data_MY2 # _chem_comp.id MY2 _chem_comp.name "{1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-22 _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 296.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MY2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MY2 C2 C2 C 0 1 N N N N N N 35.077 34.526 32.192 -0.945 -0.266 0.248 C2 MY2 1 MY2 C3 C3 C 0 1 N N S N N N 34.495 35.951 32.072 -0.339 -1.504 -0.416 C3 MY2 2 MY2 C4 C4 C 0 1 N N N N N N 35.606 36.929 32.286 1.022 -1.774 0.173 C4 MY2 3 MY2 O5 O5 O 0 1 N N N N N N 36.428 37.144 31.387 1.217 -2.783 0.808 O5 MY2 4 MY2 O6 O6 O 0 1 N N N N N N 35.631 37.539 33.518 2.019 -0.892 -0.009 O6 MY2 5 MY2 C C7 C 0 1 N N N Y N Y 34.105 33.357 32.011 -2.250 0.076 -0.424 C7 MY2 6 MY2 O O8 O 0 1 N N N Y N Y 33.037 33.414 32.626 -2.655 -0.604 -1.343 O8 MY2 7 MY2 N9 N9 N 0 1 N N N Y N N 34.441 32.294 31.209 -2.967 1.137 -0.004 N9 MY2 8 MY2 C10 C10 C 0 1 N N N N N N 33.477 31.164 31.087 -4.235 1.469 -0.657 C10 MY2 9 MY2 C12 C12 C 0 1 Y N N N N N 36.486 40.574 35.477 4.366 1.071 1.056 C12 MY2 10 MY2 C13 C13 C 0 1 Y N N N N N 36.258 41.147 36.800 5.219 2.111 0.738 C13 MY2 11 MY2 C14 C14 C 0 1 Y N N N N N 35.949 40.277 37.941 5.967 2.062 -0.423 C14 MY2 12 MY2 C15 C15 C 0 1 Y N N N N N 35.867 38.822 37.749 5.862 0.972 -1.267 C15 MY2 13 MY2 C16 C16 C 0 1 Y N N N N N 36.098 38.246 36.418 5.012 -0.070 -0.947 C16 MY2 14 MY2 C17 C17 C 0 1 Y N N N N N 36.408 39.120 35.278 4.260 -0.018 0.212 C17 MY2 15 MY2 C18 C18 C 0 1 N N N N N N 33.026 30.787 29.736 -5.362 0.750 0.039 C18 MY2 16 MY2 C9 C9 C 0 1 N N N N N N 36.659 38.527 33.888 3.330 -1.152 0.558 C9 MY2 17 MY2 O19 O19 O 0 1 N N N N N N 32.807 31.692 28.900 -5.130 0.035 0.984 O19 MY2 18 MY2 N N16 N 0 1 N N N Y Y N 35.711 32.263 30.510 -2.511 1.902 1.031 N16 MY2 19 MY2 O20 O20 O 0 1 N N N N N N 32.878 29.556 29.516 -6.624 0.906 -0.390 O20 MY2 20 MY2 O57 O57 O 0 1 N N N N N N 33.957 36.153 30.757 -1.188 -2.631 -0.188 O57 MY2 21 MY2 H2C1 H2C1 H 0 0 N N N N N N 35.794 34.436 31.363 -0.256 0.573 0.150 H2C1 MY2 22 MY2 H2C2 H2C2 H 0 0 N Y N N N N 35.503 34.437 33.202 -1.123 -0.470 1.304 H2C2 MY2 23 MY2 H3 H3 H 0 1 N N N N N N 33.697 36.088 32.817 -0.243 -1.332 -1.488 H3 MY2 24 MY2 H101 H101 H 0 0 N N N N N N 32.568 31.512 31.600 -4.401 2.545 -0.603 H101 MY2 25 MY2 H102 H102 H 0 0 N N N N N N 33.970 30.279 31.516 -4.198 1.159 -1.702 H102 MY2 26 MY2 H12 H12 H 0 1 N N N N N N 36.713 41.220 34.642 3.782 1.110 1.963 H12 MY2 27 MY2 H13 H13 H 0 1 N N N N N N 36.317 42.216 36.940 5.302 2.963 1.397 H13 MY2 28 MY2 H14 H14 H 0 1 N N N N N N 35.782 40.705 38.919 6.633 2.875 -0.672 H14 MY2 29 MY2 H15 H15 H 0 1 N N N N N N 35.637 38.178 38.585 6.446 0.933 -2.175 H15 MY2 30 MY2 H16 H16 H 0 1 N N N N N N 36.040 37.177 36.277 4.930 -0.922 -1.606 H16 MY2 31 MY2 H9C1 H9C1 H 0 0 N N N N N N 36.625 39.347 33.155 3.247 -1.236 1.641 H9C1 MY2 32 MY2 H9C2 H9C2 H 0 0 N N N N N N 37.640 38.030 33.889 3.724 -2.083 0.150 H9C2 MY2 33 MY2 H H161 H 0 0 N N N Y Y N 36.245 33.072 30.754 -1.634 1.499 1.326 H161 MY2 34 MY2 H2 H162 H 0 0 N Y N Y Y N 35.549 32.256 29.523 -2.298 2.811 0.648 H162 MY2 35 MY2 H20 H20 H 0 1 N N N N N N 32.577 29.427 28.624 -7.348 0.445 0.057 H20 MY2 36 MY2 H57 H57 H 0 1 N N N N N N 33.009 36.198 30.806 -1.245 -2.748 0.770 H57 MY2 37 # 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 MY2 C2 C3 SING N N 1 MY2 C2 C SING N N 2 MY2 C2 H2C1 SING N N 3 MY2 C2 H2C2 SING N N 4 MY2 C3 C4 SING N N 5 MY2 C3 O57 SING N N 6 MY2 C3 H3 SING N N 7 MY2 C4 O5 DOUB N N 8 MY2 C4 O6 SING N N 9 MY2 O6 C9 SING N N 10 MY2 C O DOUB N N 11 MY2 C N9 SING N N 12 MY2 N9 C10 SING N N 13 MY2 N9 N SING N N 14 MY2 C10 C18 SING N N 15 MY2 C10 H101 SING N N 16 MY2 C10 H102 SING N N 17 MY2 C12 C13 SING Y N 18 MY2 C12 C17 DOUB Y N 19 MY2 C12 H12 SING N N 20 MY2 C13 C14 DOUB Y N 21 MY2 C13 H13 SING N N 22 MY2 C14 C15 SING Y N 23 MY2 C14 H14 SING N N 24 MY2 C15 C16 DOUB Y N 25 MY2 C15 H15 SING N N 26 MY2 C16 C17 SING Y N 27 MY2 C16 H16 SING N N 28 MY2 C17 C9 SING N N 29 MY2 C18 O19 DOUB N N 30 MY2 C18 O20 SING N N 31 MY2 C9 H9C1 SING N N 32 MY2 C9 H9C2 SING N N 33 MY2 N H SING N N 34 MY2 N H2 SING N N 35 MY2 O20 H20 SING N N 36 MY2 O57 H57 SING N N 37 # 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 MY2 SMILES ACDLabs 10.04 "O=C(O)CN(N)C(=O)CC(O)C(=O)OCc1ccccc1" MY2 SMILES_CANONICAL CACTVS 3.341 "NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc1ccccc1" MY2 SMILES CACTVS 3.341 "NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc1ccccc1" MY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)[C@H](CC(=O)N(CC(=O)O)N)O" MY2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)C(CC(=O)N(CC(=O)O)N)O" MY2 InChI InChI 1.03 "InChI=1S/C13H16N2O6/c14-15(7-12(18)19)11(17)6-10(16)13(20)21-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8,14H2,(H,18,19)/t10-/m0/s1" MY2 InChIKey InChI 1.03 VKMHPJLHWKEYJZ-JTQLQIEISA-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 MY2 "SYSTEMATIC NAME" ACDLabs 10.04 "{1-[(3S)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid" MY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[(3S)-3-hydroxy-4-oxo-4-phenylmethoxy-butanoyl]amino]ethanoic 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 MY2 "Create component" 2006-05-22 EBI MY2 "Modify descriptor" 2011-06-04 RCSB MY2 "Modify backbone" 2023-11-03 PDBE #