data_VQ2
# 
_chem_comp.id                                    VQ2 
_chem_comp.name                                  "[4-(diethylcarbamoyl)phenyl]boronic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 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                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        221.061 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VQ2 
_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        7FLD 
_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 
VQ2 C7  C1  C 0 1 N N N 25.335 16.146 31.900 4.086  -0.007 -0.007 C7  VQ2 1  
VQ2 C8  C2  C 0 1 N N N 25.051 16.559 30.479 4.513  -0.962 1.110  C8  VQ2 2  
VQ2 C9  C3  C 0 1 N N N 23.906 16.624 33.808 2.132  1.404  0.785  C9  VQ2 3  
VQ2 O1  O1  O 0 1 N N N 23.528 24.073 35.552 -4.547 1.343  -0.057 O1  VQ2 4  
VQ2 C1  C4  C 0 1 Y N N 23.471 21.262 34.199 -1.615 0.958  -0.396 C1  VQ2 5  
VQ2 C5  C5  C 0 1 Y N N 25.273 20.876 35.695 -1.833 -1.370 0.205  C5  VQ2 6  
VQ2 C6  C6  C 0 1 N N N 25.367 18.360 32.829 1.784  -0.638 -0.497 C6  VQ2 7  
VQ2 C4  C7  C 0 1 Y N N 25.644 19.767 34.914 -0.474 -1.540 0.046  C4  VQ2 8  
VQ2 C3  C8  C 0 1 Y N N 24.930 19.427 33.784 0.324  -0.458 -0.326 C3  VQ2 9  
VQ2 C2  C9  C 0 1 Y N N 23.838 20.158 33.441 -0.255 0.791  -0.551 C2  VQ2 10 
VQ2 O   O2  O 0 1 N N N 26.155 18.646 31.964 2.208  -1.567 -1.156 O   VQ2 11 
VQ2 N   N1  N 0 1 N N N 24.873 17.090 32.859 2.643  0.228  0.077  N   VQ2 12 
VQ2 C10 C10 C 0 1 N N N 24.532 15.992 35.059 2.199  2.623  -0.137 C10 VQ2 13 
VQ2 C   C11 C 0 1 Y N N 24.176 21.639 35.317 -2.411 -0.121 -0.015 C   VQ2 14 
VQ2 B   B1  B 0 1 N N N 23.727 22.880 36.083 -3.958 0.071  0.167  B   VQ2 15 
VQ2 O2  O3  O 0 1 N N N 23.454 22.931 37.363 -4.769 -1.029 0.556  O2  VQ2 16 
VQ2 H1  H1  H 0 1 N N N 24.839 15.183 32.090 4.615  0.939  0.102  H1  VQ2 17 
VQ2 H2  H2  H 0 1 N N N 26.422 16.029 32.020 4.327  -0.449 -0.974 H2  VQ2 18 
VQ2 H3  H3  H 0 1 N N N 25.431 15.790 29.790 3.984  -1.909 1.001  H3  VQ2 19 
VQ2 H4  H4  H 0 1 N N N 23.966 16.671 30.340 5.587  -1.137 1.047  H4  VQ2 20 
VQ2 H5  H5  H 0 1 N N N 25.549 17.517 30.269 4.273  -0.521 2.077  H5  VQ2 21 
VQ2 H6  H6  H 0 1 N N N 23.287 17.477 34.122 1.098  1.229  1.082  H6  VQ2 22 
VQ2 H7  H7  H 0 1 N N N 23.272 15.871 33.318 2.739  1.586  1.672  H7  VQ2 23 
VQ2 H8  H8  H 0 1 N N N 23.253 24.680 36.229 -5.504 1.363  0.080  H8  VQ2 24 
VQ2 H9  H9  H 0 1 N N N 22.608 21.840 33.902 -2.064 1.925  -0.566 H9  VQ2 25 
VQ2 H10 H10 H 0 1 N N N 25.836 21.132 36.580 -2.451 -2.206 0.501  H10 VQ2 26 
VQ2 H11 H11 H 0 1 N N N 26.499 19.174 35.203 -0.027 -2.508 0.217  H11 VQ2 27 
VQ2 H12 H12 H 0 1 N N N 23.254 19.880 32.576 0.361  1.628  -0.847 H12 VQ2 28 
VQ2 H13 H13 H 0 1 N N N 23.735 15.659 35.740 3.238  2.926  -0.265 H13 VQ2 29 
VQ2 H14 H14 H 0 1 N N N 25.148 15.129 34.765 1.772  2.368  -1.108 H14 VQ2 30 
VQ2 H15 H15 H 0 1 N N N 25.162 16.735 35.569 1.633  3.444  0.304  H15 VQ2 31 
VQ2 H16 H16 H 0 1 N N N 23.198 23.815 37.598 -5.708 -0.814 0.642  H16 VQ2 32 
# 
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 
VQ2 C8  C7  SING N N 1  
VQ2 C7  N   SING N N 2  
VQ2 O   C6  DOUB N N 3  
VQ2 C6  N   SING N N 4  
VQ2 C6  C3  SING N N 5  
VQ2 N   C9  SING N N 6  
VQ2 C2  C3  DOUB Y N 7  
VQ2 C2  C1  SING Y N 8  
VQ2 C3  C4  SING Y N 9  
VQ2 C9  C10 SING N N 10 
VQ2 C1  C   DOUB Y N 11 
VQ2 C4  C5  DOUB Y N 12 
VQ2 C   C5  SING Y N 13 
VQ2 C   B   SING N N 14 
VQ2 O1  B   SING N N 15 
VQ2 B   O2  SING N N 16 
VQ2 C7  H1  SING N N 17 
VQ2 C7  H2  SING N N 18 
VQ2 C8  H3  SING N N 19 
VQ2 C8  H4  SING N N 20 
VQ2 C8  H5  SING N N 21 
VQ2 C9  H6  SING N N 22 
VQ2 C9  H7  SING N N 23 
VQ2 O1  H8  SING N N 24 
VQ2 C1  H9  SING N N 25 
VQ2 C5  H10 SING N N 26 
VQ2 C4  H11 SING N N 27 
VQ2 C2  H12 SING N N 28 
VQ2 C10 H13 SING N N 29 
VQ2 C10 H14 SING N N 30 
VQ2 C10 H15 SING N N 31 
VQ2 O2  H16 SING N N 32 
# 
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 
VQ2 SMILES           ACDLabs              12.01 "O=C(N(CC)CC)c1ccc(cc1)B(O)O"                                                           
VQ2 InChI            InChI                1.06  "InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3" 
VQ2 InChIKey         InChI                1.06  ZCGVBHIMRVYWOH-UHFFFAOYSA-N                                                             
VQ2 SMILES_CANONICAL CACTVS               3.385 "CCN(CC)C(=O)c1ccc(cc1)B(O)O"                                                           
VQ2 SMILES           CACTVS               3.385 "CCN(CC)C(=O)c1ccc(cc1)B(O)O"                                                           
VQ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)C(=O)N(CC)CC)(O)O"                                                         
VQ2 SMILES           "OpenEye OEToolkits" 2.0.7 "B(c1ccc(cc1)C(=O)N(CC)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 
VQ2 "SYSTEMATIC NAME" ACDLabs              12.01 "[4-(diethylcarbamoyl)phenyl]boronic acid" 
VQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-(diethylcarbamoyl)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 
VQ2 "Create component" 2022-09-02 RCSB 
VQ2 "Initial release"  2022-11-02 RCSB 
# 
