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 2020-04-10 _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 # # 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.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 2.106 -5.482 23.041 -1.682 0.802 0.358 N1 T9M 1 T9M C4 C1 C 0 1 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 -0.175 -4.879 22.550 -3.872 1.901 0.019 C5 T9M 3 T9M C6 C3 C 0 1 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 6.764 -5.303 21.873 3.113 0.500 0.388 C7 T9M 5 T9M C8 C5 C 0 1 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 2.165 -8.061 24.650 -2.257 -2.037 -0.169 C1 T9M 7 T9M C2 C7 C 0 1 N N R 3.289 -7.059 24.495 -0.971 -1.535 0.492 C2 T9M 8 T9M C3 C8 C 0 1 N N R 3.278 -6.342 23.130 -0.635 -0.141 -0.042 C3 T9M 9 T9M C9 C9 C 0 1 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 5.533 -6.032 22.185 1.836 -0.025 -0.099 N2 T9M 11 T9M O1 O1 O 0 1 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 0.858 -6.900 21.825 -2.936 0.255 -1.389 O2 T9M 13 T9M O3 O3 O 0 1 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 2.157 -4.571 23.451 -1.571 1.339 1.158 H7 T9M 15 T9M H9 H2 H 0 1 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 -0.433 -4.733 23.609 -4.690 1.862 -0.700 H10 T9M 17 T9M H8 H4 H 0 1 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 6.811 -4.415 22.520 3.269 0.178 1.418 H13 T9M 19 T9M H12 H6 H 0 1 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 7.630 -4.140 20.170 4.353 -1.083 -0.623 H14 T9M 21 T9M H3 H8 H 0 1 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 2.275 -8.855 23.897 -3.074 -1.353 0.060 H1 T9M 23 T9M H2 H10 H 0 1 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 3.169 -6.292 25.274 -1.113 -1.485 1.571 H4 T9M 25 T9M H6 H12 H 0 1 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 6.125 -5.003 18.547 5.863 0.446 -1.669 H16 T9M 27 T9M H15 H14 H 0 1 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 5.433 -6.969 21.850 1.816 -0.613 -0.871 H11 T9M 29 T9M H5 H16 H 0 1 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 ##