data_1WU
#

_chem_comp.id                                   1WU
_chem_comp.name                                 "6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H13 B F N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-07-12
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       273.067
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    1WU
_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       4L6Q
_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
1WU  F7   F7   F  0  1  N  N  N  -3.012  -36.184  -41.732   2.888  -2.262  -1.428  F7   1WU   1  
1WU  C3   C3   C  0  1  Y  N  N  -4.046  -36.052  -42.571   2.746  -1.174  -0.639  C3   1WU   2  
1WU  C5   C5   C  0  1  Y  N  N  -4.484  -37.113  -43.353   3.852  -0.421  -0.292  C5   1WU   3  
1WU  C6   C6   C  0  1  Y  N  N  -5.575  -36.950  -44.224   3.706   0.692   0.516  C6   1WU   4  
1WU  C8   C8   C  0  1  N  N  N  -6.102  -38.162  -45.138   4.913   1.512   0.892  C8   1WU   5  
1WU  N9   N9   N  0  1  N  N  N  -5.030  -38.703  -46.063   5.119   2.568  -0.108  N9   1WU   6  
1WU  C4   C4   C  0  1  Y  N  N  -6.190  -35.679  -44.268   2.455   1.054   0.978  C4   1WU   7  
1WU  C2   C2   C  0  1  Y  N  N  -5.725  -34.611  -43.473   1.345   0.305   0.635  C2   1WU   8  
1WU  C1   C1   C  0  1  Y  N  N  -4.650  -34.822  -42.616   1.487  -0.808  -0.180  C1   1WU   9  
1WU  O10  O10  O  0  1  N  N  N  -4.106  -33.871  -41.795   0.397  -1.546  -0.519  O10  1WU  10  
1WU  C15  C15  C  0  1  Y  N  N  -4.797  -32.911  -41.063  -0.814  -1.150  -0.047  C15  1WU  11  
1WU  C13  C13  C  0  1  Y  N  N  -4.223  -31.634  -40.981  -1.590  -0.267  -0.783  C13  1WU  12  
1WU  C16  C16  C  0  1  Y  N  N  -6.019  -33.149  -40.387  -1.278  -1.633   1.169  C16  1WU  13  
1WU  C14  C14  C  0  1  Y  N  N  -6.642  -32.110  -39.654  -2.510  -1.234   1.655  C14  1WU  14  
1WU  C12  C12  C  0  1  Y  N  N  -6.036  -30.866  -39.603  -3.287  -0.351   0.932  C12  1WU  15  
1WU  C18  C18  C  0  1  N  N  N  -6.501  -29.603  -38.906  -4.641   0.255   1.191  C18  1WU  16  
1WU  O19  O19  O  0  1  N  N  N  -5.556  -28.566  -39.203  -4.989   1.115   0.108  O19  1WU  17  
1WU  B17  B17  B  0  1  N  N  N  -4.451  -29.167  -40.028  -3.934   1.102  -0.844  B17  1WU  18  
1WU  C11  C11  C  0  1  Y  N  N  -4.870  -30.657  -40.251  -2.828   0.133  -0.293  C11  1WU  19  
1WU  O20  O20  O  0  1  N  N  N  -3.220  -28.507  -40.553  -3.890   1.826  -2.065  O20  1WU  20  
1WU  H1   H1   H  0  1  N  N  N  -3.984  -38.068  -43.291   4.831  -0.702  -0.652  H1   1WU  21  
1WU  H2   H2   H  0  1  N  N  N  -6.945  -37.803  -45.747   4.754   1.964   1.871  H2   1WU  22  
1WU  H3   H3   H  0  1  N  N  N  -6.444  -38.976  -44.481   5.793   0.869   0.928  H3   1WU  23  
1WU  H4   H4   H  0  1  N  N  N  -5.406  -39.452  -46.608   4.293   3.139  -0.206  H4   1WU  24  
1WU  H5   H5   H  0  1  N  N  N  -4.716  -37.974  -46.671   5.923   3.132   0.123  H5   1WU  25  
1WU  H7   H7   H  0  1  N  N  N  -7.034  -35.522  -44.924   2.344   1.924   1.609  H7   1WU  26  
1WU  H8   H8   H  0  1  N  N  N  -6.198  -33.642  -43.529   0.368   0.589   0.997  H8   1WU  27  
1WU  H9   H9   H  0  1  N  N  N  -3.290  -31.418  -41.481  -1.235   0.108  -1.731  H9   1WU  28  
1WU  H10  H10  H  0  1  N  N  N  -6.477  -34.126  -40.431  -0.674  -2.323   1.739  H10  1WU  29  
1WU  H11  H11  H  0  1  N  N  N  -7.577  -32.285  -39.142  -2.865  -1.613   2.602  H11  1WU  30  
1WU  H12  H12  H  0  1  N  N  N  -7.498  -29.318  -39.274  -5.384  -0.538   1.280  H12  1WU  31  
1WU  H13  H13  H  0  1  N  N  N  -3.211  -27.595  -40.288  -4.673   2.369  -2.229  H13  1WU  32  
1WU  H6   H6   H  0  1  N  N  N  -6.545  -29.770  -37.820  -4.610   0.830   2.117  H6   1WU  33  
#   #
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
1WU  N9   C8   SING  N  N   1  
1WU  C8   C6   SING  N  N   2  
1WU  C4   C6   DOUB  Y  N   3  
1WU  C4   C2   SING  Y  N   4  
1WU  C6   C5   SING  Y  N   5  
1WU  C2   C1   DOUB  Y  N   6  
1WU  C5   C3   DOUB  Y  N   7  
1WU  C1   C3   SING  Y  N   8  
1WU  C1   O10  SING  N  N   9  
1WU  C3   F7   SING  N  N  10  
1WU  O10  C15  SING  N  N  11  
1WU  C15  C13  DOUB  Y  N  12  
1WU  C15  C16  SING  Y  N  13  
1WU  C13  C11  SING  Y  N  14  
1WU  O20  B17  SING  N  N  15  
1WU  C16  C14  DOUB  Y  N  16  
1WU  C11  B17  SING  N  N  17  
1WU  C11  C12  DOUB  Y  N  18  
1WU  B17  O19  SING  N  N  19  
1WU  C14  C12  SING  Y  N  20  
1WU  C12  C18  SING  N  N  21  
1WU  O19  C18  SING  N  N  22  
1WU  C5   H1   SING  N  N  23  
1WU  C8   H2   SING  N  N  24  
1WU  C8   H3   SING  N  N  25  
1WU  N9   H4   SING  N  N  26  
1WU  N9   H5   SING  N  N  27  
1WU  C4   H7   SING  N  N  28  
1WU  C2   H8   SING  N  N  29  
1WU  C13  H9   SING  N  N  30  
1WU  C16  H10  SING  N  N  31  
1WU  C14  H11  SING  N  N  32  
1WU  C18  H12  SING  N  N  33  
1WU  O20  H13  SING  N  N  34  
1WU  C18  H6   SING  N  N  35  
#   #
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
1WU  SMILES            ACDLabs               12.01  "Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN"  
1WU  InChI             InChI                 1.03   "InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2"  
1WU  InChIKey          InChI                 1.03   TUWUQFIFQVYZSK-UHFFFAOYSA-N  
1WU  SMILES_CANONICAL  CACTVS                3.385  "NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1"  
1WU  SMILES            CACTVS                3.385  "NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1"  
1WU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O"  
1WU  SMILES            "OpenEye OEToolkits"  1.7.6  "B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)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
1WU  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol"  
1WU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "[3-fluoranyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
1WU  "Create component"  2013-07-12  RCSB  
1WU  "Initial release"   2013-10-02  RCSB  
1WU  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     1WU
_pdbx_chem_comp_synonyms.name        "6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
