data_E0Q
#

_chem_comp.id                                   E0Q
_chem_comp.name                                 "2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H12 Cl N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-08
_chem_comp.pdbx_modified_date                   2019-08-16
_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                       269.681
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E0Q
_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       6FP1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
E0Q  C15   C1   C   0  1  N  N  N  28.202  10.435  85.092  -2.402   1.262  -0.536  C15   E0Q   1  
E0Q  C17   C2   C   0  1  N  N  N  27.721   9.711  83.821  -1.892   2.670  -0.361  C17   E0Q   2  
E0Q  C01   C3   C   0  1  N  N  N  26.014   4.195  85.618   3.920   1.311   0.642  C01   E0Q   3  
E0Q  C02   C4   C   0  1  Y  N  N  26.482   5.637  85.804   2.471   1.021   0.347  C02   E0Q   4  
E0Q  C03   C5   C   0  1  Y  N  N  27.078   6.376  84.764   1.513   1.992   0.578  C03   E0Q   5  
E0Q  C04   C6   C   0  1  Y  N  N  27.526   7.702  84.944   0.183   1.725   0.307  C04   E0Q   6  
E0Q  C05   C7   C   0  1  Y  N  N  27.363   8.393  86.178  -0.188   0.480  -0.199  C05   E0Q   7  
E0Q  C06   C8   C   0  1  Y  N  N  26.773   7.659  87.258   0.775  -0.488  -0.429  C06   E0Q   8  
E0Q  C07   C9   C   0  1  N  N  N  26.554   8.264  88.637   0.377  -1.834  -0.976  C07   E0Q   9  
E0Q  C08   C10  C   0  1  Y  N  N  26.362   6.342  87.024   2.104  -0.215  -0.155  C08   E0Q  10  
E0Q  C11   C11  C   0  1  N  N  N  28.497  10.236  87.459  -2.011  -1.148  -0.672  C11   E0Q  11  
E0Q  C12   C12  C   0  1  N  N  N  27.943  11.463  88.052  -2.008  -1.881   0.645  C12   E0Q  12  
E0Q  N10   N1   N   0  1  N  N  N  27.930   9.704  86.230  -1.540   0.224  -0.468  N10   E0Q  13  
E0Q  O13   O1   O   0  1  N  N  N  26.934  12.033  87.776  -1.650  -1.315   1.651  O13   E0Q  14  
E0Q  O14   O2   O   0  1  N  N  N  28.742  11.918  89.069  -2.404  -3.162   0.701  O14   E0Q  15  
E0Q  O16   O3   O   0  1  N  N  N  28.771  11.493  85.086  -3.582   1.061  -0.732  O16   E0Q  16  
E0Q  O18   O4   O   0  1  N  N  N  28.072   8.363  83.891  -0.772   2.669   0.527  O18   E0Q  17  
E0Q  CL9   CL1  CL  0  0  N  N  N  25.619   5.482  88.395   3.314  -1.426  -0.443  CL09  E0Q  18  
E0Q  H172  H1   H   0  0  N  N  N  28.193  10.167  82.939  -1.587   3.068  -1.329  H172  E0Q  19  
E0Q  H171  H2   H   0  0  N  N  N  26.628   9.801  83.740  -2.684   3.293   0.053  H171  E0Q  20  
E0Q  H013  H3   H   0  0  N  N  N  26.836   3.507  85.864   4.394   1.733  -0.244  H013  E0Q  21  
E0Q  H012  H4   H   0  0  N  N  N  25.160   3.998  86.283   3.988   2.024   1.464  H012  E0Q  22  
E0Q  H011  H5   H   0  0  N  N  N  25.708   4.041  84.573   4.427   0.387   0.919  H011  E0Q  23  
E0Q  H031  H6   H   0  0  N  N  N  27.196   5.912  83.796   1.803   2.955   0.971  H031  E0Q  24  
E0Q  H072  H7   H   0  0  N  N  N  25.566   8.745  88.674   0.008  -1.718  -1.995  H072  E0Q  25  
E0Q  H071  H8   H   0  0  N  N  N  26.604   7.471  89.397   1.243  -2.497  -0.977  H071  E0Q  26  
E0Q  H073  H9   H   0  0  N  N  N  27.334   9.013  88.837  -0.407  -2.263  -0.352  H073  E0Q  27  
E0Q  H111  H10  H   0  0  N  N  N  28.406   9.446  88.219  -1.350  -1.659  -1.372  H111  E0Q  28  
E0Q  H112  H11  H   0  0  N  N  N  29.561  10.432  87.260  -3.023  -1.129  -1.074  H112  E0Q  29  
E0Q  H1    H12  H   0  1  N  N  N  28.354  12.695  89.454  -2.385  -3.590   1.568  H1    E0Q  30  
#   #
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
E0Q  C17  O18   SING  N  N   1  
E0Q  C17  C15   SING  N  N   2  
E0Q  O18  C04   SING  N  N   3  
E0Q  C03  C04   DOUB  Y  N   4  
E0Q  C03  C02   SING  Y  N   5  
E0Q  C04  C05   SING  Y  N   6  
E0Q  O16  C15   DOUB  N  N   7  
E0Q  C15  N10   SING  N  N   8  
E0Q  C01  C02   SING  N  N   9  
E0Q  C02  C08   DOUB  Y  N  10  
E0Q  C05  N10   SING  N  N  11  
E0Q  C05  C06   DOUB  Y  N  12  
E0Q  N10  C11   SING  N  N  13  
E0Q  C08  C06   SING  Y  N  14  
E0Q  C08  CL9   SING  N  N  15  
E0Q  C06  C07   SING  N  N  16  
E0Q  C11  C12   SING  N  N  17  
E0Q  O13  C12   DOUB  N  N  18  
E0Q  C12  O14   SING  N  N  19  
E0Q  C17  H172  SING  N  N  20  
E0Q  C17  H171  SING  N  N  21  
E0Q  C01  H013  SING  N  N  22  
E0Q  C01  H012  SING  N  N  23  
E0Q  C01  H011  SING  N  N  24  
E0Q  C03  H031  SING  N  N  25  
E0Q  C07  H072  SING  N  N  26  
E0Q  C07  H071  SING  N  N  27  
E0Q  C07  H073  SING  N  N  28  
E0Q  C11  H111  SING  N  N  29  
E0Q  C11  H112  SING  N  N  30  
E0Q  O14  H1    SING  N  N  31  
#   #
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
E0Q  InChI             InChI                 1.03   "InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)"  
E0Q  InChIKey          InChI                 1.03   SUZXIGFIHWADFB-UHFFFAOYSA-N  
E0Q  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl"  
E0Q  SMILES            CACTVS                3.385  "Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl"  
E0Q  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O"  
E0Q  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E0Q
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
E0Q  "Create component"  2018-02-08  EBI   
E0Q  "Initial release"   2019-08-21  RCSB  
##
