data_USW
#

_chem_comp.id                                   USW
_chem_comp.name                                 "4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H12 Cl N O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-15
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       337.778
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    USW
_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       7NVI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
USW  C02  C1   C   0  1  Y  N  N  13.703  19.329   0.718  -3.357   1.519  -0.047  C02  USW   1  
USW  C03  C2   C   0  1  Y  N  N  13.421  20.637   0.256  -2.192   1.645  -0.781  C03  USW   2  
USW  C04  C3   C   0  1  Y  N  N  14.316  21.286  -0.596  -1.236   0.646  -0.739  C04  USW   3  
USW  C05  C4   C   0  1  Y  N  N  15.509  20.628  -0.966  -1.447  -0.480   0.040  C05  USW   4  
USW  C09  C5   C   0  1  Y  N  N  17.915  22.536   0.192   2.042  -0.524  -0.429  C09  USW   5  
USW  C10  C6   C   0  1  Y  N  N  17.222  22.889   1.356   2.066   0.816  -0.772  C10  USW   6  
USW  C11  C7   C   0  1  Y  N  N  17.848  22.702   2.585   3.072   1.634  -0.303  C11  USW   7  
USW  C12  C8   C   0  1  Y  N  N  19.139  22.167   2.605   4.070   1.105   0.522  C12  USW   8  
USW  C13  C9   C   0  1  Y  N  N  19.824  21.825   1.435   4.039  -0.251   0.864  C13  USW   9  
USW  C14  C10  C   0  1  Y  N  N  19.204  22.007   0.220   3.026  -1.055   0.387  C14  USW  10  
USW  C15  C11  C   0  1  N  N  N  19.919  21.900   3.870   5.148   1.970   1.027  C15  USW  11  
USW  C18  C12  C   0  1  N  N  N  17.345  20.394  -2.496  -0.600  -2.513   1.142  C18  USW  12  
USW  C19  C13  C   0  1  N  N  N  17.945  19.397  -1.534  -2.085  -2.885   1.265  C19  USW  13  
USW  C21  C14  C   0  1  Y  N  N  15.747  19.347  -0.482  -2.618  -0.607   0.783  C21  USW  14  
USW  C22  C15  C   0  1  Y  N  N  14.869  18.666   0.348  -3.569   0.400   0.739  C22  USW  15  
USW  N06  N1   N   0  1  N  N  N  16.467  21.239  -1.835  -0.481  -1.499   0.080  N06  USW  16  
USW  O08  O1   O   0  1  N  N  N  16.083  23.747  -1.312   0.254  -0.942  -2.209  O08  USW  17  
USW  O17  O2   O   0  1  N  N  N  18.134  23.126  -2.426   1.250  -2.888  -0.998  O17  USW  18  
USW  O20  O3   O   0  1  N  N  N  16.952  18.613  -0.866  -2.833  -1.703   1.559  O20  USW  19  
USW  S07  S1   S   0  1  N  N  N  17.128  22.739  -1.398   0.748  -1.559  -1.028  S07  USW  20  
USW  CL1  CL1  CL  0  0  N  N  N  12.573  18.522   1.788  -4.555   2.774  -0.105  CL1  USW  21  
USW  H1   H1   H   0  1  N  N  N  12.512  21.133   0.563  -2.029   2.523  -1.389  H1   USW  22  
USW  H2   H2   H   0  1  N  N  N  14.099  22.277  -0.967  -0.326   0.743  -1.314  H2   USW  23  
USW  H3   H3   H   0  1  N  N  N  16.224  23.297   1.302   1.294   1.223  -1.409  H3   USW  24  
USW  H4   H4   H   0  1  N  N  N  17.346  22.965   3.505   3.089   2.680  -0.572  H4   USW  25  
USW  H5   H5   H   0  1  N  N  N  20.825  21.424   1.484   4.806  -0.666   1.500  H5   USW  26  
USW  H6   H6   H   0  1  N  N  N  19.709  21.744  -0.698   3.000  -2.102   0.650  H6   USW  27  
USW  H7   H7   H   0  1  N  N  N  20.928  21.519   3.819   5.917   1.559   1.663  H7   USW  28  
USW  H10  H10  H   0  1  N  N  N  16.802  19.854  -3.285  -0.242  -2.103   2.087  H10  USW  29  
USW  H11  H11  H   0  1  N  N  N  18.151  20.991  -2.948  -0.018  -3.396   0.877  H11  USW  30  
USW  H12  H12  H   0  1  N  N  N  18.609  18.722  -2.094  -2.433  -3.313   0.325  H12  USW  31  
USW  H13  H13  H   0  1  N  N  N  18.530  19.943  -0.779  -2.215  -3.609   2.069  H13  USW  32  
USW  H14  H14  H   0  1  N  N  N  15.081  17.665   0.692  -4.480   0.307   1.311  H14  USW  33  
USW  O1   O4   O   0  1  N  Y  N  19.310  22.155   5.127   5.172   3.145   0.728  O1   USW  34  
#   #
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
USW  C18  N06  SING  N  N   1  
USW  C18  C19  SING  N  N   2  
USW  O17  S07  DOUB  N  N   3  
USW  N06  S07  SING  N  N   4  
USW  N06  C05  SING  N  N   5  
USW  C19  O20  SING  N  N   6  
USW  S07  O08  DOUB  N  N   7  
USW  S07  C09  SING  N  N   8  
USW  C05  C04  DOUB  Y  N   9  
USW  C05  C21  SING  Y  N  10  
USW  O20  C21  SING  N  N  11  
USW  C04  C03  SING  Y  N  12  
USW  C21  C22  DOUB  Y  N  13  
USW  C09  C14  DOUB  Y  N  14  
USW  C09  C10  SING  Y  N  15  
USW  C14  C13  SING  Y  N  16  
USW  C03  C02  DOUB  Y  N  17  
USW  C22  C02  SING  Y  N  18  
USW  C02  CL1  SING  N  N  19  
USW  C10  C11  DOUB  Y  N  20  
USW  C13  C12  DOUB  Y  N  21  
USW  C11  C12  SING  Y  N  22  
USW  C12  C15  SING  N  N  23  
USW  C03  H1   SING  N  N  24  
USW  C04  H2   SING  N  N  25  
USW  C10  H3   SING  N  N  26  
USW  C11  H4   SING  N  N  27  
USW  C13  H5   SING  N  N  28  
USW  C14  H6   SING  N  N  29  
USW  C15  H7   SING  N  N  30  
USW  C18  H10  SING  N  N  31  
USW  C18  H11  SING  N  N  32  
USW  C19  H12  SING  N  N  33  
USW  C19  H13  SING  N  N  34  
USW  C22  H14  SING  N  N  35  
USW  C15  O1   DOUB  N  N  36  
#   #
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
USW  InChI             InChI                 1.03   "InChI=1S/C15H12ClNO4S/c16-12-3-6-14-15(9-12)21-8-7-17(14)22(19,20)13-4-1-11(10-18)2-5-13/h1-6,9-10H,7-8H2"  
USW  InChIKey          InChI                 1.03   JBIHRNOVJUJFLI-UHFFFAOYSA-N  
USW  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3"  
USW  SMILES            CACTVS                3.385  "Clc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3"  
USW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=O)S(=O)(=O)N2CCOc3c2ccc(c3)Cl"  
USW  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=O)S(=O)(=O)N2CCOc3c2ccc(c3)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          USW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-[(7-chloranyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
USW  "Create component"  2021-03-15  PDBE  
USW  "Initial release"   2021-06-09  RCSB  
##
