data_U2Y # _chem_comp.id U2Y _chem_comp.name "{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 B N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-10 _chem_comp.pdbx_modified_date 2020-04-17 _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 207.034 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U2Y _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 6WIF _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 U2Y N N1 N 0 1 N N N 1.600 -6.518 12.943 2.755 -0.524 0.032 N U2Y 1 U2Y B B1 B 0 1 N N N 6.658 -8.541 9.145 -3.833 -0.117 -0.117 B U2Y 2 U2Y C1 C1 C 0 1 N N N 1.816 -4.894 11.135 4.881 0.182 -0.950 C1 U2Y 3 U2Y C10 C2 C 0 1 Y N N 4.567 -7.772 12.269 -0.317 1.427 -0.141 C10 U2Y 4 U2Y C2 C3 C 0 1 N N N 2.250 -5.278 12.533 4.196 -0.419 0.279 C2 U2Y 5 U2Y C3 C4 C 0 1 N N N 0.328 -6.331 13.627 2.201 -1.740 -0.568 C3 U2Y 6 U2Y C4 C5 C 0 1 N N N 2.107 -7.738 12.731 1.939 0.497 0.362 C4 U2Y 7 U2Y C5 C6 C 0 1 Y N N 3.270 -7.942 11.801 0.472 0.340 0.240 C5 U2Y 8 U2Y C6 C7 C 0 1 Y N N 3.059 -8.323 10.480 -0.124 -0.893 0.506 C6 U2Y 9 U2Y C7 C8 C 0 1 Y N N 4.144 -8.515 9.632 -1.490 -1.037 0.392 C7 U2Y 10 U2Y C8 C9 C 0 1 Y N N 5.440 -8.343 10.103 -2.277 0.048 0.012 C8 U2Y 11 U2Y C9 C10 C 0 1 Y N N 5.650 -7.964 11.422 -1.684 1.282 -0.249 C9 U2Y 12 U2Y O1 O1 O 0 1 N N N 1.643 -8.713 13.300 2.408 1.545 0.760 O1 U2Y 13 U2Y O2 O2 O 0 1 N N N 7.545 -7.325 8.842 -4.438 -1.373 0.153 O2 U2Y 14 U2Y O3 O3 O 0 1 N N N 6.957 -9.891 8.479 -4.635 0.989 -0.505 O3 U2Y 15 U2Y H1 H1 H 0 1 N N N 2.314 -3.958 10.840 4.473 1.173 -1.146 H1 U2Y 16 U2Y H2 H2 H 0 1 N N N 2.093 -5.694 10.433 5.952 0.260 -0.767 H2 U2Y 17 U2Y H3 H3 H 0 1 N N N 0.726 -4.751 11.116 4.706 -0.460 -1.814 H3 U2Y 18 U2Y H4 H4 H 0 1 N N N 4.734 -7.489 13.298 0.143 2.382 -0.347 H4 U2Y 19 U2Y H5 H5 H 0 1 N N N 3.341 -5.418 12.549 4.371 0.222 1.142 H5 U2Y 20 U2Y H6 H6 H 0 1 N N N 1.973 -4.475 13.232 4.604 -1.411 0.474 H6 U2Y 21 U2Y H7 H7 H 0 1 N N N -0.090 -7.311 13.899 2.012 -2.477 0.213 H7 U2Y 22 U2Y H8 H8 H 0 1 N N N 0.486 -5.734 14.538 1.267 -1.502 -1.076 H8 U2Y 23 U2Y H9 H9 H 0 1 N N N -0.372 -5.806 12.961 2.912 -2.147 -1.286 H9 U2Y 24 U2Y H10 H10 H 0 1 N N N 2.054 -8.469 10.113 0.486 -1.735 0.800 H10 U2Y 25 U2Y H11 H11 H 0 1 N N N 3.979 -8.799 8.603 -1.951 -1.993 0.593 H11 U2Y 26 U2Y H12 H12 H 0 1 N N N 6.655 -7.819 11.789 -2.295 2.124 -0.539 H12 U2Y 27 U2Y H13 H13 H 0 1 N N N 7.229 -6.573 9.329 -5.399 -1.377 0.047 H13 U2Y 28 U2Y H14 H14 H 0 1 N N N 6.322 -10.535 8.769 -5.580 0.790 -0.557 H14 U2Y 29 # # 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 U2Y O3 B SING N N 1 U2Y O2 B SING N N 2 U2Y B C8 SING N N 3 U2Y C7 C8 DOUB Y N 4 U2Y C7 C6 SING Y N 5 U2Y C8 C9 SING Y N 6 U2Y C6 C5 DOUB Y N 7 U2Y C1 C2 SING N N 8 U2Y C9 C10 DOUB Y N 9 U2Y C5 C10 SING Y N 10 U2Y C5 C4 SING N N 11 U2Y C2 N SING N N 12 U2Y C4 N SING N N 13 U2Y C4 O1 DOUB N N 14 U2Y N C3 SING N N 15 U2Y C1 H1 SING N N 16 U2Y C1 H2 SING N N 17 U2Y C1 H3 SING N N 18 U2Y C10 H4 SING N N 19 U2Y C2 H5 SING N N 20 U2Y C2 H6 SING N N 21 U2Y C3 H7 SING N N 22 U2Y C3 H8 SING N N 23 U2Y C3 H9 SING N N 24 U2Y C6 H10 SING N N 25 U2Y C7 H11 SING N N 26 U2Y C9 H12 SING N N 27 U2Y O2 H13 SING N N 28 U2Y O3 H14 SING N N 29 # # 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 U2Y SMILES ACDLabs 12.01 "N(C)(CC)C(=O)c1ccc(B(O)O)cc1" U2Y InChI InChI 1.03 "InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3" U2Y InChIKey InChI 1.03 AWXVNEUNYSIXAD-UHFFFAOYSA-N U2Y SMILES_CANONICAL CACTVS 3.385 "CCN(C)C(=O)c1ccc(cc1)B(O)O" U2Y SMILES CACTVS 3.385 "CCN(C)C(=O)c1ccc(cc1)B(O)O" U2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)C(=O)N(C)CC)(O)O" U2Y SMILES "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)C(=O)N(C)CC)(O)O" # # 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 U2Y "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid" U2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-[ethyl(methyl)carbamoyl]phenyl]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 U2Y "Create component" 2020-04-10 RCSB U2Y "Initial release" 2020-04-22 RCSB ##