data_EWA # _chem_comp.id EWA _chem_comp.name "[(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BORONIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 B N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-21 _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 253.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EWA _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 2XLN _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.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 EWA O6 O6 O 0 1 N N N 47.303 88.160 17.096 0.524 0.499 1.777 O6 EWA 1 EWA C5 C5 C 0 1 N N N 48.289 88.177 17.817 0.238 0.385 0.601 C5 EWA 2 EWA N4 N4 N 0 1 N N N 48.546 87.345 18.815 1.167 0.629 -0.345 N4 EWA 3 EWA C3 C3 C 0 1 N N S 47.617 86.287 19.124 2.521 1.032 0.045 C3 EWA 4 EWA B B B 0 1 N N N 48.352 84.929 18.812 3.503 -0.177 -0.148 B EWA 5 EWA O2 O2 O 0 1 N N N 48.758 84.947 17.340 3.014 -1.418 -0.637 O2 EWA 6 EWA O1 O1 O 0 1 N N N 49.628 84.811 19.640 4.880 -0.031 0.165 O1 EWA 7 EWA C16 C16 C 0 1 N N N 47.243 86.430 20.587 2.976 2.203 -0.828 C16 EWA 8 EWA C7 C7 C 0 1 Y N N 49.380 89.068 17.381 -1.120 -0.026 0.209 C7 EWA 9 EWA C14 C14 C 0 1 Y N N 49.708 90.140 18.198 -2.115 0.939 -0.008 C14 EWA 10 EWA O15 O15 O 0 1 N N N 49.184 90.242 19.546 -1.829 2.257 0.142 O15 EWA 11 EWA C15 C15 C 0 1 N N N 50.028 90.667 20.613 -2.892 3.182 -0.096 C15 EWA 12 EWA C13 C13 C 0 1 Y N N 50.672 91.030 17.728 -3.390 0.542 -0.377 C13 EWA 13 EWA C12 C12 C 0 1 Y N N 51.165 90.876 16.427 -3.683 -0.800 -0.531 C12 EWA 14 EWA C11 C11 C 0 1 Y N N 50.737 89.836 15.584 -2.711 -1.760 -0.319 C11 EWA 15 EWA C8 C8 C 0 1 Y N N 49.778 88.936 16.046 -1.428 -1.384 0.045 C8 EWA 16 EWA O9 O9 O 0 1 N N N 49.333 87.813 15.216 -0.474 -2.327 0.247 O9 EWA 17 EWA C10 C10 C 0 1 N N N 50.163 86.650 15.093 -0.860 -3.691 0.061 C10 EWA 18 EWA H4 H4 H 0 1 N N N 49.382 87.451 19.353 0.940 0.539 -1.283 H4 EWA 19 EWA H3 H3 H 0 1 N N N 46.690 86.323 18.532 2.522 1.337 1.092 H3 EWA 20 EWA H161 H161 H 0 0 N N N 48.157 86.465 21.198 2.975 1.898 -1.875 H161 EWA 21 EWA H162 H162 H 0 0 N N N 46.671 87.359 20.730 2.294 3.043 -0.694 H162 EWA 22 EWA H163 H163 H 0 0 N N N 46.629 85.570 20.894 3.983 2.503 -0.538 H163 EWA 23 EWA H2 H2 H 0 1 N N N 47.979 84.951 16.796 3.692 -2.102 -0.722 H2 EWA 24 EWA H1 H1 H 0 1 N N N 50.381 84.786 19.061 5.405 -0.829 0.013 H1 EWA 25 EWA H13 H13 H 0 1 N N N 51.034 91.828 18.359 -4.157 1.283 -0.544 H13 EWA 26 EWA H151 H151 H 0 0 N N N 51.059 90.776 20.245 -3.245 3.074 -1.122 H151 EWA 27 EWA H152 H152 H 0 0 N N N 49.672 91.634 20.999 -3.711 2.980 0.594 H152 EWA 28 EWA H153 H153 H 0 0 N N N 50.005 89.919 21.419 -2.530 4.199 0.058 H153 EWA 29 EWA H12 H12 H 0 1 N N N 51.898 91.579 16.059 -4.680 -1.102 -0.818 H12 EWA 30 EWA H11 H11 H 0 1 N N N 51.146 89.735 14.590 -2.951 -2.806 -0.441 H11 EWA 31 EWA H101 H101 H 0 0 N N N 50.376 86.461 14.030 -1.202 -3.835 -0.963 H101 EWA 32 EWA H102 H102 H 0 0 N N N 51.108 86.815 15.632 -0.005 -4.339 0.254 H102 EWA 33 EWA H103 H103 H 0 0 N N N 49.642 85.781 15.522 -1.666 -3.937 0.752 H103 EWA 34 # 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 EWA O6 C5 DOUB N N 1 EWA C5 N4 SING N N 2 EWA C5 C7 SING N N 3 EWA N4 C3 SING N N 4 EWA C3 B SING N N 5 EWA C3 C16 SING N N 6 EWA B O2 SING N N 7 EWA B O1 SING N N 8 EWA C7 C14 SING Y N 9 EWA C7 C8 DOUB Y N 10 EWA C14 O15 SING N N 11 EWA C14 C13 DOUB Y N 12 EWA O15 C15 SING N N 13 EWA C13 C12 SING Y N 14 EWA C12 C11 DOUB Y N 15 EWA C11 C8 SING Y N 16 EWA C8 O9 SING N N 17 EWA O9 C10 SING N N 18 EWA N4 H4 SING N N 19 EWA C3 H3 SING N N 20 EWA C16 H161 SING N N 21 EWA C16 H162 SING N N 22 EWA C16 H163 SING N N 23 EWA O2 H2 SING N N 24 EWA O1 H1 SING N N 25 EWA C13 H13 SING N N 26 EWA C15 H151 SING N N 27 EWA C15 H152 SING N N 28 EWA C15 H153 SING N N 29 EWA C12 H12 SING N N 30 EWA C11 H11 SING N N 31 EWA C10 H101 SING N N 32 EWA C10 H102 SING N N 33 EWA C10 H103 SING N N 34 # 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 EWA SMILES ACDLabs 10.04 "O=C(c1c(OC)cccc1OC)NC(B(O)O)C" EWA SMILES_CANONICAL CACTVS 3.352 "COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O" EWA SMILES CACTVS 3.352 "COc1cccc(OC)c1C(=O)N[CH](C)B(O)O" EWA SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O" EWA SMILES "OpenEye OEToolkits" 1.6.1 "B(C(C)NC(=O)c1c(cccc1OC)OC)(O)O" EWA InChI InChI 1.03 "InChI=1S/C11H16BNO5/c1-7(12(15)16)13-11(14)10-8(17-2)5-4-6-9(10)18-3/h4-7,15-16H,1-3H3,(H,13,14)/t7-/m1/s1" EWA InChIKey InChI 1.03 DXKXQRZEPYKFAT-SSDOTTSWSA-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 EWA "SYSTEMATIC NAME" ACDLabs 10.04 "[(1S)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}ethyl]boronic acid" EWA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1S)-1-[(2,6-dimethoxyphenyl)carbonylamino]ethyl]boronic 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 EWA "Create component" 2010-07-21 EBI EWA "Modify aromatic_flag" 2011-06-04 RCSB EWA "Modify descriptor" 2011-06-04 RCSB #