data_2DS # _chem_comp.id 2DS _chem_comp.name "N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N2 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-23 _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 464.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2DS _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 2DS C1 C1 C 0 1 Y N N 25.970 76.822 66.521 -6.400 1.433 -0.280 C1 2DS 1 2DS N1 N1 N 0 1 N N N 26.308 78.882 68.570 -3.232 -0.473 0.075 N1 2DS 2 2DS O1 O1 O 0 1 N N N 26.929 77.750 66.223 -6.054 2.287 -1.277 O1 2DS 3 2DS C3 C3 C 0 1 Y N N 30.532 75.787 65.339 6.419 1.189 0.251 C3 2DS 4 2DS N3 N3 N 0 1 N N N 30.733 76.957 67.990 3.177 -0.611 0.447 N3 2DS 5 2DS O3 O3 O 0 1 N N N 29.623 76.768 65.636 7.276 0.165 0.493 O3 2DS 6 2DS C4 C4 C 0 1 Y N N 25.876 75.704 65.704 -7.676 1.482 0.271 C4 2DS 7 2DS O4 O4 O 0 1 N N N 26.740 75.580 64.650 -8.580 2.389 -0.186 O4 2DS 8 2DS C6 C6 C 0 1 Y N N 30.569 75.272 64.049 6.909 2.471 0.017 C6 2DS 9 2DS O6 O6 O 0 1 N N N 29.709 75.754 63.103 8.249 2.699 0.031 O6 2DS 10 2DS C7 C7 C 0 1 Y N N 24.919 74.721 65.954 -8.027 0.605 1.284 C7 2DS 11 2DS O7 O7 O 0 1 N N N 24.234 78.450 69.254 -3.804 1.192 -1.279 O7 2DS 12 2DS C9 C9 C 0 1 Y N N 31.483 74.272 63.718 6.031 3.513 -0.229 C9 2DS 13 2DS O9 O9 O 0 1 N N N 31.993 75.185 68.578 5.269 -1.317 0.686 O9 2DS 14 2DS C10 C10 C 0 1 Y N N 24.055 74.865 67.035 -7.112 -0.322 1.754 C10 2DS 15 2DS O10 O10 O 0 1 N N N 28.796 81.021 69.085 -1.340 -1.459 1.597 O10 2DS 16 2DS C12 C12 C 0 1 Y N N 32.359 73.787 64.682 4.664 3.287 -0.245 C12 2DS 17 2DS O12 O12 O 0 1 N N N 30.668 75.708 70.751 3.051 -2.215 -1.623 O12 2DS 18 2DS C13 C13 C 0 1 Y N N 24.153 75.988 67.853 -5.843 -0.382 1.219 C13 2DS 19 2DS O14 O14 O 0 1 N N N 32.422 77.073 70.759 2.207 -4.000 -0.630 O14 2DS 20 2DS C15 C15 C 0 1 Y N N 32.319 74.301 65.976 4.164 2.024 -0.016 C15 2DS 21 2DS O15 O15 O 0 1 N N N 28.838 78.993 70.207 0.360 -1.284 0.197 O15 2DS 22 2DS C16 C16 C 0 1 Y N N 25.105 76.977 67.605 -5.475 0.496 0.196 C16 2DS 23 2DS C18 C18 C 0 1 Y N N 31.407 75.302 66.308 5.038 0.961 0.229 C18 2DS 24 2DS C19 C19 C 0 1 N N N 25.183 78.169 68.533 -4.120 0.431 -0.385 C19 2DS 25 2DS C21 C21 C 0 1 N N N 31.393 75.825 67.719 4.507 -0.395 0.468 C21 2DS 26 2DS C22 C22 C 0 1 N N R 26.639 80.052 69.373 -1.887 -0.538 -0.502 C22 2DS 27 2DS C24 C24 C 0 1 N N S 30.628 77.586 69.310 2.649 -1.957 0.684 C24 2DS 28 2DS C25 C25 C 0 1 N N N 28.144 80.087 69.529 -0.936 -1.127 0.508 C25 2DS 29 2DS C27 C27 C 0 1 N N N 31.278 76.737 70.359 2.651 -2.733 -0.608 C27 2DS 30 2DS C30 C30 C 0 1 N N N 29.120 77.762 69.531 1.219 -1.857 1.218 C30 2DS 31 2DS HN1 HN1 H 0 1 N N N 27.032 78.568 67.956 -3.484 -1.081 0.788 HN1 2DS 32 2DS HO1 HO1 H 0 1 N N N 27.414 77.470 65.456 -6.239 1.950 -2.165 HO1 2DS 33 2DS HN3 HN3 H 0 1 N N N 30.273 77.412 67.228 2.568 0.124 0.273 HN3 2DS 34 2DS HO3 HO3 H 0 1 N N N 29.113 76.973 64.861 7.566 -0.301 -0.303 HO3 2DS 35 2DS HO4 HO4 H 0 1 N N N 26.559 74.772 64.185 -9.123 2.069 -0.919 HO4 2DS 36 2DS HO6 HO6 H 0 1 N N N 29.858 75.304 62.280 8.675 2.593 -0.831 HO6 2DS 37 2DS H7 H7 H 0 1 N N N 24.849 73.854 65.313 -9.018 0.645 1.710 H7 2DS 38 2DS H9 H9 H 0 1 N N N 31.510 73.875 62.714 6.414 4.506 -0.410 H9 2DS 39 2DS H10 H10 H 0 1 N N N 23.311 74.109 67.239 -7.393 -1.002 2.545 H10 2DS 40 2DS H12 H12 H 0 1 N N N 33.069 73.014 64.428 3.987 4.106 -0.439 H12 2DS 41 2DS H13 H13 H 0 1 N N N 23.482 76.095 68.692 -5.134 -1.107 1.590 H13 2DS 42 2DS HO14 HO14 H 0 0 N N N 32.737 76.436 71.389 2.228 -4.457 -1.482 HO14 2DS 43 2DS H15 H15 H 0 1 N N N 32.998 73.922 66.726 3.098 1.855 -0.029 H15 2DS 44 2DS C20 C20 C 0 1 N N N 26.154 81.330 68.664 -1.911 -1.417 -1.754 C20 2DS 45 2DS H22 H22 H 0 1 N N N 26.149 79.998 70.357 -1.558 0.466 -0.768 H22 2DS 46 2DS H24 H24 H 0 1 N N N 31.151 78.552 69.371 3.275 -2.468 1.416 H24 2DS 47 2DS H30 H30 H 0 1 N N N 28.614 77.767 68.554 1.205 -1.222 2.103 H30 2DS 48 2DS H30A H30A H 0 0 N N N 28.749 76.926 70.142 0.858 -2.852 1.479 H30A 2DS 49 2DS O11 O11 O 0 1 N N N 26.386 82.707 69.314 -2.230 -2.761 -1.387 O11 2DS 50 2DS H18 H18 H 0 1 N N N 26.675 81.358 67.696 -2.663 -1.041 -2.447 H18 2DS 51 2DS H19 H19 H 0 1 N N N 25.065 81.224 68.555 -0.932 -1.394 -2.232 H19 2DS 52 2DS H20 H20 H 0 1 N N N 27.303 82.798 69.546 -2.263 -3.375 -2.132 H20 2DS 53 # 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 2DS C1 C16 SING Y N 1 2DS N1 C22 SING N N 2 2DS N1 HN1 SING N N 3 2DS O1 C1 SING N N 4 2DS O1 HO1 SING N N 5 2DS C3 O3 SING N N 6 2DS C3 C18 SING Y N 7 2DS N3 C24 SING N N 8 2DS N3 HN3 SING N N 9 2DS O3 HO3 SING N N 10 2DS C4 C1 DOUB Y N 11 2DS C4 C7 SING Y N 12 2DS O4 C4 SING N N 13 2DS O4 HO4 SING N N 14 2DS C6 C3 DOUB Y N 15 2DS O6 C6 SING N N 16 2DS O6 HO6 SING N N 17 2DS C7 C10 DOUB Y N 18 2DS C7 H7 SING N N 19 2DS C9 C6 SING Y N 20 2DS C9 C12 DOUB Y N 21 2DS C9 H9 SING N N 22 2DS C10 C13 SING Y N 23 2DS C10 H10 SING N N 24 2DS O10 C25 DOUB N N 25 2DS C12 C15 SING Y N 26 2DS C12 H12 SING N N 27 2DS C13 H13 SING N N 28 2DS O14 HO14 SING N N 29 2DS C15 C18 DOUB Y N 30 2DS C15 H15 SING N N 31 2DS C16 C13 DOUB Y N 32 2DS C16 C19 SING N N 33 2DS C18 C21 SING N N 34 2DS C19 N1 SING N N 35 2DS C19 O7 DOUB N N 36 2DS C21 N3 SING N N 37 2DS C21 O9 DOUB N N 38 2DS C22 C25 SING N N 39 2DS C22 C20 SING N N 40 2DS C22 H22 SING N N 41 2DS C24 C30 SING N N 42 2DS C24 C27 SING N N 43 2DS C24 H24 SING N N 44 2DS C25 O15 SING N N 45 2DS C27 O12 DOUB N N 46 2DS C27 O14 SING N N 47 2DS C30 O15 SING N N 48 2DS C30 H30 SING N N 49 2DS C30 H30A SING N N 50 2DS C20 O11 SING N N 51 2DS C20 H18 SING N N 52 2DS C20 H19 SING N N 53 2DS O11 H20 SING N N 54 # 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 2DS SMILES ACDLabs 11.02 "O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)CO" 2DS SMILES_CANONICAL CACTVS 3.352 "OC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O" 2DS SMILES CACTVS 3.352 "OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O" 2DS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)O)O)C(=O)N[C@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O" 2DS SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O" 2DS InChI InChI 1.03 "InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12+/m1/s1" 2DS InChIKey InChI 1.03 KLXJDVFEFZPIMN-NEPJUHHUSA-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 2DS "SYSTEMATIC NAME" ACDLabs 11.02 "N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serine" 2DS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-[(2R)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoyl]oxy-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 2DS "Create component" 2009-07-23 RCSB 2DS "Modify descriptor" 2011-06-04 RCSB #