data_MY1 # _chem_comp.id MY1 _chem_comp.name "[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-01-27 _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 385.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MY1 _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 MY1 C C1 C 0 1 N N N Y N Y 33.830 33.224 32.013 2.872 -0.492 0.443 C1 MY1 1 MY1 N2 N2 N 0 1 N N N Y N N 34.201 32.104 31.270 3.847 0.439 0.465 N2 MY1 2 MY1 O O3 O 0 1 N N N Y N Y 32.723 33.257 32.599 3.041 -1.560 0.993 O3 MY1 3 MY1 N N4 N 0 1 N N N Y Y N 35.485 32.126 30.628 3.646 1.652 -0.130 N4 MY1 4 MY1 C5 C5 C 0 1 N N N N N N 33.437 30.876 31.067 5.121 0.150 1.127 C5 MY1 5 MY1 C6 C6 C 0 1 N N N N N N 32.789 30.700 29.743 6.076 -0.462 0.134 C6 MY1 6 MY1 O7 O7 O 0 1 N N N N N N 32.512 29.408 29.529 7.313 -0.810 0.519 O7 MY1 7 MY1 O8 O8 O 0 1 N N N N N N 32.513 31.561 28.925 5.727 -0.638 -1.010 O8 MY1 8 MY1 C9 C9 C 0 1 N N N N N N 34.789 34.401 32.131 1.573 -0.207 -0.266 C9 MY1 9 MY1 C10 C10 C 0 1 N N S N N N 34.266 35.810 31.874 0.615 -1.383 -0.067 C10 MY1 10 MY1 O11 O11 O 0 1 N N N N N N 34.149 36.008 30.445 1.236 -2.586 -0.523 O11 MY1 11 MY1 C12 C12 C 0 1 N N N N N N 35.247 36.868 32.506 -0.648 -1.141 -0.854 C12 MY1 12 MY1 N13 N13 N 0 1 N N N N N N 34.808 38.003 33.294 -1.551 -0.240 -0.417 N13 MY1 13 MY1 O14 O14 O 0 1 N N N N N N 36.463 36.659 32.279 -0.851 -1.756 -1.879 O14 MY1 14 MY1 C15 C15 C 0 1 N N N N N N 35.877 38.907 33.825 -1.220 0.647 0.700 C15 MY1 15 MY1 C16 C16 C 0 1 N N N N N N 33.392 38.355 33.621 -2.864 -0.150 -1.061 C16 MY1 16 MY1 C17 C17 C 0 1 Y N N N N N 32.573 38.972 32.520 -3.857 -0.984 -0.294 C17 MY1 17 MY1 C18 C18 C 0 1 Y N N N N N 31.144 38.881 32.591 -4.613 -0.410 0.711 C18 MY1 18 MY1 C19 C19 C 0 1 Y N N N N N 30.337 39.457 31.558 -5.524 -1.176 1.414 C19 MY1 19 MY1 C20 C20 C 0 1 Y N N N N N 30.955 40.134 30.435 -5.680 -2.516 1.111 C20 MY1 20 MY1 C21 C21 C 0 1 Y N N N N N 32.379 40.237 30.342 -4.926 -3.090 0.105 C21 MY1 21 MY1 C22 C22 C 0 1 Y N N N N N 33.190 39.660 31.379 -4.017 -2.323 -0.601 C22 MY1 22 MY1 C23 C23 C 0 1 Y N N N N N 35.812 39.220 35.322 -1.510 2.074 0.311 C23 MY1 23 MY1 C24 C24 C 0 1 Y N N N N N 35.928 40.595 35.749 -2.804 2.557 0.371 C24 MY1 24 MY1 C25 C25 C 0 1 Y N N N N N 35.875 40.935 37.146 -3.070 3.866 0.015 C25 MY1 25 MY1 C26 C26 C 0 1 Y N N N N N 35.702 39.906 38.144 -2.042 4.692 -0.402 C26 MY1 26 MY1 C27 C27 C 0 1 Y N N N N N 35.583 38.529 37.742 -0.749 4.209 -0.462 C27 MY1 27 MY1 C28 C28 C 0 1 Y N N N N N 35.638 38.174 36.341 -0.482 2.901 -0.101 C28 MY1 28 MY1 H H4N1 H 0 0 N N N Y Y N 35.983 32.948 30.906 2.747 1.606 -0.586 H4N1 MY1 29 MY1 H2 H4N2 H 0 0 N Y N Y Y N 35.362 32.131 29.636 3.559 2.329 0.613 H4N2 MY1 30 MY1 H5C1 H5C1 H 0 0 N N N N N N 32.611 30.923 31.792 5.546 1.075 1.517 H5C1 MY1 31 MY1 H5C2 H5C2 H 0 0 N N N N N N 34.135 30.036 31.199 4.954 -0.548 1.947 H5C2 MY1 32 MY1 H7 H7 H 0 1 N N N N N N 32.093 29.310 28.682 7.926 -1.203 -0.118 H7 MY1 33 MY1 H9C1 H9C1 H 0 0 N N N N N N 35.521 34.234 31.327 1.127 0.699 0.144 H9C1 MY1 34 MY1 H9C2 H9C2 H 0 0 N Y N N N N 35.165 34.393 33.165 1.763 -0.069 -1.331 H9C2 MY1 35 MY1 H10 H10 H 0 1 N N N N N N 33.278 35.939 32.340 0.371 -1.478 0.991 H10 MY1 36 MY1 H11 H11 H 0 1 N N N N N N 34.123 36.938 30.255 1.435 -2.460 -1.461 H11 MY1 37 MY1 H151 H151 H 0 0 N N N N N N 35.737 39.870 33.312 -1.821 0.378 1.568 H151 MY1 38 MY1 H152 H152 H 0 0 N N N N N N 36.844 38.418 33.634 -0.162 0.545 0.944 H152 MY1 39 MY1 H161 H161 H 0 0 N N N N N N 33.456 39.126 34.403 -3.193 0.889 -1.070 H161 MY1 40 MY1 H162 H162 H 0 0 N N N N N N 32.887 37.423 33.916 -2.793 -0.517 -2.084 H162 MY1 41 MY1 H18 H18 H 0 1 N N N N N N 30.676 38.378 33.424 -4.491 0.636 0.947 H18 MY1 42 MY1 H19 H19 H 0 1 N N N N N N 29.261 39.387 31.616 -6.114 -0.728 2.200 H19 MY1 43 MY1 H20 H20 H 0 1 N N N N N N 30.335 40.564 29.662 -6.392 -3.114 1.661 H20 MY1 44 MY1 H21 H21 H 0 1 N N N N N N 32.838 40.741 29.504 -5.047 -4.136 -0.131 H21 MY1 45 MY1 H22 H22 H 0 1 N N N N N N 34.266 39.733 31.318 -3.428 -2.771 -1.387 H22 MY1 46 MY1 H24 H24 H 0 1 N N N N N N 36.056 41.375 35.013 -3.606 1.912 0.697 H24 MY1 47 MY1 H25 H25 H 0 1 N N N N N N 35.965 41.967 37.450 -4.081 4.243 0.061 H25 MY1 48 MY1 H26 H26 H 0 1 N N N N N N 35.662 40.169 39.191 -2.251 5.714 -0.682 H26 MY1 49 MY1 H27 H27 H 0 1 N N N N N N 35.452 37.759 38.488 0.054 4.853 -0.788 H27 MY1 50 MY1 H28 H28 H 0 1 N N N N N N 35.551 37.140 36.043 0.529 2.524 -0.148 H28 MY1 51 # 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 MY1 C N2 SING N N 1 MY1 C O DOUB N N 2 MY1 C C9 SING N N 3 MY1 N2 N SING N N 4 MY1 N2 C5 SING N N 5 MY1 N H SING N N 6 MY1 N H2 SING N N 7 MY1 C5 C6 SING N N 8 MY1 C5 H5C1 SING N N 9 MY1 C5 H5C2 SING N N 10 MY1 C6 O7 SING N N 11 MY1 C6 O8 DOUB N N 12 MY1 O7 H7 SING N N 13 MY1 C9 C10 SING N N 14 MY1 C9 H9C1 SING N N 15 MY1 C9 H9C2 SING N N 16 MY1 C10 O11 SING N N 17 MY1 C10 C12 SING N N 18 MY1 C10 H10 SING N N 19 MY1 O11 H11 SING N N 20 MY1 C12 N13 SING N N 21 MY1 C12 O14 DOUB N N 22 MY1 N13 C15 SING N N 23 MY1 N13 C16 SING N N 24 MY1 C15 C23 SING N N 25 MY1 C15 H151 SING N N 26 MY1 C15 H152 SING N N 27 MY1 C16 C17 SING N N 28 MY1 C16 H161 SING N N 29 MY1 C16 H162 SING N N 30 MY1 C17 C18 DOUB Y N 31 MY1 C17 C22 SING Y N 32 MY1 C18 C19 SING Y N 33 MY1 C18 H18 SING N N 34 MY1 C19 C20 DOUB Y N 35 MY1 C19 H19 SING N N 36 MY1 C20 C21 SING Y N 37 MY1 C20 H20 SING N N 38 MY1 C21 C22 DOUB Y N 39 MY1 C21 H21 SING N N 40 MY1 C22 H22 SING N N 41 MY1 C23 C24 DOUB Y N 42 MY1 C23 C28 SING Y N 43 MY1 C24 C25 SING Y N 44 MY1 C24 H24 SING N N 45 MY1 C25 C26 DOUB Y N 46 MY1 C25 H25 SING N N 47 MY1 C26 C27 SING Y N 48 MY1 C26 H26 SING N N 49 MY1 C27 C28 DOUB Y N 50 MY1 C27 H27 SING N N 51 MY1 C28 H28 SING N N 52 # 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 MY1 SMILES ACDLabs 10.04 "O=C(O)CN(N)C(=O)CC(O)C(=O)N(Cc1ccccc1)Cc2ccccc2" MY1 SMILES_CANONICAL CACTVS 3.341 "NN(CC(O)=O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc2ccccc2" MY1 SMILES CACTVS 3.341 "NN(CC(O)=O)C(=O)C[CH](O)C(=O)N(Cc1ccccc1)Cc2ccccc2" MY1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN(Cc2ccccc2)C(=O)[C@H](CC(=O)N(CC(=O)O)N)O" MY1 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CN(Cc2ccccc2)C(=O)C(CC(=O)N(CC(=O)O)N)O" MY1 InChI InChI 1.03 "InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1" MY1 InChIKey InChI 1.03 JGMMFVVACJREFE-KRWDZBQOSA-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 MY1 "SYSTEMATIC NAME" ACDLabs 10.04 "{1-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid" MY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[(3S)-4-(bis(phenylmethyl)amino)-3-hydroxy-4-oxo-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 MY1 "Create component" 2006-01-27 EBI MY1 "Modify descriptor" 2011-06-04 RCSB MY1 "Modify backbone" 2023-11-03 PDBE #