data_UKE
#

_chem_comp.id                                   UKE
_chem_comp.name                                 "5-methoxy-1,3-benzoxazole-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H7 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-Methoxybenzo[d]oxazole-2-carboxylic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-26
_chem_comp.pdbx_modified_date                   2021-06-25
_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                       193.156
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UKE
_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       7NPH
_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
UKE  C10  C1  C  0  1  Y  N  N  18.352  6.796  67.046   1.941   0.065   0.002  C10  UKE   1  
UKE  C01  C2  C  0  1  N  N  N  23.951  4.849  65.458  -4.911   0.005   0.004  C01  UKE   2  
UKE  C03  C3  C  0  1  Y  N  N  22.493  5.120  67.209  -2.556   0.332  -0.001  C03  UKE   3  
UKE  C04  C4  C  0  1  Y  N  N  21.536  5.499  66.283  -1.436   1.138  -0.005  C04  UKE   4  
UKE  C05  C5  C  0  1  Y  N  N  20.303  5.994  66.696  -0.163   0.555  -0.005  C05  UKE   5  
UKE  C06  C6  C  0  1  Y  N  N  20.079  6.103  68.036  -0.040  -0.847  -0.001  C06  UKE   6  
UKE  C07  C7  C  0  1  Y  N  N  21.040  5.726  68.968  -1.178  -1.640   0.002  C07  UKE   7  
UKE  C08  C8  C  0  1  Y  N  N  22.252  5.233  68.557  -2.426  -1.055   0.002  C08  UKE   8  
UKE  C12  C9  C  0  1  N  N  N  16.984  7.364  66.909   3.412   0.214   0.002  C12  UKE   9  
UKE  N11  N1  N  0  1  Y  N  N  19.159  6.445  66.086   1.088   1.055   0.000  N11  UKE  10  
UKE  O02  O1  O  0  1  N  N  N  23.709  4.631  66.808  -3.793   0.895  -0.001  O02  UKE  11  
UKE  O09  O2  O  0  1  Y  N  N  18.887  6.596  68.178   1.284  -1.111  -0.003  O09  UKE  12  
UKE  O13  O3  O  0  1  N  N  N  16.270  7.662  67.871   4.200  -0.879  -0.002  O13  UKE  13  
UKE  O14  O4  O  0  1  N  N  N  16.607  7.564  65.783   3.910   1.322   0.006  O14  UKE  14  
UKE  H1   H1  H  0  1  N  N  N  24.936  4.439  65.191  -4.877  -0.626  -0.885  H1   UKE  15  
UKE  H2   H2  H  0  1  N  N  N  23.172  4.352  64.861  -4.873  -0.621   0.895  H2   UKE  16  
UKE  H3   H3  H  0  1  N  N  N  23.936  5.930  65.253  -5.835   0.582   0.004  H3   UKE  17  
UKE  H4   H4  H  0  1  N  N  N  21.749  5.409  65.228  -1.540   2.213  -0.008  H4   UKE  18  
UKE  H5   H5  H  0  1  N  N  N  20.830  5.822  70.023  -1.086  -2.716   0.005  H5   UKE  19  
UKE  H6   H6  H  0  1  N  N  N  23.001  4.940  69.278  -3.309  -1.676   0.005  H6   UKE  20  
UKE  H7   H7  H  0  1  N  N  N  15.456  8.038  67.557   5.155  -0.732  -0.002  H7   UKE  21  
#   #
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
UKE  C01  O02  SING  N  N   1  
UKE  O14  C12  DOUB  N  N   2  
UKE  N11  C05  SING  Y  N   3  
UKE  N11  C10  DOUB  Y  N   4  
UKE  C04  C05  DOUB  Y  N   5  
UKE  C04  C03  SING  Y  N   6  
UKE  C05  C06  SING  Y  N   7  
UKE  O02  C03  SING  N  N   8  
UKE  C12  C10  SING  N  N   9  
UKE  C12  O13  SING  N  N  10  
UKE  C10  O09  SING  Y  N  11  
UKE  C03  C08  DOUB  Y  N  12  
UKE  C06  O09  SING  Y  N  13  
UKE  C06  C07  DOUB  Y  N  14  
UKE  C08  C07  SING  Y  N  15  
UKE  C01  H1   SING  N  N  16  
UKE  C01  H2   SING  N  N  17  
UKE  C01  H3   SING  N  N  18  
UKE  C04  H4   SING  N  N  19  
UKE  C07  H5   SING  N  N  20  
UKE  C08  H6   SING  N  N  21  
UKE  O13  H7   SING  N  N  22  
#   #
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
UKE  InChI             InChI                 1.03   "InChI=1S/C9H7NO4/c1-13-5-2-3-7-6(4-5)10-8(14-7)9(11)12/h2-4H,1H3,(H,11,12)"  
UKE  InChIKey          InChI                 1.03   SNQUKJWKYRHONV-UHFFFAOYSA-N  
UKE  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2oc(nc2c1)C(O)=O"  
UKE  SMILES            CACTVS                3.385  "COc1ccc2oc(nc2c1)C(O)=O"  
UKE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1ccc2c(c1)nc(o2)C(=O)O"  
UKE  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1ccc2c(c1)nc(o2)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          UKE
_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       "5-methoxy-1,3-benzoxazole-2-carboxylic acid"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  UKE  "5-Methoxybenzo[d]oxazole-2-carboxylic acid"  PUBCHEM  ?  
2  UKE  53408299                                      PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UKE  "Create component"  2021-02-26  PDBE  
UKE  "Initial release"   2021-06-30  RCSB  
##
