data_KUA
# 
_chem_comp.id                                    KUA 
_chem_comp.name                                  "{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-01-15 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        391.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KUA 
_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        6NNA 
_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 
KUA C5  C1  C 0 1 N N N 9.076  10.263 -35.776 4.430  0.876  0.542  C5  KUA 1  
KUA C6  C2  C 0 1 N N N 10.101 9.310  -36.346 3.661  1.621  -0.557 C6  KUA 2  
KUA C8  C3  C 0 1 N N N 11.534 7.826  -34.954 1.252  2.036  -0.427 C8  KUA 3  
KUA C10 C4  C 0 1 Y N N 11.267 5.365  -34.731 -0.602 0.566  -1.203 C10 KUA 4  
KUA C13 C5  C 0 1 Y N N 11.797 2.989  -31.893 -4.142 0.144  -0.028 C13 KUA 5  
KUA C15 C6  C 0 1 Y N N 11.226 1.001  -31.217 -5.968 -0.987 -0.423 C15 KUA 6  
KUA C20 C7  C 0 1 Y N N 11.864 -0.326 -28.900 -8.447 -0.887 0.820  C20 KUA 7  
KUA C21 C8  C 0 1 Y N N 12.346 0.939  -29.080 -7.439 -0.063 1.266  C21 KUA 8  
KUA C22 C9  C 0 1 Y N N 12.159 5.422  -32.129 -2.288 1.615  0.748  C22 KUA 9  
KUA C26 C10 C 0 1 N N N 7.972  8.236  -34.652 2.767  -1.026 0.417  C26 KUA 10 
KUA C28 C11 C 0 1 N N N 5.350  12.106 -36.609 7.265  -0.427 -0.875 C28 KUA 11 
KUA O1  O1  O 0 1 N N N 7.300  12.682 -35.106 6.954  -0.351 1.635  O1  KUA 12 
KUA C2  C12 C 0 1 N N N 6.610  11.678 -35.848 6.602  -0.966 0.394  C2  KUA 13 
KUA C3  C13 C 0 1 N N N 6.685  10.284 -35.249 5.176  -1.441 0.286  C3  KUA 14 
KUA N4  N1  N 0 1 N N N 7.862  9.590  -35.240 4.161  -0.563 0.410  N4  KUA 15 
KUA N7  N2  N 0 1 N N N 10.298 8.147  -35.477 2.266  1.157  -0.550 N7  KUA 16 
KUA C9  C14 C 0 1 Y N N 11.655 6.590  -34.147 -0.140 1.548  -0.324 C9  KUA 17 
KUA C11 C15 C 0 1 Y N N 11.312 4.169  -34.029 -1.898 0.112  -1.107 C11 KUA 18 
KUA C12 C16 C 0 1 Y N N 11.801 4.203  -32.718 -2.751 0.632  -0.131 C12 KUA 19 
KUA O14 O2  O 0 1 Y N N 11.090 1.899  -32.214 -4.689 -0.800 -0.817 O14 KUA 20 
KUA C16 C17 C 0 1 Y N N 12.028 1.618  -30.244 -6.186 -0.103 0.648  C16 KUA 21 
KUA N17 N3  N 0 1 Y N N 12.333 2.846  -30.719 -5.021 0.562  0.847  N17 KUA 22 
KUA C18 C18 C 0 1 Y N N 10.745 -0.281 -31.022 -6.996 -1.809 -0.858 C18 KUA 23 
KUA C19 C19 C 0 1 Y N N 11.059 -0.931 -29.857 -8.227 -1.757 -0.237 C19 KUA 24 
KUA C23 C20 C 0 1 Y N N 12.094 6.602  -32.841 -0.992 2.069  0.652  C23 KUA 25 
KUA O24 O3  O 0 1 N N N 12.492 8.562  -35.142 1.481  3.229  -0.399 O24 KUA 26 
KUA C25 C21 C 0 1 N N N 9.052  7.365  -35.313 1.998  -0.282 -0.682 C25 KUA 27 
KUA O27 O4  O 0 1 N N N 5.665  9.821  -34.792 4.941  -2.614 0.087  O27 KUA 28 
KUA C29 C22 C 0 1 N N N 6.632  11.795 -37.372 7.677  -1.791 -0.317 C29 KUA 29 
KUA H1  H1  H 0 1 N N N 9.547  10.831 -34.960 5.498  1.061  0.430  H1  KUA 30 
KUA H2  H2  H 0 1 N N N 8.766  10.955 -36.573 4.100  1.222  1.521  H2  KUA 31 
KUA H3  H3  H 0 1 N N N 9.758  8.965  -37.332 3.691  2.693  -0.362 H3  KUA 32 
KUA H4  H4  H 0 1 N N N 11.059 9.840  -36.456 4.112  1.410  -1.526 H4  KUA 33 
KUA H5  H5  H 0 1 N N N 10.925 5.358  -35.755 0.055  0.166  -1.961 H5  KUA 34 
KUA H6  H6  H 0 1 N N N 12.113 -0.865 -27.998 -9.415 -0.856 1.297  H6  KUA 35 
KUA H7  H7  H 0 1 N N N 12.965 1.402  -28.326 -7.615 0.613  2.090  H7  KUA 36 
KUA H8  H8  H 0 1 N N N 12.491 5.439  -31.101 -2.947 2.018  1.502  H8  KUA 37 
KUA H9  H9  H 0 1 N N N 7.002  7.729  -34.761 2.737  -2.098 0.222  H9  KUA 38 
KUA H10 H10 H 0 1 N N N 8.214  8.339  -33.584 2.316  -0.818 1.387  H10 KUA 39 
KUA H11 H11 H 0 1 N N N 4.990  13.143 -36.538 6.670  -0.416 -1.788 H11 KUA 40 
KUA H12 H12 H 0 1 N N N 4.490  11.423 -36.677 7.970  0.397  -0.764 H12 KUA 41 
KUA H13 H13 H 0 1 N N N 7.216  12.504 -34.177 6.566  -0.779 2.410  H13 KUA 42 
KUA H14 H14 H 0 1 N N N 10.981 3.244  -34.478 -2.256 -0.647 -1.787 H14 KUA 43 
KUA H15 H15 H 0 1 N N N 10.134 -0.760 -31.773 -6.833 -2.489 -1.681 H15 KUA 44 
KUA H16 H16 H 0 1 N N N 10.676 -1.925 -29.681 -9.026 -2.400 -0.578 H16 KUA 45 
KUA H17 H17 H 0 1 N N N 12.386 7.532  -32.376 -0.635 2.829  1.331  H17 KUA 46 
KUA H18 H18 H 0 1 N N N 8.698  7.031  -36.300 2.330  -0.628 -1.660 H18 KUA 47 
KUA H19 H19 H 0 1 N N N 9.252  6.488  -34.679 0.929  -0.466 -0.570 H19 KUA 48 
KUA H20 H20 H 0 1 N N N 6.696  10.888 -37.992 7.353  -2.677 -0.862 H20 KUA 49 
KUA H21 H21 H 0 1 N N N 7.196  12.608 -37.852 8.653  -1.864 0.162  H21 KUA 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 
KUA C29 C28 SING N N 1  
KUA C29 C2  SING N N 2  
KUA C28 C2  SING N N 3  
KUA C6  C5  SING N N 4  
KUA C6  N7  SING N N 5  
KUA C2  C3  SING N N 6  
KUA C2  O1  SING N N 7  
KUA C5  N4  SING N N 8  
KUA N7  C25 SING N N 9  
KUA N7  C8  SING N N 10 
KUA C25 C26 SING N N 11 
KUA C3  N4  SING N N 12 
KUA C3  O27 DOUB N N 13 
KUA N4  C26 SING N N 14 
KUA O24 C8  DOUB N N 15 
KUA C8  C9  SING N N 16 
KUA C10 C9  DOUB Y N 17 
KUA C10 C11 SING Y N 18 
KUA C9  C23 SING Y N 19 
KUA C11 C12 DOUB Y N 20 
KUA C23 C22 DOUB Y N 21 
KUA C12 C22 SING Y N 22 
KUA C12 C13 SING N N 23 
KUA O14 C13 SING Y N 24 
KUA O14 C15 SING Y N 25 
KUA C13 N17 DOUB Y N 26 
KUA C15 C18 DOUB Y N 27 
KUA C15 C16 SING Y N 28 
KUA C18 C19 SING Y N 29 
KUA N17 C16 SING Y N 30 
KUA C16 C21 DOUB Y N 31 
KUA C19 C20 DOUB Y N 32 
KUA C21 C20 SING Y N 33 
KUA C5  H1  SING N N 34 
KUA C5  H2  SING N N 35 
KUA C6  H3  SING N N 36 
KUA C6  H4  SING N N 37 
KUA C10 H5  SING N N 38 
KUA C20 H6  SING N N 39 
KUA C21 H7  SING N N 40 
KUA C22 H8  SING N N 41 
KUA C26 H9  SING N N 42 
KUA C26 H10 SING N N 43 
KUA C28 H11 SING N N 44 
KUA C28 H12 SING N N 45 
KUA O1  H13 SING N N 46 
KUA C11 H14 SING N N 47 
KUA C18 H15 SING N N 48 
KUA C19 H16 SING N N 49 
KUA C23 H17 SING N N 50 
KUA C25 H18 SING N N 51 
KUA C25 H19 SING N N 52 
KUA C29 H20 SING N N 53 
KUA C29 H21 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 
KUA SMILES           ACDLabs              12.01 "C1N(CCN(C1)C(c4ccc(c3nc2c(cccc2)o3)cc4)=O)C(C5(CC5)O)=O"                                                                           
KUA InChI            InChI                1.03  "InChI=1S/C22H21N3O4/c26-20(24-11-13-25(14-12-24)21(27)22(28)9-10-22)16-7-5-15(6-8-16)19-23-17-3-1-2-4-18(17)29-19/h1-8,28H,9-14H2" 
KUA InChIKey         InChI                1.03  FGXGECPNCZCUAJ-UHFFFAOYSA-N                                                                                                         
KUA SMILES_CANONICAL CACTVS               3.385 "OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4"                                                                               
KUA SMILES           CACTVS               3.385 "OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4"                                                                               
KUA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5(CC5)O"                                                                           
KUA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5(CC5)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 
KUA "SYSTEMATIC NAME" ACDLabs              12.01 "{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone" 
KUA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-(1,3-benzoxazol-2-yl)phenyl]-[4-(1-oxidanylcyclopropyl)carbonylpiperazin-1-yl]methanone"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KUA "Create component" 2019-01-15 RCSB 
KUA "Initial release"  2019-02-20 RCSB 
# 
