data_MY3 # _chem_comp.id MY3 _chem_comp.name "[N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N3 O5" _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 295.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MY3 _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 ? _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 MY3 C1 C1 C 0 1 Y N N N N N 36.757 39.900 33.356 -4.282 0.022 0.215 C1 MY3 1 MY3 C2 C2 C 0 1 Y N N N N N 35.741 40.786 33.876 -4.388 -1.072 1.053 C2 MY3 2 MY3 N N20 N 0 1 N N N Y Y N 36.106 32.359 30.293 2.503 -1.905 1.015 N20 MY3 3 MY3 C3 C3 C 0 1 Y N N N N N 35.534 42.087 33.274 -5.247 -2.107 0.733 C3 MY3 4 MY3 C4 C4 C 0 1 Y N N N N N 36.346 42.506 32.147 -6.000 -2.048 -0.425 C4 MY3 5 MY3 C5 C5 C 0 1 Y N N N N N 37.363 41.623 31.625 -5.894 -0.953 -1.263 C5 MY3 6 MY3 C6 C6 C 0 1 Y N N N N N 37.568 40.325 32.227 -5.035 0.081 -0.943 C6 MY3 7 MY3 C7 C7 C 0 1 N N N N N N 36.981 38.514 33.991 -3.351 1.154 0.567 C7 MY3 8 MY3 C9 C9 C 0 1 N N S N N N 34.822 35.933 32.147 0.333 1.510 -0.412 C9 MY3 9 MY3 C10 C10 C 0 1 N N N N N N 35.453 34.534 32.017 0.939 0.268 0.244 C10 MY3 10 MY3 C C11 C 0 1 N N N Y N Y 34.503 33.360 31.829 2.243 -0.070 -0.430 C11 MY3 11 MY3 C15 C15 C 0 1 N N N N N N 35.930 36.925 32.361 -1.028 1.777 0.179 C15 MY3 12 MY3 C12 C12 C 0 1 N N N N N N 33.920 31.170 30.895 4.227 -1.463 -0.672 C12 MY3 13 MY3 C13 C13 C 0 1 N N N N N N 33.502 30.767 29.532 5.355 -0.750 0.028 C13 MY3 14 MY3 N2 N2 N 0 1 N N N Y N N 34.847 32.324 31.004 2.960 -1.134 -0.016 N2 MY3 15 MY3 N3 N3 N 0 1 N N N N N N 35.956 37.525 33.601 -2.029 0.894 -0.008 N3 MY3 16 MY3 O4 O4 O 0 1 N N N N N N 36.749 37.152 31.463 -1.222 2.787 0.822 O4 MY3 17 MY3 O O6 O 0 1 N N N Y N Y 33.461 33.371 32.476 2.648 0.614 -1.346 O6 MY3 18 MY3 O7 O7 O 0 1 N N N N N N 33.355 31.653 28.659 5.124 -0.039 0.977 O7 MY3 19 MY3 O8 O8 O 0 1 N N N N N N 33.296 29.535 29.343 6.617 -0.904 -0.404 O8 MY3 20 MY3 O57 O57 O 0 1 N N N N N N 34.138 36.263 30.933 1.182 2.635 -0.178 O57 MY3 21 MY3 H20 H2 H 0 1 N N N N N N 35.135 40.478 34.715 -3.800 -1.118 1.957 H2 MY3 22 MY3 H H201 H 0 0 N N N Y Y N 36.200 31.532 29.739 3.143 -2.661 1.211 H201 MY3 23 MY3 H2 H202 H 0 0 N Y N Y Y N 36.130 33.162 29.698 2.340 -1.347 1.839 H202 MY3 24 MY3 H3 H3 H 0 1 N N N N N N 34.773 42.747 33.665 -5.329 -2.962 1.387 H3 MY3 25 MY3 H4 H4 H 0 1 N N N N N N 36.190 43.476 31.699 -6.670 -2.857 -0.675 H4 MY3 26 MY3 H5 H5 H 0 1 N N N N N N 37.969 41.932 30.786 -6.482 -0.907 -2.168 H5 MY3 27 MY3 H6 H6 H 0 1 N N N N N N 38.329 39.666 31.835 -4.952 0.936 -1.598 H6 MY3 28 MY3 H7C1 H7C1 H 0 0 N N N N N N 37.963 38.140 33.665 -3.745 2.087 0.164 H7C1 MY3 29 MY3 H7C2 H7C2 H 0 0 N N N N N N 36.953 38.627 35.085 -3.268 1.232 1.651 H7C2 MY3 30 MY3 H9 H9 H 0 1 N N N N N N 34.111 35.952 32.986 0.237 1.344 -1.485 H9 MY3 31 MY3 H101 H101 H 0 0 N N N N N N 36.112 34.559 31.137 1.117 0.466 1.301 H101 MY3 32 MY3 H102 H102 H 0 0 N Y N N N N 36.016 34.347 32.944 0.249 -0.570 0.143 H102 MY3 33 MY3 H121 H121 H 0 0 N N N N N N 33.006 31.438 31.446 4.190 -1.148 -1.715 H121 MY3 34 MY3 H122 H122 H 0 0 N N N N N N 34.429 30.305 31.344 4.393 -2.540 -0.623 H122 MY3 35 MY3 HN3 HA H 0 1 N N N N N N 35.250 37.280 34.266 -1.873 0.087 -0.522 HA MY3 36 MY3 H8 H8 H 0 1 N N N N N N 33.016 29.394 28.446 7.307 -0.426 0.077 H8 MY3 37 MY3 H57 H57 H 0 1 N N N N N N 34.701 36.800 30.388 1.313 2.842 0.757 H57 MY3 38 # 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 MY3 C1 C2 SING Y N 1 MY3 C1 C6 DOUB Y N 2 MY3 C1 C7 SING N N 3 MY3 C2 C3 DOUB Y N 4 MY3 C2 H20 SING N N 5 MY3 N N2 SING N N 6 MY3 N H SING N N 7 MY3 N H2 SING N N 8 MY3 C3 C4 SING Y N 9 MY3 C3 H3 SING N N 10 MY3 C4 C5 DOUB Y N 11 MY3 C4 H4 SING N N 12 MY3 C5 C6 SING Y N 13 MY3 C5 H5 SING N N 14 MY3 C6 H6 SING N N 15 MY3 C7 N3 SING N N 16 MY3 C7 H7C1 SING N N 17 MY3 C7 H7C2 SING N N 18 MY3 C9 C10 SING N N 19 MY3 C9 C15 SING N N 20 MY3 C9 O57 SING N N 21 MY3 C9 H9 SING N N 22 MY3 C10 C SING N N 23 MY3 C10 H101 SING N N 24 MY3 C10 H102 SING N N 25 MY3 C N2 SING N N 26 MY3 C O DOUB N N 27 MY3 C15 N3 SING N N 28 MY3 C15 O4 DOUB N N 29 MY3 C12 C13 SING N N 30 MY3 C12 N2 SING N N 31 MY3 C12 H121 SING N N 32 MY3 C12 H122 SING N N 33 MY3 C13 O7 DOUB N N 34 MY3 C13 O8 SING N N 35 MY3 N3 HN3 SING N N 36 MY3 O8 H8 SING N N 37 MY3 O57 H57 SING N N 38 # 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 MY3 SMILES ACDLabs 12.01 "O=C(O)CN(N)C(=O)CC(O)C(=O)NCc1ccccc1" MY3 SMILES_CANONICAL CACTVS 3.370 "NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCc1ccccc1" MY3 SMILES CACTVS 3.370 "NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCc1ccccc1" MY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CNC(=O)[C@H](CC(=O)N(CC(=O)O)N)O" MY3 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CNC(=O)C(CC(=O)N(CC(=O)O)N)O" MY3 InChI InChI 1.03 "InChI=1S/C13H17N3O5/c14-16(8-12(19)20)11(18)6-10(17)13(21)15-7-9-4-2-1-3-5-9/h1-5,10,17H,6-8,14H2,(H,15,21)(H,19,20)/t10-/m0/s1" MY3 InChIKey InChI 1.03 ROPIKOKIAWFVJE-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 MY3 "SYSTEMATIC NAME" ACDLabs 12.01 "{1-[(3S)-4-(benzylamino)-3-hydroxy-4-oxobutanoyl]hydrazinyl}acetic acid" MY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[azanyl-[(3S)-3-oxidanyl-4-oxidanylidene-4-[(phenylmethyl)amino]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 MY3 "Create component" 2006-05-22 EBI MY3 "Modify leaving atom flag" 2011-05-17 RCSB MY3 "Modify descriptor" 2011-06-04 RCSB MY3 "Modify backbone" 2023-11-03 PDBE #