data_4F1
#

_chem_comp.id                                   4F1
_chem_comp.name                                 "4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H12 Cl F3 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-03-13
_chem_comp.pdbx_modified_date                   2015-12-11
_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                       444.790
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    4F1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_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
4F1  N1   N1   N   0  1  Y  N  N  ?  ?  ?  -1.052   1.056  -0.101  N1   4F1   1  
4F1  C4   C1   C   0  1  Y  N  N  ?  ?  ?   3.921  -1.694   0.579  C4   4F1   2  
4F1  C5   C2   C   0  1  Y  N  N  ?  ?  ?   2.671  -1.118   0.569  C5   4F1   3  
4F1  C6   C3   C   0  1  Y  N  N  ?  ?  ?   2.492   0.154   0.022  C6   4F1   4  
4F1  C7   C4   C   0  1  Y  N  N  ?  ?  ?   1.147   0.773   0.012  C7   4F1   5  
4F1  C8   C5   C   0  1  N  N  N  ?  ?  ?  -2.356   0.744  -0.231  C8   4F1   6  
4F1  C10  C6   C   0  1  Y  N  N  ?  ?  ?  -2.789  -1.078  -1.874  C10  4F1   7  
4F1  C13  C7   C   0  1  Y  N  N  ?  ?  ?  -3.476  -2.815   0.178  C13  4F1   8  
4F1  C15  C8   C   0  1  N  N  N  ?  ?  ?  -3.071  -1.061   1.914  C15  4F1   9  
4F1  C17  C9   C   0  1  Y  N  N  ?  ?  ?  -1.134   3.581   0.210  C17  4F1  10  
4F1  C20  C10  C   0  1  Y  N  N  ?  ?  ?   1.634   3.338   0.374  C20  4F1  11  
4F1  C21  C11  C   0  1  Y  N  N  ?  ?  ?   0.848   2.202   0.175  C21  4F1  12  
4F1  O2   O1   O   0  1  N  N  N  ?  ?  ?  -3.204   1.604  -0.089  O2   4F1  13  
4F1  C9   C12  C   0  1  Y  N  N  ?  ?  ?  -2.756  -0.641  -0.547  C9   4F1  14  
4F1  C14  C13  C   0  1  Y  N  N  ?  ?  ?  -3.103  -1.523   0.480  C14  4F1  15  
4F1  F2   F1   F   0  1  N  N  N  ?  ?  ?  -3.456  -2.114   2.751  F2   4F1  16  
4F1  F1   F2   F   0  1  N  N  N  ?  ?  ?  -1.774  -0.654   2.244  F1   4F1  17  
4F1  F    F3   F   0  1  N  N  N  ?  ?  ?  -3.954   0.012   2.079  F    4F1  18  
4F1  C12  C14  C   0  1  Y  N  N  ?  ?  ?  -3.511  -3.240  -1.139  C12  4F1  19  
4F1  C11  C15  C   0  1  Y  N  N  ?  ?  ?  -3.169  -2.375  -2.161  C11  4F1  20  
4F1  CL   CL1  CL  0  0  N  N  N  ?  ?  ?  -2.359   0.008  -3.159  CL   4F1  21  
4F1  N    N2   N   0  1  Y  N  N  ?  ?  ?   0.008   0.145  -0.148  N    4F1  22  
4F1  C16  C16  C   0  1  Y  N  N  ?  ?  ?  -0.550   2.325   0.093  C16  4F1  23  
4F1  C19  C17  C   0  1  Y  N  N  ?  ?  ?   1.041   4.564   0.483  C19  4F1  24  
4F1  C18  C18  C   0  1  Y  N  N  ?  ?  ?  -0.339   4.690   0.404  C18  4F1  25  
4F1  C3   C19  C   0  1  Y  N  N  ?  ?  ?   3.581   0.844  -0.514  C3   4F1  26  
4F1  C2   C20  C   0  1  Y  N  N  ?  ?  ?   4.832   0.270  -0.505  C2   4F1  27  
4F1  C1   C21  C   0  1  Y  N  N  ?  ?  ?   5.012  -1.002   0.047  C1   4F1  28  
4F1  C    C22  C   0  1  N  N  N  ?  ?  ?   6.353  -1.618   0.058  C    4F1  29  
4F1  O    O2   O   0  1  N  N  N  ?  ?  ?   7.405  -0.951  -0.456  O    4F1  30  
4F1  O1   O3   O   0  1  N  N  N  ?  ?  ?   6.508  -2.727   0.529  O1   4F1  31  
4F1  H1   H1   H   0  1  N  N  N  ?  ?  ?   4.059  -2.678   1.002  H1   4F1  32  
4F1  H2   H2   H   0  1  N  N  N  ?  ?  ?   1.828  -1.651   0.983  H2   4F1  33  
4F1  H3   H3   H   0  1  N  N  N  ?  ?  ?  -3.744  -3.497   0.971  H3   4F1  34  
4F1  H4   H4   H   0  1  N  N  N  ?  ?  ?  -2.207   3.688   0.148  H4   4F1  35  
4F1  H5   H5   H   0  1  N  N  N  ?  ?  ?   2.709   3.248   0.438  H5   4F1  36  
4F1  H6   H6   H   0  1  N  N  N  ?  ?  ?  -3.808  -4.253  -1.369  H6   4F1  37  
4F1  H7   H7   H   0  1  N  N  N  ?  ?  ?  -3.198  -2.713  -3.187  H7   4F1  38  
4F1  H8   H8   H   0  1  N  N  N  ?  ?  ?   1.651   5.442   0.634  H8   4F1  39  
4F1  H9   H9   H   0  1  N  N  N  ?  ?  ?  -0.794   5.665   0.494  H9   4F1  40  
4F1  H10  H10  H   0  1  N  N  N  ?  ?  ?   3.442   1.828  -0.937  H10  4F1  41  
4F1  H11  H11  H   0  1  N  N  N  ?  ?  ?   5.674   0.803  -0.921  H11  4F1  42  
4F1  H12  H12  H   0  1  N  N  N  ?  ?  ?   8.264  -1.395  -0.426  H12  4F1  43  
#   #
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
4F1  O1   C    DOUB  N  N   1  
4F1  O    C    SING  N  N   2  
4F1  C    C1   SING  N  N   3  
4F1  C1   C4   DOUB  Y  N   4  
4F1  C1   C2   SING  Y  N   5  
4F1  C4   C5   SING  Y  N   6  
4F1  C2   C3   DOUB  Y  N   7  
4F1  C5   C6   DOUB  Y  N   8  
4F1  C3   C6   SING  Y  N   9  
4F1  C6   C7   SING  N  N  10  
4F1  C12  C11  DOUB  Y  N  11  
4F1  C12  C13  SING  Y  N  12  
4F1  C11  C10  SING  Y  N  13  
4F1  C7   N    DOUB  Y  N  14  
4F1  C7   C21  SING  Y  N  15  
4F1  C13  C14  DOUB  Y  N  16  
4F1  N    N1   SING  Y  N  17  
4F1  F    C15  SING  N  N  18  
4F1  C10  CL   SING  N  N  19  
4F1  C10  C9   DOUB  Y  N  20  
4F1  C14  C9   SING  Y  N  21  
4F1  C14  C15  SING  N  N  22  
4F1  C9   C8   SING  N  N  23  
4F1  C21  C20  DOUB  Y  N  24  
4F1  C21  C16  SING  Y  N  25  
4F1  C15  F2   SING  N  N  26  
4F1  C15  F1   SING  N  N  27  
4F1  N1   C8   SING  N  N  28  
4F1  N1   C16  SING  Y  N  29  
4F1  C20  C19  SING  Y  N  30  
4F1  C8   O2   DOUB  N  N  31  
4F1  C16  C17  DOUB  Y  N  32  
4F1  C19  C18  DOUB  Y  N  33  
4F1  C17  C18  SING  Y  N  34  
4F1  C4   H1   SING  N  N  35  
4F1  C5   H2   SING  N  N  36  
4F1  C13  H3   SING  N  N  37  
4F1  C17  H4   SING  N  N  38  
4F1  C20  H5   SING  N  N  39  
4F1  C12  H6   SING  N  N  40  
4F1  C11  H7   SING  N  N  41  
4F1  C19  H8   SING  N  N  42  
4F1  C18  H9   SING  N  N  43  
4F1  C3   H10  SING  N  N  44  
4F1  C2   H11  SING  N  N  45  
4F1  O    H12  SING  N  N  46  
#   #
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
4F1  SMILES            ACDLabs               12.01  "n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3"  
4F1  InChI             InChI                 1.03   "InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)"  
4F1  InChIKey          InChI                 1.03   DANLZOIRUUHIIX-UHFFFAOYSA-N  
4F1  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24"  
4F1  SMILES            CACTVS                3.385  "OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24"  
4F1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O"  
4F1  SMILES            "OpenEye OEToolkits"  1.9.2  "c1ccc2c(c1)c(nn2C(=O)c3c(cccc3Cl)C(F)(F)F)c4ccc(cc4)C(=O)O"  
#   #
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
4F1  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid"  
4F1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonylindazol-3-yl]benzoic 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
4F1  "Create component"  2015-03-13  EBI   
4F1  "Initial release"   2015-12-16  RCSB  
