data_HXO
#

_chem_comp.id                                   HXO
_chem_comp.name                                 "(2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H20 N4 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-22
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       372.397
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HXO
_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       7E65
_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
HXO  C4   C1   C  0  1  N  N  N   2.370  -12.234   9.293   2.382  -0.783  -0.172  C4   HXO   1  
HXO  C5   C2   C  0  1  N  N  R   3.979  -10.463   9.987   4.629   0.082   0.208  C5   HXO   2  
HXO  C6   C3   C  0  1  N  N  N  -2.435  -13.673   8.727  -0.184  -4.200  -0.987  C6   HXO   3  
HXO  C11  C4   C  0  1  N  N  N   3.032   -9.500  10.694   4.886  -0.150   1.699  C11  HXO   4  
HXO  C12  C5   C  0  1  N  N  N   5.174   -9.700   9.402   5.383   1.305  -0.247  C12  HXO   5  
HXO  N1   N1   N  0  1  N  N  N   0.066  -12.910   8.799   0.338  -1.782  -1.014  N1   HXO   6  
HXO  N2   N2   N  0  1  N  N  N   3.146  -11.043   8.968   3.194   0.282  -0.014  N2   HXO   7  
HXO  C3   C6   C  0  1  N  N  N  -1.012  -13.667   8.168   0.403  -2.960  -0.362  C3   HXO   8  
HXO  C1   C7   C  0  1  N  N  N   1.518  -12.107   6.942   0.213  -0.300   0.927  C1   HXO   9  
HXO  C2   C8   C  0  1  N  N  S   1.438  -12.889   8.264   0.908  -0.577  -0.407  C2   HXO  10  
HXO  O2   O1   O  0  1  N  N  N  -0.797  -14.286   7.194   0.933  -3.022   0.727  O2   HXO  11  
HXO  O3   O2   O  0  1  N  N  N   2.461  -12.701  10.381   2.839  -1.905  -0.130  O3   HXO  12  
HXO  N4   N3   N  0  1  N  N  N   6.250   -9.297  10.301   6.725   1.348  -0.138  N4   HXO  13  
HXO  O8   O3   O  0  1  N  N  N   5.228   -9.433   8.247   4.781   2.250  -0.712  O8   HXO  14  
HXO  O9   O4   O  0  1  N  N  N   7.349   -8.579   9.823   7.434   2.497  -0.566  O9   HXO  15  
HXO  S12  S1   S  0  1  N  N  N  -3.496   -8.824   5.869  -5.594   1.007  -0.063  S12  HXO  16  
HXO  C21  C9   C  0  1  Y  N  N  -0.666  -11.661   5.955  -2.180  -0.984   0.662  C21  HXO  17  
HXO  N21  N4   N  0  1  N  N  N  -3.231   -7.711   4.613  -5.842   0.931  -1.699  N21  HXO  18  
HXO  O21  O5   O  0  1  N  N  N  -4.222   -8.086   7.161  -5.767   2.368   0.306  O21  HXO  19  
HXO  C23  C10  C  0  1  Y  N  N   0.337  -11.157   6.757  -1.238   0.027   0.679  C23  HXO  20  
HXO  O24  O6   O  0  1  N  N  N  -4.506  -10.012   5.312  -6.347  -0.055   0.507  O24  HXO  21  
HXO  C31  C11  C  0  1  Y  N  N   0.223   -9.886   7.346  -1.625   1.337   0.470  C31  HXO  22  
HXO  C41  C12  C  0  1  Y  N  N  -0.928   -9.133   7.102  -2.955   1.636   0.243  C41  HXO  23  
HXO  C51  C13  C  0  1  Y  N  N  -1.936   -9.662   6.287  -3.898   0.626   0.226  C51  HXO  24  
HXO  C61  C14  C  0  1  Y  N  N  -1.793  -10.921   5.725  -3.510  -0.686   0.429  C61  HXO  25  
HXO  H1   H1   H  0  1  N  N  N   4.334  -11.227  10.694   4.967  -0.785  -0.358  H1   HXO  26  
HXO  H2   H2   H  0  1  N  N  N  -3.078  -14.297   8.088   0.311  -4.398  -1.937  H2   HXO  27  
HXO  H3   H3   H  0  1  N  N  N  -2.426  -14.082   9.748  -0.038  -5.048  -0.317  H3   HXO  28  
HXO  H4   H4   H  0  1  N  N  N  -2.825  -12.645   8.747  -1.250  -4.051  -1.157  H4   HXO  29  
HXO  H5   H5   H  0  1  N  N  N   3.568   -8.989  11.508   4.341  -1.035   2.028  H5   HXO  30  
HXO  H6   H6   H  0  1  N  N  N   2.662   -8.755   9.974   5.953  -0.299   1.864  H6   HXO  31  
HXO  H7   H7   H  0  1  N  N  N   2.182  -10.061  11.110   4.548   0.717   2.265  H7   HXO  32  
HXO  H8   H8   H  0  1  N  N  N  -0.135  -12.386   9.626  -0.086  -1.733  -1.885  H8   HXO  33  
HXO  H9   H9   H  0  1  N  N  N   3.100  -10.638   8.055   2.829   1.180  -0.048  H9   HXO  34  
HXO  H10  H10  H  0  1  N  N  N   1.529  -12.824   6.108   0.283  -1.182   1.564  H10  HXO  35  
HXO  H11  H11  H  0  1  N  N  N   2.448  -11.520   6.934   0.696   0.544   1.420  H11  HXO  36  
HXO  H12  H12  H  0  1  N  N  N   1.779  -13.919   8.085   0.762   0.271  -1.076  H12  HXO  37  
HXO  H13  H13  H  0  1  N  N  N   6.200   -9.537  11.270   7.206   0.592   0.234  H13  HXO  38  
HXO  H14  H14  H  0  1  N  N  N   7.252   -8.435   8.889   8.391   2.435  -0.448  H14  HXO  39  
HXO  H15  H15  H  0  1  N  N  N  -0.561  -12.639   5.509  -1.878  -2.008   0.826  H15  HXO  40  
HXO  H16  H16  H  0  1  N  N  N  -2.622   -6.985   4.933  -6.711   0.677  -2.046  H16  HXO  41  
HXO  H17  H17  H  0  1  N  N  N  -2.811   -8.180   3.836  -5.118   1.141  -2.309  H17  HXO  42  
HXO  H18  H18  H  0  1  N  N  N   1.011   -9.499   7.975  -0.889   2.127   0.483  H18  HXO  43  
HXO  H19  H19  H  0  1  N  N  N  -1.039   -8.151   7.538  -3.258   2.660   0.079  H19  HXO  44  
HXO  H20  H20  H  0  1  N  N  N  -2.578  -11.321   5.100  -4.246  -1.475   0.415  H20  HXO  45  
#   #
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
HXO  N21  S12  SING  N  N   1  
HXO  O24  S12  DOUB  N  N   2  
HXO  C61  C21  DOUB  Y  N   3  
HXO  C61  C51  SING  Y  N   4  
HXO  S12  C51  SING  N  N   5  
HXO  S12  O21  DOUB  N  N   6  
HXO  C21  C23  SING  Y  N   7  
HXO  C51  C41  DOUB  Y  N   8  
HXO  C23  C1   SING  N  N   9  
HXO  C23  C31  DOUB  Y  N  10  
HXO  C1   C2   SING  N  N  11  
HXO  C41  C31  SING  Y  N  12  
HXO  O2   C3   DOUB  N  N  13  
HXO  C3   C6   SING  N  N  14  
HXO  C3   N1   SING  N  N  15  
HXO  O8   C12  DOUB  N  N  16  
HXO  C2   N1   SING  N  N  17  
HXO  C2   C4   SING  N  N  18  
HXO  N2   C4   SING  N  N  19  
HXO  N2   C5   SING  N  N  20  
HXO  C4   O3   DOUB  N  N  21  
HXO  C12  C5   SING  N  N  22  
HXO  C12  N4   SING  N  N  23  
HXO  O9   N4   SING  N  N  24  
HXO  C5   C11  SING  N  N  25  
HXO  C5   H1   SING  N  N  26  
HXO  C6   H2   SING  N  N  27  
HXO  C6   H3   SING  N  N  28  
HXO  C6   H4   SING  N  N  29  
HXO  C11  H5   SING  N  N  30  
HXO  C11  H6   SING  N  N  31  
HXO  C11  H7   SING  N  N  32  
HXO  N1   H8   SING  N  N  33  
HXO  N2   H9   SING  N  N  34  
HXO  C1   H10  SING  N  N  35  
HXO  C1   H11  SING  N  N  36  
HXO  C2   H12  SING  N  N  37  
HXO  N4   H13  SING  N  N  38  
HXO  O9   H14  SING  N  N  39  
HXO  C21  H15  SING  N  N  40  
HXO  N21  H16  SING  N  N  41  
HXO  N21  H17  SING  N  N  42  
HXO  C31  H18  SING  N  N  43  
HXO  C41  H19  SING  N  N  44  
HXO  C61  H20  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
HXO  InChI             InChI                 1.03   "InChI=1S/C14H20N4O6S/c1-8(13(20)18-22)16-14(21)12(17-9(2)19)7-10-3-5-11(6-4-10)25(15,23)24/h3-6,8,12,22H,7H2,1-2H3,(H,16,21)(H,17,19)(H,18,20)(H2,15,23,24)/t8-,12+/m1/s1"  
HXO  InChIKey          InChI                 1.03   XXSSAAVFRHGJCH-PELKAZGASA-N  
HXO  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO"  
HXO  SMILES            CACTVS                3.385  "C[CH](NC(=O)[CH](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO"  
HXO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](C(=O)NO)NC(=O)[C@H](Cc1ccc(cc1)S(=O)(=O)N)NC(=O)C"  
HXO  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)NO)NC(=O)C(Cc1ccc(cc1)S(=O)(=O)N)NC(=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          HXO
_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       "(2~{S})-2-acetamido-~{N}-[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HXO  "Create component"  2021-02-22  PDBJ  
HXO  "Initial release"   2022-02-23  RCSB  
##
