data_BQU
#

_chem_comp.id                                   BQU
_chem_comp.name                                 "3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-05
_chem_comp.pdbx_modified_date                   2020-03-20
_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                       354.423
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BQU
_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       6JKA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
BQU  CAB  C1   C  0  1  Y  N  N  -16.982   2.830  -45.436   6.203  -2.486  -1.158  CAB  BQU   1  
BQU  CAV  C2   C  0  1  N  N  N  -19.384  -6.869  -37.618  -4.169  -1.913  -0.485  CAV  BQU   2  
BQU  OAG  O1   O  0  1  N  N  N  -17.987  -0.420  -44.024   3.594  -0.060  -0.418  OAG  BQU   3  
BQU  CAC  C3   C  0  1  Y  N  N  -17.827   1.683  -45.024   5.139  -1.622  -1.332  CAC  BQU   4  
BQU  CAA  C4   C  0  1  Y  N  N  -15.620   2.914  -44.953   6.771  -2.642   0.093  CAA  BQU   5  
BQU  CAD  C5   C  0  1  Y  N  N  -17.255   0.724  -44.253   4.641  -0.911  -0.250  CAD  BQU   6  
BQU  CAE  C6   C  0  1  Y  N  N  -15.962   0.840  -43.713   5.212  -1.070   1.005  CAE  BQU   7  
BQU  CAF  C7   C  0  1  Y  N  N  -15.109   1.986  -44.008   6.276  -1.936   1.173  CAF  BQU   8  
BQU  CAH  C8   C  0  1  N  N  N  -17.804  -1.607  -44.860   3.133   0.638   0.741  CAH  BQU   9  
BQU  CAI  C9   C  0  1  Y  N  N  -18.525  -2.829  -44.166   1.977   1.528   0.364  CAI  BQU  10  
BQU  CAK  C10  C  0  1  Y  N  N  -19.294  -4.966  -43.285   0.375   3.269  -0.322  CAK  BQU  11  
BQU  CAL  C11  C  0  1  Y  N  N  -19.610  -3.890  -42.504  -0.156   2.079   0.024  CAL  BQU  12  
BQU  CAN  C12  C  0  1  Y  N  N  -20.076  -4.021  -41.138  -1.615   1.809   0.001  CAN  BQU  13  
BQU  CAO  C13  C  0  1  Y  N  N  -20.554  -2.927  -40.452  -2.503   2.807  -0.398  CAO  BQU  14  
BQU  CAP  C14  C  0  1  Y  N  N  -21.088  -3.218  -39.189  -3.859   2.553  -0.419  CAP  BQU  15  
BQU  CAQ  C15  C  0  1  Y  N  N  -21.018  -4.473  -38.620  -4.339   1.304  -0.044  CAQ  BQU  16  
BQU  CAR  C16  C  0  1  Y  N  N  -20.575  -5.581  -39.344  -3.455   0.308   0.354  CAR  BQU  17  
BQU  CAS  C17  C  0  1  Y  N  N  -20.155  -5.343  -40.617  -2.099   0.556   0.371  CAS  BQU  18  
BQU  CAU  C18  C  0  1  N  N  N  -20.452  -6.904  -38.766  -3.979  -1.045   0.760  CAU  BQU  19  
BQU  CAW  C19  C  0  1  N  N  N  -18.100  -6.247  -37.953  -4.693  -3.267  -0.078  CAW  BQU  20  
BQU  NAM  N1   N  0  1  Y  N  N  -19.229  -2.731  -43.017   0.739   1.173   0.387  NAM  BQU  21  
BQU  NAT  N2   N  0  1  N  N  N  -21.390  -4.483  -37.294  -5.713   1.050  -0.066  NAT  BQU  22  
BQU  OAX  O2   O  0  1  N  N  N  -17.776  -5.290  -37.280  -4.936  -4.200  -1.012  OAX  BQU  23  
BQU  OAY  O3   O  0  1  N  N  N  -17.471  -6.595  -38.935  -4.894  -3.511   1.088  OAY  BQU  24  
BQU  SAJ  S1   S  0  1  Y  N  N  -18.450  -4.498  -44.723   2.124   3.152  -0.147  SAJ  BQU  25  
BQU  H1   H1   H  0  1  N  N  N  -17.378   3.594  -46.089   6.589  -3.042  -2.000  H1   BQU  26  
BQU  H2   H2   H  0  1  N  N  N  -19.817  -6.313  -36.773  -4.881  -1.435  -1.157  H2   BQU  27  
BQU  H3   H3   H  0  1  N  N  N  -19.185  -7.907  -37.312  -3.212  -2.032  -0.994  H3   BQU  28  
BQU  H4   H4   H  0  1  N  N  N  -18.861   1.613  -45.327   4.696  -1.499  -2.309  H4   BQU  29  
BQU  H5   H5   H  0  1  N  N  N  -14.978   3.701  -45.320   7.603  -3.318   0.226  H5   BQU  30  
BQU  H6   H6   H  0  1  N  N  N  -15.591   0.061  -43.063   4.826  -0.518   1.849  H6   BQU  31  
BQU  H7   H7   H  0  1  N  N  N  -14.147   2.120  -43.536   6.721  -2.060   2.149  H7   BQU  32  
BQU  H8   H8   H  0  1  N  N  N  -16.731  -1.823  -44.968   2.809  -0.081   1.493  H8   BQU  33  
BQU  H9   H9   H  0  1  N  N  N  -18.244  -1.432  -45.853   3.943   1.245   1.145  H9   BQU  34  
BQU  H10  H10  H  0  1  N  N  N  -19.541  -5.987  -43.035  -0.175   4.140  -0.647  H10  BQU  35  
BQU  H11  H11  H  0  1  N  N  N  -20.520  -1.925  -40.855  -2.131   3.778  -0.689  H11  BQU  36  
BQU  H12  H12  H  0  1  N  N  N  -21.575  -2.427  -38.638  -4.547   3.326  -0.728  H12  BQU  37  
BQU  H13  H13  H  0  1  N  N  N  -19.876  -6.176  -41.245  -1.412  -0.220   0.677  H13  BQU  38  
BQU  H14  H14  H  0  1  N  N  N  -21.423  -7.218  -38.355  -4.936  -0.926   1.269  H14  BQU  39  
BQU  H15  H15  H  0  1  N  N  N  -20.135  -7.616  -39.542  -3.267  -1.523   1.432  H15  BQU  40  
BQU  H16  H16  H  0  1  N  N  N  -21.666  -3.562  -37.018  -6.330   1.745  -0.343  H16  BQU  41  
BQU  H17  H17  H  0  1  N  N  N  -22.156  -5.113  -37.168  -6.049   0.179   0.196  H17  BQU  42  
BQU  H18  H18  H  0  1  N  N  N  -16.992  -4.896  -37.645  -5.271  -5.053  -0.702  H18  BQU  43  
#   #
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
BQU  CAB  CAC  DOUB  Y  N   1  
BQU  CAB  CAA  SING  Y  N   2  
BQU  CAC  CAD  SING  Y  N   3  
BQU  CAA  CAF  DOUB  Y  N   4  
BQU  CAH  CAI  SING  N  N   5  
BQU  CAH  OAG  SING  N  N   6  
BQU  SAJ  CAI  SING  Y  N   7  
BQU  SAJ  CAK  SING  Y  N   8  
BQU  CAD  OAG  SING  N  N   9  
BQU  CAD  CAE  DOUB  Y  N  10  
BQU  CAI  NAM  DOUB  Y  N  11  
BQU  CAF  CAE  SING  Y  N  12  
BQU  CAK  CAL  DOUB  Y  N  13  
BQU  NAM  CAL  SING  Y  N  14  
BQU  CAL  CAN  SING  N  N  15  
BQU  CAN  CAS  DOUB  Y  N  16  
BQU  CAN  CAO  SING  Y  N  17  
BQU  CAS  CAR  SING  Y  N  18  
BQU  CAO  CAP  DOUB  Y  N  19  
BQU  CAR  CAU  SING  N  N  20  
BQU  CAR  CAQ  DOUB  Y  N  21  
BQU  CAP  CAQ  SING  Y  N  22  
BQU  OAY  CAW  DOUB  N  N  23  
BQU  CAU  CAV  SING  N  N  24  
BQU  CAQ  NAT  SING  N  N  25  
BQU  CAW  CAV  SING  N  N  26  
BQU  CAW  OAX  SING  N  N  27  
BQU  CAB  H1   SING  N  N  28  
BQU  CAV  H2   SING  N  N  29  
BQU  CAV  H3   SING  N  N  30  
BQU  CAC  H4   SING  N  N  31  
BQU  CAA  H5   SING  N  N  32  
BQU  CAE  H6   SING  N  N  33  
BQU  CAF  H7   SING  N  N  34  
BQU  CAH  H8   SING  N  N  35  
BQU  CAH  H9   SING  N  N  36  
BQU  CAK  H10  SING  N  N  37  
BQU  CAO  H11  SING  N  N  38  
BQU  CAP  H12  SING  N  N  39  
BQU  CAS  H13  SING  N  N  40  
BQU  CAU  H14  SING  N  N  41  
BQU  CAU  H15  SING  N  N  42  
BQU  NAT  H16  SING  N  N  43  
BQU  NAT  H17  SING  N  N  44  
BQU  OAX  H18  SING  N  N  45  
#   #
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
BQU  InChI             InChI                 1.03   "InChI=1S/C19H18N2O3S/c20-16-8-6-14(10-13(16)7-9-19(22)23)17-12-25-18(21-17)11-24-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,20H2,(H,22,23)"  
BQU  InChIKey          InChI                 1.03   RXPAQUQGUPYCSG-UHFFFAOYSA-N  
BQU  SMILES_CANONICAL  CACTVS                3.385  "Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2"  
BQU  SMILES            CACTVS                3.385  "Nc1ccc(cc1CCC(O)=O)c2csc(COc3ccccc3)n2"  
BQU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O)N"  
BQU  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)OCc2nc(cs2)c3ccc(c(c3)CCC(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          BQU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-[2-azanyl-5-[2-(phenoxymethyl)-1,3-thiazol-4-yl]phenyl]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
BQU  "Create component"  2019-03-05  PDBJ  
BQU  "Initial release"   2020-03-25  RCSB  
##
