data_UXA
#

_chem_comp.id                                   UXA
_chem_comp.name                                 "~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H11 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-03
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       205.210
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UXA
_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       5RKU
_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
UXA  C4   C1   C  0  1  Y  N  N  -21.698  12.580  26.548   0.082  -0.130   0.009  C4   UXA   1  
UXA  C5   C2   C  0  1  Y  N  N  -22.762  12.016  25.845  -0.168   1.244   0.000  C5   UXA   2  
UXA  C6   C3   C  0  1  Y  N  N  -24.076  12.074  26.347  -1.464   1.709   0.029  C6   UXA   3  
UXA  C7   C4   C  0  1  Y  N  N  -24.219  12.697  27.590  -2.527   0.816   0.066  C7   UXA   4  
UXA  C8   C5   C  0  1  N  N  N  -24.977  13.566  29.515  -4.464  -0.236  -0.284  C8   UXA   5  
UXA  C10  C6   C  0  1  Y  N  N  -21.860  13.192  27.810  -0.987  -1.030   0.047  C10  UXA   6  
UXA  N    N1   N  0  1  N  N  N  -19.592  13.774  26.352   2.499   0.239  -0.063  N    UXA   7  
UXA  C    C7   C  0  1  N  N  N  -20.356  12.691  25.900   1.470  -0.631  -0.027  C    UXA   8  
UXA  O    O1   O  0  1  N  N  N  -19.962  11.921  25.018   1.685  -1.827  -0.024  O    UXA   9  
UXA  C1   C8   C  0  1  N  N  N  -18.300  14.042  25.826   3.877  -0.257  -0.099  C1   UXA  10  
UXA  C2   C9   C  0  1  N  N  N  -18.261  14.724  24.472   4.941   0.657  -0.709  C2   UXA  11  
UXA  C3   C10  C  0  1  N  N  N  -17.836  15.491  25.706   4.900   0.433   0.805  C3   UXA  12  
UXA  C9   C11  C  0  1  Y  N  N  -23.140  13.239  28.298  -2.284  -0.558   0.075  C9   UXA  13  
UXA  O1   O2   O  0  1  N  N  N  -25.358  12.913  28.299  -3.875   1.020   0.100  O1   UXA  14  
UXA  O2   O3   O  0  1  N  N  N  -23.569  13.791  29.468  -3.483  -1.212   0.113  O2   UXA  15  
UXA  H1   H1   H  0  1  N  N  N  -22.575  11.527  24.900   0.656   1.942  -0.029  H1   UXA  16  
UXA  H2   H2   H  0  1  N  N  N  -24.917  11.664  25.808  -1.655   2.772   0.023  H2   UXA  17  
UXA  H3   H3   H  0  1  N  N  N  -25.506  14.526  29.606  -5.402  -0.398   0.248  H3   UXA  18  
UXA  H4   H4   H  0  1  N  N  N  -21.024  13.599  28.359  -0.798  -2.094   0.054  H4   UXA  19  
UXA  H5   H5   H  0  1  N  N  N  -19.964  14.372  27.061   2.327   1.194  -0.065  H5   UXA  20  
UXA  H6   H6   H  0  1  N  N  N  -17.508  13.302  26.013   3.986  -1.331  -0.255  H6   UXA  21  
UXA  H7   H7   H  0  1  N  N  N  -19.200  14.983  23.961   5.751   0.185  -1.266  H7   UXA  22  
UXA  H8   H8   H  0  1  N  N  N  -17.510  14.423  23.727   4.617   1.628  -1.082  H8   UXA  23  
UXA  H9   H9   H  0  1  N  N  N  -16.777  15.744  25.859   4.548   1.256   1.426  H9   UXA  24  
UXA  H10  H10  H  0  1  N  N  N  -18.467  16.305  26.093   5.682  -0.187   1.243  H10  UXA  25  
UXA  H12  H12  H  0  1  N  N  N  -25.225  12.928  30.376  -4.626  -0.270  -1.362  H12  UXA  26  
#   #
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
UXA  C2   C3   SING  N  N   1  
UXA  C2   C1   SING  N  N   2  
UXA  O    C    DOUB  N  N   3  
UXA  C3   C1   SING  N  N   4  
UXA  C1   N    SING  N  N   5  
UXA  C5   C6   DOUB  Y  N   6  
UXA  C5   C4   SING  Y  N   7  
UXA  C    N    SING  N  N   8  
UXA  C    C4   SING  N  N   9  
UXA  C6   C7   SING  Y  N  10  
UXA  C4   C10  DOUB  Y  N  11  
UXA  C7   C9   DOUB  Y  N  12  
UXA  C7   O1   SING  N  N  13  
UXA  C10  C9   SING  Y  N  14  
UXA  C9   O2   SING  N  N  15  
UXA  O1   C8   SING  N  N  16  
UXA  O2   C8   SING  N  N  17  
UXA  C5   H1   SING  N  N  18  
UXA  C6   H2   SING  N  N  19  
UXA  C8   H3   SING  N  N  20  
UXA  C10  H4   SING  N  N  21  
UXA  N    H5   SING  N  N  22  
UXA  C1   H6   SING  N  N  23  
UXA  C2   H7   SING  N  N  24  
UXA  C2   H8   SING  N  N  25  
UXA  C3   H9   SING  N  N  26  
UXA  C3   H10  SING  N  N  27  
UXA  C8   H12  SING  N  N  28  
#   #
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
UXA  SMILES            ACDLabs               12.01  "c1(cc2c(cc1)OCO2)C(NC3CC3)=O"  
UXA  InChI             InChI                 1.03   "InChI=1S/C11H11NO3/c13-11(12-8-2-3-8)7-1-4-9-10(5-7)15-6-14-9/h1,4-5,8H,2-3,6H2,(H,12,13)"  
UXA  InChIKey          InChI                 1.03   OUGQMSXIPFSZBI-UHFFFAOYSA-N  
UXA  SMILES_CANONICAL  CACTVS                3.385  "O=C(NC1CC1)c2ccc3OCOc3c2"  
UXA  SMILES            CACTVS                3.385  "O=C(NC1CC1)c2ccc3OCOc3c2"  
UXA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C(=O)NC3CC3)OCO2"  
UXA  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2c(cc1C(=O)NC3CC3)OCO2"  
#   #
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
UXA  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide"  
UXA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UXA  "Create component"  2020-06-03  RCSB  
UXA  "Initial release"   2020-06-17  RCSB  
##
