data_T9M
# 
_chem_comp.id                                    T9M 
_chem_comp.name                                  N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-03-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        200.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T9M 
_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        5RG2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
T9M N1  N1  N 0 1 N N N N N N 2.106  -5.482 23.041 -1.682 0.802  0.358  N1  T9M 1  
T9M C4  C1  C 0 1 N N N N N N 0.967  -5.841 22.442 -2.797 0.926  -0.389 C4  T9M 2  
T9M C5  C2  C 0 1 N N N N N N -0.175 -4.879 22.550 -3.872 1.901  0.019  C5  T9M 3  
T9M C6  C3  C 0 1 N N N N N N 4.535  -5.495 22.901 0.688  0.308  0.524  C6  T9M 4  
T9M C7  C4  C 0 1 N N N N N N 6.764  -5.303 21.873 3.113  0.500  0.388  C7  T9M 5  
T9M C8  C5  C 0 1 N N N N N N 6.872  -4.854 20.458 4.233  -0.020 -0.476 C8  T9M 6  
T9M C1  C6  C 0 1 N N N N N N 2.165  -8.061 24.650 -2.257 -2.037 -0.169 C1  T9M 7  
T9M C2  C7  C 0 1 N N R N N N 3.289  -7.059 24.495 -0.971 -1.535 0.492  C2  T9M 8  
T9M C3  C8  C 0 1 N N R N N N 3.278  -6.342 23.130 -0.635 -0.141 -0.042 C3  T9M 9  
T9M C9  C9  C 0 1 N N N N N N 6.053  -5.324 19.576 5.061  0.818  -1.049 C9  T9M 10 
T9M N2  N2  N 0 1 N N N N N N 5.533  -6.032 22.185 1.836  -0.025 -0.099 N2  T9M 11 
T9M O1  O1  O 0 1 N N N N N N 4.545  -7.716 24.677 0.100  -2.431 0.192  O1  T9M 12 
T9M O2  O2  O 0 1 N N N N N N 0.858  -6.900 21.825 -2.936 0.255  -1.389 O2  T9M 13 
T9M O3  O3  O 0 1 N N N N N N 4.583  -4.359 23.366 0.720  0.969  1.540  O3  T9M 14 
T9M H7  H1  H 0 1 N N N N N N 2.157  -4.571 23.451 -1.571 1.339  1.158  H7  T9M 15 
T9M H9  H2  H 0 1 N N N N N N -1.046 -5.282 22.013 -3.458 2.909  0.045  H9  T9M 16 
T9M H10 H3  H 0 1 N N N N N N -0.433 -4.733 23.609 -4.690 1.862  -0.700 H10 T9M 17 
T9M H8  H4  H 0 1 N N N N N N 0.115  -3.915 22.107 -4.246 1.636  1.009  H8  T9M 18 
T9M H13 H5  H 0 1 N N N N N N 6.811  -4.415 22.520 3.269  0.178  1.418  H13 T9M 19 
T9M H12 H6  H 0 1 N N N N N N 7.618  -5.961 22.091 3.098  1.589  0.347  H12 T9M 20 
T9M H14 H7  H 0 1 N N N N N N 7.630  -4.140 20.170 4.353  -1.083 -0.623 H14 T9M 21 
T9M H3  H8  H 0 1 N N N N N N 1.199  -7.554 24.510 -2.497 -3.030 0.212  H3  T9M 22 
T9M H1  H9  H 0 1 N N N N N N 2.275  -8.855 23.897 -3.074 -1.353 0.060  H1  T9M 23 
T9M H2  H10 H 0 1 N N N N N N 2.204  -8.503 25.657 -2.115 -2.086 -1.248 H2  T9M 24 
T9M H4  H11 H 0 1 N N N N N N 3.169  -6.292 25.274 -1.113 -1.485 1.571  H4  T9M 25 
T9M H6  H12 H 0 1 N N N N N N 3.228  -7.107 22.341 -0.572 -0.174 -1.130 H6  T9M 26 
T9M H16 H13 H 0 1 N N N N N N 6.125  -5.003 18.547 5.863  0.446  -1.669 H16 T9M 27 
T9M H15 H14 H 0 1 N N N N N N 5.297  -6.038 19.868 4.941  1.882  -0.902 H15 T9M 28 
T9M H11 H15 H 0 1 N N N N N N 5.433  -6.969 21.850 1.816  -0.613 -0.871 H11 T9M 29 
T9M H5  H16 H 0 1 N N N N N N 5.249  -7.086 24.579 0.925  -2.226 0.653  H5  T9M 30 
# 
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 
T9M C1 C2  SING N N 1  
T9M C2 O1  SING N N 2  
T9M C2 C3  SING N N 3  
T9M C3 N1  SING N N 4  
T9M N1 C4  SING N N 5  
T9M C4 C5  SING N N 6  
T9M C4 O2  DOUB N N 7  
T9M C3 C6  SING N N 8  
T9M C6 O3  DOUB N N 9  
T9M C6 N2  SING N N 10 
T9M N2 C7  SING N N 11 
T9M C7 C8  SING N N 12 
T9M C8 C9  DOUB N N 13 
T9M N1 H7  SING N N 14 
T9M C5 H9  SING N N 15 
T9M C5 H10 SING N N 16 
T9M C5 H8  SING N N 17 
T9M C7 H13 SING N N 18 
T9M C7 H12 SING N N 19 
T9M C8 H14 SING N N 20 
T9M C1 H3  SING N N 21 
T9M C1 H1  SING N N 22 
T9M C1 H2  SING N N 23 
T9M C2 H4  SING N N 24 
T9M C3 H6  SING N N 25 
T9M C9 H16 SING N N 26 
T9M C9 H15 SING N N 27 
T9M N2 H11 SING N N 28 
T9M O1 H5  SING N N 29 
# 
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 
T9M SMILES           ACDLabs              12.01 "N(C(C)=O)C(C(=O)NC\C=C)C(C)O"                                                                                
T9M InChI            InChI                1.03  "InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1" 
T9M InChIKey         InChI                1.03  STYVOOMPCLDYII-POYBYMJQSA-N                                                                                   
T9M SMILES_CANONICAL CACTVS               3.385 "C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C"                                                                         
T9M SMILES           CACTVS               3.385 "C[CH](O)[CH](NC(C)=O)C(=O)NCC=C"                                                                             
T9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]([C@H](C(=O)NCC=C)NC(=O)C)O"                                                                           
T9M SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(C(=O)NCC=C)NC(=O)C)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 
T9M "SYSTEMATIC NAME" ACDLabs              12.01 N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide                   
T9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R})-2-acetamido-3-oxidanyl-~{N}-prop-2-enyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T9M "Create component" 2020-03-18 RCSB 
T9M "Initial release"  2020-04-15 RCSB 
T9M "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            T9M 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
