data_IHU
#

_chem_comp.id                                   IHU
_chem_comp.name                                 "N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H12 Cl F N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-08-29
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       338.718
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IHU
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       2ATI
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
IHU  C51   C51   C   0  1  N  N  N  18.620  84.151  102.624   5.357  -3.030  -0.574  C51   IHU   1  
IHU  O54   O54   O   0  1  N  N  N  18.663  85.503  103.093   4.064  -2.457  -0.368  O54   IHU   2  
IHU  C19   C19   C   0  1  Y  N  N  17.435  86.036  103.346   4.256  -1.135  -0.111  C19   IHU   3  
IHU  C20   C20   C   0  1  Y  N  N  16.341  85.759  102.530   5.539  -0.612  -0.092  C20   IHU   4  
IHU  C21   C21   C   0  1  Y  N  N  15.108  86.352  102.785   5.735   0.732   0.169  C21   IHU   5  
IHU  C22   C22   C   0  1  Y  N  N  14.971  87.227  103.858   4.649   1.559   0.412  C22   IHU   6  
IHU  O55   O55   O   0  1  N  N  N  13.766  87.814  104.090   4.845   2.880   0.668  O55   IHU   7  
IHU  C23   C23   C   0  1  Y  N  N  16.064  87.504  104.676   3.363   1.041   0.393  C23   IHU   8  
IHU  C18   C18   C   0  1  Y  N  N  17.298  86.906  104.425   3.163  -0.305   0.127  C18   IHU   9  
IHU  N17   N17   N   0  1  N  N  N  18.378  87.119  105.177   1.865  -0.832   0.107  N17   IHU  10  
IHU  C15   C15   C   0  1  N  N  N  18.466  87.876  106.270   0.807  -0.011  -0.046  C15   IHU  11  
IHU  O16   O16   O   0  1  N  N  N  17.496  88.463  106.749   0.982   1.169  -0.282  O16   IHU  12  
IHU  N14   N14   N   0  1  N  N  N  19.659  87.935  106.860  -0.445  -0.498   0.062  N14   IHU  13  
IHU  C12   C12   C   0  1  N  N  N  20.720  87.297  106.368  -1.503   0.323  -0.091  C12   IHU  14  
IHU  O13   O13   O   0  1  N  N  N  20.724  86.667  105.311  -1.328   1.502  -0.327  O13   IHU  15  
IHU  C3    C3    C   0  1  Y  N  N  22.003  87.431  107.192  -2.874  -0.210   0.028  C3    IHU  16  
IHU  C4    C4    C   0  1  Y  N  N  21.994  86.983  108.510  -3.078  -1.565   0.299  C4    IHU  17  
IHU  C5    C5    C   0  1  Y  N  N  23.169  86.948  109.255  -4.360  -2.058   0.408  C5    IHU  18  
IHU  C6    C6    C   0  1  Y  N  N  24.361  87.367  108.674  -5.448  -1.211   0.250  C6    IHU  19  
IHU  F10   F10   F   0  1  N  N  N  25.514  87.310  109.369  -6.703  -1.700   0.358  F10   IHU  20  
IHU  C1    C1    C   0  1  Y  N  N  24.377  87.824  107.361  -5.253   0.134  -0.019  C1    IHU  21  
IHU  C2    C2    C   0  1  Y  N  N  23.199  87.861  106.621  -3.973   0.640  -0.125  C2    IHU  22  
IHU  CL11  CL11  CL  0  0  N  N  N  23.263  88.516  105.022  -3.729   2.326  -0.461  CL11  IHU  23  
IHU  H511  1H51  H   0  0  N  N  N  17.711  83.661  103.003   5.962  -2.894   0.323  H511  IHU  24  
IHU  H512  2H51  H   0  0  N  N  N  19.507  83.609  102.985   5.254  -4.094  -0.785  H512  IHU  25  
IHU  H513  3H51  H   0  0  N  N  N  18.609  84.144  101.524   5.842  -2.538  -1.417  H513  IHU  26  
IHU  H20   H20   H   0  1  N  N  N  16.450  85.081  101.696   6.386  -1.254  -0.281  H20   IHU  27  
IHU  H21   H21   H   0  1  N  N  N  14.260  86.134  102.152   6.736   1.137   0.184  H21   IHU  28  
IHU  H55   H55   H   0  1  N  N  N  13.654  87.951  105.023   4.824   3.337  -0.184  H55   IHU  29  
IHU  H23   H23   H   0  1  N  N  N  15.955  88.184  105.508   2.517   1.686   0.582  H23   IHU  30  
IHU  H17   H17   H   0  1  N  N  N  19.217  86.658  104.888   1.727  -1.787   0.203  H17   IHU  31  
IHU  H14   H14   H   0  1  N  N  N  19.761  88.474  107.696  -0.585  -1.439   0.250  H14   IHU  32  
IHU  H4    H4    H   0  1  N  N  N  21.066  86.660  108.959  -2.233  -2.226   0.422  H4    IHU  33  
IHU  H5    H5    H   0  1  N  N  N  23.155  86.598  110.277  -4.519  -3.105   0.618  H5    IHU  34  
IHU  H1    H1    H   0  1  N  N  N  25.305  88.151  106.915  -6.103   0.788  -0.141  H1    IHU  35  
#   #
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
IHU  C51  O54   SING  N  N   1  
IHU  C51  H511  SING  N  N   2  
IHU  C51  H512  SING  N  N   3  
IHU  C51  H513  SING  N  N   4  
IHU  O54  C19   SING  N  N   5  
IHU  C19  C20   DOUB  Y  N   6  
IHU  C19  C18   SING  Y  N   7  
IHU  C20  C21   SING  Y  N   8  
IHU  C20  H20   SING  N  N   9  
IHU  C21  C22   DOUB  Y  N  10  
IHU  C21  H21   SING  N  N  11  
IHU  C22  O55   SING  N  N  12  
IHU  C22  C23   SING  Y  N  13  
IHU  O55  H55   SING  N  N  14  
IHU  C23  C18   DOUB  Y  N  15  
IHU  C23  H23   SING  N  N  16  
IHU  C18  N17   SING  N  N  17  
IHU  N17  C15   SING  N  N  18  
IHU  N17  H17   SING  N  N  19  
IHU  C15  O16   DOUB  N  N  20  
IHU  C15  N14   SING  N  N  21  
IHU  N14  C12   SING  N  N  22  
IHU  N14  H14   SING  N  N  23  
IHU  C12  O13   DOUB  N  N  24  
IHU  C12  C3    SING  N  N  25  
IHU  C3   C4    DOUB  Y  N  26  
IHU  C3   C2    SING  Y  N  27  
IHU  C4   C5    SING  Y  N  28  
IHU  C4   H4    SING  N  N  29  
IHU  C5   C6    DOUB  Y  N  30  
IHU  C5   H5    SING  N  N  31  
IHU  C6   F10   SING  N  N  32  
IHU  C6   C1    SING  Y  N  33  
IHU  C1   C2    DOUB  Y  N  34  
IHU  C1   H1    SING  N  N  35  
IHU  C2   CL11  SING  N  N  36  
#   #
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
IHU  SMILES            ACDLabs               10.04  "O=C(c1ccc(F)cc1Cl)NC(=O)Nc2cc(O)ccc2OC"  
IHU  SMILES_CANONICAL  CACTVS                3.341  "COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl"  
IHU  SMILES            CACTVS                3.341  "COc1ccc(O)cc1NC(=O)NC(=O)c2ccc(F)cc2Cl"  
IHU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O"  
IHU  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1ccc(cc1NC(=O)NC(=O)c2ccc(cc2Cl)F)O"  
IHU  InChI             InChI                 1.03   "InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)"  
IHU  InChIKey          InChI                 1.03   RFOBTYLRURSVJE-UHFFFAOYSA-N  
#   #
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
IHU  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxyphenyl)carbamoyl]benzamide"  
IHU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-chloro-4-fluoro-N-[(5-hydroxy-2-methoxy-phenyl)carbamoyl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IHU  "Create component"   2005-08-29  RCSB  
IHU  "Modify descriptor"  2011-06-04  RCSB  
IHU  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IHU
_pdbx_chem_comp_synonyms.name        "1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
