data_E0T
#

_chem_comp.id                                   E0T
_chem_comp.name                                 "5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H6 Cl2 O3"
_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                       257.070
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    E0T
_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       6FOY
_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
E0T  C10  C1   C   0  1  Y  N  N  -48.080  -22.225  -180.299   2.627  -2.341   0.635  C10  E0T   1  
E0T  C02  C2   C   0  1  N  N  N  -47.662  -16.000  -178.681  -4.020   0.552   0.310  C02  E0T   2  
E0T  C04  C3   C   0  1  Y  N  N  -48.187  -17.271  -178.030  -2.842  -0.237  -0.053  C04  E0T   3  
E0T  C05  C4   C   0  1  Y  N  N  -48.958  -17.470  -176.886  -2.828  -1.332  -0.891  C05  E0T   4  
E0T  C06  C5   C   0  1  Y  N  N  -49.135  -18.881  -176.808  -1.503  -1.773  -0.956  C06  E0T   5  
E0T  C07  C6   C   0  1  Y  N  N  -48.446  -19.416  -177.870  -0.763  -0.941  -0.165  C07  E0T   6  
E0T  C08  C7   C   0  1  Y  N  N  -48.358  -20.776  -178.367   0.693  -1.037   0.061  C08  E0T   7  
E0T  C09  C8   C   0  1  Y  N  N  -48.119  -20.956  -179.744   1.267  -2.257   0.425  C09  E0T   8  
E0T  C11  C9   C   0  1  Y  N  N  -48.320  -23.333  -179.501   3.425  -1.219   0.486  C11  E0T   9  
E0T  C12  C10  C   0  1  Y  N  N  -48.585  -23.123  -178.169   2.864  -0.006   0.126  C12  E0T  10  
E0T  C14  C11  C   0  1  Y  N  N  -48.627  -21.893  -177.601   1.502   0.092  -0.088  C14  E0T  11  
E0T  O01  O1   O   0  1  N  N  N  -48.117  -14.909  -178.250  -3.895   1.605   1.145  O01  E0T  12  
E0T  O03  O2   O   0  1  N  N  N  -46.847  -16.155  -179.640  -5.111   0.258  -0.140  O03  E0T  13  
E0T  O16  O3   O   0  1  Y  N  N  -47.912  -18.454  -178.621  -1.579  -0.016   0.369  O16  E0T  14  
E0T  CL1  CL1  CL  0  0  N  N  N  -48.853  -24.475  -177.181   3.873   1.395  -0.057  CL1  E0T  15  
E0T  CL2  CL2  CL  0  0  N  N  N  -48.961  -21.818  -175.915   0.799   1.614  -0.540  CL2  E0T  16  
E0T  H1   H1   H   0  1  N  N  N  -47.863  -22.351  -181.350   3.071  -3.283   0.920  H1   E0T  17  
E0T  H2   H2   H   0  1  N  N  N  -49.337  -16.720  -176.208  -3.677  -1.766  -1.398  H2   E0T  18  
E0T  H3   H3   H   0  1  N  N  N  -49.698  -19.423  -176.063  -1.134  -2.613  -1.525  H3   E0T  19  
E0T  H4   H4   H   0  1  N  N  N  -47.964  -20.093  -180.375   0.647  -3.134   0.541  H4   E0T  20  
E0T  H5   H5   H   0  1  N  N  N  -48.299  -24.331  -179.914   4.490  -1.291   0.652  H5   E0T  21  
E0T  H6   H6   H   0  1  N  N  N  -47.755  -14.192  -178.757  -4.727   2.063   1.326  H6   E0T  22  
#   #
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
E0T  C10  C09  DOUB  Y  N   1  
E0T  C10  C11  SING  Y  N   2  
E0T  C09  C08  SING  Y  N   3  
E0T  O03  C02  DOUB  N  N   4  
E0T  C11  C12  DOUB  Y  N   5  
E0T  C02  O01  SING  N  N   6  
E0T  C02  C04  SING  N  N   7  
E0T  O16  C04  SING  Y  N   8  
E0T  O16  C07  SING  Y  N   9  
E0T  C08  C07  SING  N  N  10  
E0T  C08  C14  DOUB  Y  N  11  
E0T  C12  C14  SING  Y  N  12  
E0T  C12  CL1  SING  N  N  13  
E0T  C04  C05  DOUB  Y  N  14  
E0T  C07  C06  DOUB  Y  N  15  
E0T  C14  CL2  SING  N  N  16  
E0T  C05  C06  SING  Y  N  17  
E0T  C10  H1   SING  N  N  18  
E0T  C05  H2   SING  N  N  19  
E0T  C06  H3   SING  N  N  20  
E0T  C09  H4   SING  N  N  21  
E0T  C11  H5   SING  N  N  22  
E0T  O01  H6   SING  N  N  23  
#   #
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
E0T  InChI             InChI                 1.03   "InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)"  
E0T  InChIKey          InChI                 1.03   BSMKDXIJGSTBNT-UHFFFAOYSA-N  
E0T  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl"  
E0T  SMILES            CACTVS                3.385  "OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl"  
E0T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O"  
E0T  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          E0T
_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       "5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic 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
E0T  "Create component"  2018-02-08  EBI   
E0T  "Initial release"   2019-08-21  RCSB  
##
