data_UFJ
#

_chem_comp.id                                   UFJ
_chem_comp.name                                 "N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H19 I N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-14
_chem_comp.pdbx_modified_date                   2020-08-28
_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                       390.217
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UFJ
_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       6WYQ
_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
UFJ  C13  C1   C  0  1  Y  N  N  67.288  47.618   1.161  -3.372   0.558  -0.666  C13  UFJ   1  
UFJ  C17  C2   C  0  1  Y  N  N  65.517  45.483   1.480  -2.766  -1.904   0.448  C17  UFJ   2  
UFJ  C02  C3   C  0  1  N  N  N  67.509  36.672   0.903   9.235   0.412   0.102  C02  UFJ   3  
UFJ  C03  C4   C  0  1  N  N  N  68.113  37.871   0.189   7.832   0.962   0.090  C03  UFJ   4  
UFJ  C04  C5   C  0  1  N  N  N  67.063  38.918  -0.044   6.832  -0.192   0.005  C04  UFJ   5  
UFJ  C05  C6   C  0  1  N  N  N  67.286  39.807  -1.246   5.408   0.367  -0.008  C05  UFJ   6  
UFJ  C06  C7   C  0  1  N  N  N  66.037  40.680  -1.436   4.407  -0.787  -0.092  C06  UFJ   7  
UFJ  C07  C8   C  0  1  N  N  N  66.225  41.891  -2.355   2.983  -0.228  -0.105  C07  UFJ   8  
UFJ  C08  C9   C  0  1  N  N  N  65.104  42.919  -2.304   1.982  -1.382  -0.189  C08  UFJ   9  
UFJ  C09  C10  C  0  1  N  N  N  65.074  43.682  -0.989   0.580  -0.831  -0.202  C09  UFJ  10  
UFJ  C11  C11  C  0  1  Y  N  N  66.204  45.632   0.263  -1.776  -1.166  -0.186  C11  UFJ  11  
UFJ  C12  C12  C  0  1  Y  N  N  67.086  46.720   0.115  -2.084   0.066  -0.748  C12  UFJ  12  
UFJ  C14  C13  C  0  1  Y  N  N  66.603  47.437   2.340  -4.354  -0.175  -0.024  C14  UFJ  13  
UFJ  C16  C14  C  0  1  Y  N  N  65.723  46.387   2.527  -4.051  -1.404   0.532  C16  UFJ  14  
UFJ  I15  I1   I  0  1  N  N  N  66.916  48.783   3.867  -6.304   0.580   0.107  I15  UFJ  15  
UFJ  N10  N1   N  0  1  N  N  N  66.012  44.731  -0.848  -0.473  -1.670  -0.272  N10  UFJ  16  
UFJ  N19  N2   N  0  1  N  N  N  67.621  35.447   0.171  10.288   1.250   0.172  N19  UFJ  17  
UFJ  O01  O1   O  0  1  N  N  N  66.979  36.701   2.008   9.417  -0.786   0.049  O01  UFJ  18  
UFJ  O18  O2   O  0  1  N  N  N  64.296  43.399  -0.089   0.398   0.367  -0.148  O18  UFJ  19  
UFJ  O20  O3   O  0  1  N  N  N  67.104  34.377   0.807  11.606   0.732   0.184  O20  UFJ  20  
UFJ  H1   H1   H  0  1  N  N  N  67.973  48.445   1.048  -3.611   1.518  -1.099  H1   UFJ  21  
UFJ  H2   H2   H  0  1  N  N  N  64.825  44.664   1.608  -2.531  -2.865   0.882  H2   UFJ  22  
UFJ  H3   H3   H  0  1  N  N  N  68.525  37.548  -0.778   7.657   1.530   1.003  H3   UFJ  23  
UFJ  H4   H4   H  0  1  N  N  N  68.918  38.295   0.808   7.707   1.616  -0.774  H4   UFJ  24  
UFJ  H5   H5   H  0  1  N  N  N  67.020  39.559   0.849   7.008  -0.759  -0.909  H5   UFJ  25  
UFJ  H6   H6   H  0  1  N  N  N  66.098  38.407  -0.175   6.958  -0.846   0.868  H6   UFJ  26  
UFJ  H7   H7   H  0  1  N  N  N  67.448  39.189  -2.141   5.232   0.935   0.906  H7   UFJ  27  
UFJ  H8   H8   H  0  1  N  N  N  68.165  40.446  -1.078   5.282   1.021  -0.871  H8   UFJ  28  
UFJ  H9   H9   H  0  1  N  N  N  65.724  41.048  -0.447   4.583  -1.354  -1.006  H9   UFJ  29  
UFJ  H10  H10  H  0  1  N  N  N  66.305  41.525  -3.389   2.807   0.340   0.809  H10  UFJ  30  
UFJ  H11  H11  H  0  1  N  N  N  65.246  43.637  -3.125   2.158  -1.949  -1.103  H11  UFJ  31  
UFJ  H12  H12  H  0  1  N  N  N  64.143  42.400  -2.433   2.108  -2.036   0.674  H12  UFJ  32  
UFJ  H13  H13  H  0  1  N  N  N  67.611  46.860  -0.818  -1.318   0.638  -1.250  H13  UFJ  33  
UFJ  H14  H14  H  0  1  N  N  N  65.203  46.267   3.466  -4.822  -1.978   1.025  H14  UFJ  34  
UFJ  H15  H15  H  0  1  N  N  N  66.627  44.867  -1.625  -0.328  -2.622  -0.383  H15  UFJ  35  
UFJ  H16  H16  H  0  1  N  N  N  68.045  35.390  -0.733  10.143   2.208   0.215  H16  UFJ  36  
UFJ  H17  H17  H  0  1  N  N  N  66.751  34.647   1.647  12.294   1.410   0.237  H17  UFJ  37  
UFJ  H18  H18  H  0  1  N  N  N  65.242  40.050  -1.861   4.533  -1.441   0.771  H18  UFJ  38  
UFJ  H19  H19  H  0  1  N  N  N  67.161  42.393  -2.070   2.857   0.426  -0.968  H19  UFJ  39  
#   #
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
UFJ  C07  C08  SING  N  N   1  
UFJ  C07  C06  SING  N  N   2  
UFJ  C08  C09  SING  N  N   3  
UFJ  C06  C05  SING  N  N   4  
UFJ  C05  C04  SING  N  N   5  
UFJ  C09  N10  SING  N  N   6  
UFJ  C09  O18  DOUB  N  N   7  
UFJ  N10  C11  SING  N  N   8  
UFJ  C04  C03  SING  N  N   9  
UFJ  C12  C11  DOUB  Y  N  10  
UFJ  C12  C13  SING  Y  N  11  
UFJ  N19  O20  SING  N  N  12  
UFJ  N19  C02  SING  N  N  13  
UFJ  C03  C02  SING  N  N  14  
UFJ  C11  C17  SING  Y  N  15  
UFJ  C02  O01  DOUB  N  N  16  
UFJ  C13  C14  DOUB  Y  N  17  
UFJ  C17  C16  DOUB  Y  N  18  
UFJ  C14  C16  SING  Y  N  19  
UFJ  C14  I15  SING  N  N  20  
UFJ  C13  H1   SING  N  N  21  
UFJ  C17  H2   SING  N  N  22  
UFJ  C03  H3   SING  N  N  23  
UFJ  C03  H4   SING  N  N  24  
UFJ  C04  H5   SING  N  N  25  
UFJ  C04  H6   SING  N  N  26  
UFJ  C05  H7   SING  N  N  27  
UFJ  C05  H8   SING  N  N  28  
UFJ  C06  H9   SING  N  N  29  
UFJ  C07  H10  SING  N  N  30  
UFJ  C08  H11  SING  N  N  31  
UFJ  C08  H12  SING  N  N  32  
UFJ  C12  H13  SING  N  N  33  
UFJ  C16  H14  SING  N  N  34  
UFJ  N10  H15  SING  N  N  35  
UFJ  N19  H16  SING  N  N  36  
UFJ  O20  H17  SING  N  N  37  
UFJ  C06  H18  SING  N  N  38  
UFJ  C07  H19  SING  N  N  39  
#   #
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
UFJ  SMILES            ACDLabs               12.01  "c1c(ccc(c1)NC(CCCCCCC(=O)NO)=O)I"  
UFJ  InChI             InChI                 1.03   "InChI=1S/C14H19IN2O3/c15-11-7-9-12(10-8-11)16-13(18)5-3-1-2-4-6-14(19)17-20/h7-10,20H,1-6H2,(H,16,18)(H,17,19)"  
UFJ  InChIKey          InChI                 1.03   BYVHZKAHBXINPL-UHFFFAOYSA-N  
UFJ  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)CCCCCCC(=O)Nc1ccc(I)cc1"  
UFJ  SMILES            CACTVS                3.385  "ONC(=O)CCCCCCC(=O)Nc1ccc(I)cc1"  
UFJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I"  
UFJ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1NC(=O)CCCCCCC(=O)NO)I"  
#   #
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
UFJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide"  
UFJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(4-iodophenyl)-~{N}'-oxidanyl-octanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UFJ  "Create component"  2020-05-14  RCSB  
UFJ  "Initial release"   2020-09-02  RCSB  
##
