data_E0H
#

_chem_comp.id                                   E0H
_chem_comp.name                                 "5-(3,4-dichlorophenyl)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                    E0H
_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       6FOZ
_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
E0H  C10   C1   C   0  1  Y  N  N  -49.667  29.846  -180.935   2.310   1.794   0.012  C10   E0H   1  
E0H  C13   C2   C   0  1  Y  N  N  -49.196  30.018  -178.599   2.184  -0.606  -0.001  C13   E0H   2  
E0H  C15   C3   C   0  1  Y  N  N  -48.635  31.300  -178.817   0.805  -0.539  -0.002  C15   E0H   3  
E0H  C02   C4   C   0  1  N  N  N  -47.195  36.328  -178.741  -4.622  -0.652   0.005  C02   E0H   4  
E0H  C04   C5   C   0  1  Y  N  N  -47.447  35.092  -179.681  -3.419   0.181  -0.004  C04   E0H   5  
E0H  C05   C6   C   0  1  Y  N  N  -47.175  34.980  -181.004  -3.388   1.559  -0.010  C05   E0H   6  
E0H  C06   C7   C   0  1  Y  N  N  -47.572  33.703  -181.386  -2.041   1.933  -0.012  C06   E0H   7  
E0H  C07   C8   C   0  1  Y  N  N  -48.063  33.086  -180.258  -1.305   0.782  -0.007  C07   E0H   8  
E0H  C08   C9   C   0  1  Y  N  N  -48.588  31.841  -180.115   0.169   0.704  -0.007  C08   E0H   9  
E0H  C09   C10  C   0  1  Y  N  N  -49.096  31.151  -181.157   0.934   1.873   0.005  C09   E0H  10  
E0H  C11   C11  C   0  1  Y  N  N  -49.700  29.311  -179.653   2.936   0.558   0.006  C11   E0H  11  
E0H  O01   O1   O   0  1  N  N  N  -47.295  37.409  -179.142  -5.722  -0.132   0.003  O01   E0H  12  
E0H  O03   O2   O   0  1  N  N  N  -46.863  36.086  -177.355  -4.511  -1.997   0.016  O03   E0H  13  
E0H  O16   O3   O   0  1  Y  N  N  -47.986  33.932  -179.257  -2.145  -0.266  -0.002  O16   E0H  14  
E0H  CL1   CL1  CL  0  0  N  N  N  -50.395  27.727  -179.371   4.670   0.468   0.006  CL1   E0H  15  
E0H  CL2   CL2  CL  0  0  N  N  N  -49.234  29.351  -176.968   2.977  -2.150  -0.009  CL14  E0H  16  
E0H  H101  H1   H   0  0  N  N  N  -50.069  29.284  -181.765   2.902   2.698   0.016  H101  E0H  17  
E0H  H151  H2   H   0  0  N  N  N  -48.242  31.864  -177.984   0.220  -1.447  -0.007  H151  E0H  18  
E0H  H051  H3   H   0  0  N  N  N  -46.735  35.736  -181.638  -4.241   2.222  -0.013  H051  E0H  19  
E0H  H061  H4   H   0  0  N  N  N  -47.507  33.278  -182.377  -1.655   2.941  -0.016  H061  E0H  20  
E0H  H091  H5   H   0  0  N  N  N  -49.075  31.573  -182.151   0.447   2.837   0.010  H091  E0H  21  
E0H  H031  H6   H   0  0  N  N  N  -46.759  36.916  -176.904  -5.359  -2.461   0.021  H031  E0H  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
E0H  C06  C05   SING  Y  N   1  
E0H  C06  C07   DOUB  Y  N   2  
E0H  C09  C10   DOUB  Y  N   3  
E0H  C09  C08   SING  Y  N   4  
E0H  C05  C04   DOUB  Y  N   5  
E0H  C10  C11   SING  Y  N   6  
E0H  C07  C08   SING  N  N   7  
E0H  C07  O16   SING  Y  N   8  
E0H  C08  C15   DOUB  Y  N   9  
E0H  C04  O16   SING  Y  N  10  
E0H  C04  C02   SING  N  N  11  
E0H  C11  CL1   SING  N  N  12  
E0H  C11  C13   DOUB  Y  N  13  
E0H  O01  C02   DOUB  N  N  14  
E0H  C15  C13   SING  Y  N  15  
E0H  C02  O03   SING  N  N  16  
E0H  C13  CL2   SING  N  N  17  
E0H  C10  H101  SING  N  N  18  
E0H  C15  H151  SING  N  N  19  
E0H  C05  H051  SING  N  N  20  
E0H  C06  H061  SING  N  N  21  
E0H  C09  H091  SING  N  N  22  
E0H  O03  H031  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
E0H  InChI             InChI                 1.03   "InChI=1S/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)"  
E0H  InChIKey          InChI                 1.03   GNXLBNMHCYYSPU-UHFFFAOYSA-N  
E0H  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2"  
E0H  SMILES            CACTVS                3.385  "OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2"  
E0H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)Cl"  
E0H  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1c2ccc(o2)C(=O)O)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          E0H
_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-(3,4-dichlorophenyl)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
E0H  "Create component"  2018-02-08  EBI   
E0H  "Initial release"   2019-08-21  RCSB  
##
