.713 -0.844 HB NZC 12 NZC HG2 HG2 H 0 1 N N N N N N -23.738 65.051 -27.420 3.294 -1.003 -0.539 HG2 NZC 13 NZC HG2A HG2A H 0 0 N N N N N N -24.747 64.129 -28.586 2.484 0.166 -1.609 HG2A NZC 14 NZC HG2B HG2B H 0 0 N N N N N N -25.041 65.883 -28.336 2.768 0.572 0.101 HG2B NZC 15 NZC H40 H40 H 0 1 N N N N N N -25.698 60.948 -28.569 -1.339 2.458 -0.344 H40 NZC 16 NZC H40A H40A H 0 0 N N N N N N -26.845 61.224 -27.215 -0.068 3.444 0.419 H40A NZC 17 NZC HXT HOXT H 0 0 N Y N Y N Y -27.269 63.518 -23.460 -2.569 -1.838 -0.508 HOXT NZC 18 NZC H40B H40B H 0 0 N N N N N N -26.581 62.507 -28.444 0.191 2.757 -1.203 H40B NZC 19 NZC H H H 0 1 N Y N Y Y N -24.560 61.504 -26.551 1.298 1.497 0.556 H NZC 20 # 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 NZC C40 N SING N N 1 NZC N CA SING N N 2 NZC O C DOUB N N 3 NZC OG1 CB SING N N 4 NZC OG1 HG1 SING N N 5 NZC CA C SING N N 6 NZC C OXT SING N N 7 NZC CB CA SING N N 8 NZC CA HA SING N N 9 NZC CG2 CB SING N N 10 NZC CB HB SING N N 11 NZC CG2 HG2 SING N N 12 NZC CG2 HG2A SING N N 13 NZC CG2 HG2B SING N N 14 NZC C40 H40 SING N N 15 NZC C40 H40A SING N N 16 NZC C40 H40B SING N N 17 NZC OXT HXT SING N N 18 NZC N H SING N N 19 # 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 NZC SMILES ACDLabs 12.01 "O=C(O)C(NC)C(O)C" NZC InChI InChI 1.03 "InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1" NZC InChIKey InChI 1.03 CCAIIPMIAFGKSI-DMTCNVIQSA-N NZC SMILES_CANONICAL CACTVS 3.385 "CN[C@@H]([C@@H](C)O)C(O)=O" NZC SMILES CACTVS 3.385 "CN[CH]([CH](C)O)C(O)=O" NZC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]([C@@H](C(=O)O)NC)O" NZC SMILES "OpenEye OEToolkits" 1.7.6 "CC(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 NZC "SYSTEMATIC NAME" ACDLabs 12.01 N-methyl-L-threonine NZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R)-2-(methylamino)-3-oxidanyl-butanoic 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 NZC "Create component" 2015-02-05 EBI NZC "Initial release" 2015-06-03 RCSB NZC "Other modification" 2019-04-17 PDBE NZC "Modify backbone" 2023-11-03 PDBE #