data_3ET # _chem_comp.id 3ET _chem_comp.name "O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N3 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 415.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3ET _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 3I0A _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 3ET O35 O35 O 0 1 N N N 33.447 77.603 65.657 5.473 -0.503 1.180 O35 3ET 1 3ET C34 C34 C 0 1 N N N 34.384 77.540 64.876 5.460 0.330 0.306 C34 3ET 2 3ET C36 C36 C 0 1 N N R 35.654 76.851 65.268 6.514 1.407 0.275 C36 3ET 3 3ET C38 C38 C 0 1 N N N 36.838 77.797 65.129 5.941 2.698 0.863 C38 3ET 4 3ET O39 O39 O 0 1 N N N 38.013 77.184 65.679 6.900 3.749 0.728 O39 3ET 5 3ET N37 N37 N 0 1 N N N 35.556 76.411 66.646 7.673 0.979 1.069 N37 3ET 6 3ET O33 O33 O 0 1 N N N 34.257 78.135 63.554 4.510 0.294 -0.642 O33 3ET 7 3ET C32 C32 C 0 1 N N N 33.203 77.729 62.681 3.530 -0.774 -0.553 C32 3ET 8 3ET C22 C22 C 0 1 N N R 32.255 78.893 62.407 2.536 -0.652 -1.710 C22 3ET 9 3ET N1 N1 N 0 1 N N N 31.064 78.386 61.747 3.236 -0.871 -2.983 N1 3ET 10 3ET C25 C25 C 0 1 N N N 31.890 79.554 63.704 1.450 -1.684 -1.550 C25 3ET 11 3ET O10 O10 O 0 1 N N N 31.143 78.971 64.478 1.492 -2.709 -2.188 O10 3ET 12 3ET O15 O15 O 0 1 N N N 32.433 80.866 64.060 0.435 -1.465 -0.699 O15 3ET 13 3ET C30 C30 C 0 1 N N N 31.611 82.028 64.197 -0.575 -2.502 -0.596 C30 3ET 14 3ET C24 C24 C 0 1 N N S 30.390 81.740 65.086 -1.642 -2.077 0.415 C24 3ET 15 3ET C27 C27 C 0 1 N N N 29.782 82.973 65.693 -0.984 -1.746 1.730 C27 3ET 16 3ET O14 O14 O 0 1 N N N 28.533 83.089 65.718 -1.095 -0.637 2.198 O14 3ET 17 3ET O12 O12 O 0 1 N N N 30.548 83.835 66.170 -0.276 -2.682 2.381 O12 3ET 18 3ET N3 N3 N 0 1 N N N 29.420 81.021 64.264 -2.349 -0.896 -0.089 N3 3ET 19 3ET C21 C21 C 0 1 N N N 28.953 81.439 63.086 -3.604 -0.635 0.325 C21 3ET 20 3ET O9 O9 O 0 1 N N N 29.276 82.498 62.565 -4.150 -1.379 1.117 O9 3ET 21 3ET C18 C18 C 0 1 Y N N 27.961 80.580 62.376 -4.316 0.554 -0.182 C18 3ET 22 3ET C3 C3 C 0 1 Y N N 27.714 79.285 62.798 -5.620 0.829 0.246 C3 3ET 23 3ET O3 O3 O 0 1 N N N 28.372 78.754 63.869 -6.237 0.003 1.130 O3 3ET 24 3ET C6 C6 C 0 1 Y N N 26.788 78.512 62.131 -6.281 1.953 -0.239 C6 3ET 25 3ET O6 O6 O 0 1 N N N 26.563 77.243 62.564 -7.548 2.227 0.173 O6 3ET 26 3ET C9 C9 C 0 1 Y N N 26.102 79.031 61.039 -5.649 2.793 -1.140 C9 3ET 27 3ET C12 C12 C 0 1 Y N N 26.350 80.331 60.613 -4.359 2.521 -1.563 C12 3ET 28 3ET C15 C15 C 0 1 Y N N 27.282 81.106 61.285 -3.689 1.414 -1.088 C15 3ET 29 3ET H36 H36 H 0 1 N N N 35.807 75.987 64.605 6.824 1.583 -0.755 H36 3ET 30 3ET H38 H38 H 0 1 N N N 37.006 78.019 64.065 5.030 2.967 0.329 H38 3ET 31 3ET H38A H38A H 0 0 N N N 36.625 78.730 65.672 5.713 2.547 1.918 H38A 3ET 32 3ET HO39 HO39 H 0 0 N N N 38.652 77.049 64.990 6.604 4.599 1.081 HO39 3ET 33 3ET HN37 HN37 H 0 0 N N N 35.533 75.412 66.677 7.411 0.810 2.029 HN37 3ET 34 3ET HN3A HN3A H 0 0 N N N 36.348 76.742 67.159 8.109 0.164 0.664 HN3A 3ET 35 3ET H32 H32 H 0 1 N N N 33.636 77.385 61.730 4.037 -1.737 -0.610 H32 3ET 36 3ET H32A H32A H 0 0 N N N 32.638 76.916 63.160 2.997 -0.700 0.394 H32A 3ET 37 3ET H22 H22 H 0 1 N N N 32.742 79.634 61.756 2.094 0.345 -1.705 H22 3ET 38 3ET HN1 HN1 H 0 1 N N N 30.333 78.270 62.420 3.655 -1.788 -3.012 HN1 3ET 39 3ET HN1A HN1A H 0 0 N N N 30.770 79.035 61.045 2.615 -0.732 -3.766 HN1A 3ET 40 3ET H30 H30 H 0 1 N N N 32.204 82.833 64.655 -1.038 -2.656 -1.570 H30 3ET 41 3ET H30A H30A H 0 0 N N N 31.256 82.326 63.199 -0.110 -3.431 -0.264 H30A 3ET 42 3ET H24 H24 H 0 1 N N N 30.711 81.137 65.948 -2.352 -2.891 0.558 H24 3ET 43 3ET HO12 HO12 H 0 0 N N N 30.036 84.549 66.532 0.127 -2.422 3.220 HO12 3ET 44 3ET HN3 HN3 H 0 1 N N N 29.079 80.147 64.611 -1.913 -0.303 -0.721 HN3 3ET 45 3ET HO3 HO3 H 0 1 N N N 29.288 78.631 63.649 -6.095 0.242 2.056 HO3 3ET 46 3ET HO6 HO6 H 0 1 N N N 26.511 76.658 61.817 -7.594 2.784 0.962 HO6 3ET 47 3ET H9 H9 H 0 1 N N N 25.375 78.423 60.521 -6.165 3.665 -1.515 H9 3ET 48 3ET H12 H12 H 0 1 N N N 25.819 80.735 59.763 -3.873 3.181 -2.266 H12 3ET 49 3ET H15 H15 H 0 1 N N N 27.480 82.117 60.961 -2.683 1.207 -1.421 H15 3ET 50 # 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 3ET C34 O35 DOUB N N 1 3ET O33 C34 SING N N 2 3ET C34 C36 SING N N 3 3ET C38 C36 SING N N 4 3ET C36 N37 SING N N 5 3ET C36 H36 SING N N 6 3ET C38 O39 SING N N 7 3ET C38 H38 SING N N 8 3ET C38 H38A SING N N 9 3ET O39 HO39 SING N N 10 3ET N37 HN37 SING N N 11 3ET N37 HN3A SING N N 12 3ET C32 O33 SING N N 13 3ET C22 C32 SING N N 14 3ET C32 H32 SING N N 15 3ET C32 H32A SING N N 16 3ET N1 C22 SING N N 17 3ET C22 C25 SING N N 18 3ET C22 H22 SING N N 19 3ET N1 HN1 SING N N 20 3ET N1 HN1A SING N N 21 3ET C25 O15 SING N N 22 3ET C25 O10 DOUB N N 23 3ET O15 C30 SING N N 24 3ET C30 C24 SING N N 25 3ET C30 H30 SING N N 26 3ET C30 H30A SING N N 27 3ET N3 C24 SING N N 28 3ET C24 C27 SING N N 29 3ET C24 H24 SING N N 30 3ET C27 O14 DOUB N N 31 3ET C27 O12 SING N N 32 3ET O12 HO12 SING N N 33 3ET C21 N3 SING N N 34 3ET N3 HN3 SING N N 35 3ET C18 C21 SING N N 36 3ET O9 C21 DOUB N N 37 3ET C15 C18 DOUB Y N 38 3ET C18 C3 SING Y N 39 3ET C6 C3 DOUB Y N 40 3ET C3 O3 SING N N 41 3ET O3 HO3 SING N N 42 3ET C9 C6 SING Y N 43 3ET C6 O6 SING N N 44 3ET O6 HO6 SING N N 45 3ET C12 C9 DOUB Y N 46 3ET C9 H9 SING N N 47 3ET C12 C15 SING Y N 48 3ET C12 H12 SING N N 49 3ET C15 H15 SING N N 50 # 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 3ET SMILES ACDLabs 10.04 "O=C(OCC(N)C(=O)OCC(C(=O)O)NC(=O)c1cccc(O)c1O)C(N)CO" 3ET SMILES_CANONICAL CACTVS 3.341 "N[C@H](CO)C(=O)OC[C@@H](N)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O" 3ET SMILES CACTVS 3.341 "N[CH](CO)C(=O)OC[CH](N)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O" 3ET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@@H](COC(=O)[C@@H](CO)N)N)C(=O)O" 3ET SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(COC(=O)C(CO)N)N)C(=O)O" 3ET InChI InChI 1.03 "InChI=1S/C16H21N3O10/c17-8(4-20)15(26)28-5-9(18)16(27)29-6-10(14(24)25)19-13(23)7-2-1-3-11(21)12(7)22/h1-3,8-10,20-22H,4-6,17-18H2,(H,19,23)(H,24,25)/t8-,9-,10+/m1/s1" 3ET InChIKey InChI 1.03 ZXSIADNPWRCRTI-BBBLOLIVSA-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 3ET "SYSTEMATIC NAME" ACDLabs 10.04 "O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine" 3ET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-propanoyl]oxy-propanoyl]oxy-2-[(2,3-dihydroxyphenyl)carbonylamino]propanoic 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 3ET "Create component" 2009-06-26 RCSB 3ET "Modify aromatic_flag" 2011-06-04 RCSB 3ET "Modify descriptor" 2011-06-04 RCSB #