data_64L
#

_chem_comp.id                                   64L
_chem_comp.name                                 KB2115
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 Br2 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-01-25
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       487.139
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    64L
_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       5HKB
_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
64L  C1   C1   C   0  1  N  N  N  -2.363  -26.620  211.739   7.104  -0.449   0.312  C1   64L   1  
64L  C3   C2   C   0  1  N  N  N  -2.348  -24.066  211.711   4.749   0.244   0.477  C3   64L   2  
64L  C4   C3   C   0  1  Y  N  N  -0.622  -23.033  210.168   2.431   0.783   0.415  C4   64L   3  
64L  C5   C4   C   0  1  Y  N  N   0.750  -23.089  210.388   2.010  -0.515   0.158  C5   64L   4  
64L  C6   C5   C   0  1  Y  N  N   1.635  -23.144  209.315   0.731  -0.745  -0.313  C6   64L   5  
64L  C7   C6   C   0  1  Y  N  N   1.173  -23.132  208.012  -0.131   0.320  -0.531  C7   64L   6  
64L  C8   C7   C   0  1  Y  N  N   2.715  -22.094  206.480  -2.379  -0.107  -0.085  C8   64L   7  
64L  C9   C8   C   0  1  Y  N  N   2.389  -20.789  206.842  -2.091  -0.076   1.272  C9   64L   8  
64L  C10  C9   C   0  1  Y  N  N   3.133  -19.740  206.309  -3.096  -0.279   2.196  C10  64L   9  
64L  C11  C10  C   0  1  Y  N  N   4.183  -19.978  205.425  -4.395  -0.514   1.768  C11  64L  10  
64L  C13  C11  C   0  1  Y  N  N   3.770  -22.311  205.602  -3.678  -0.337  -0.513  C13  64L  11  
64L  C14  C12  C   0  1  N  N  N   5.637  -21.527  204.116  -6.093  -0.802  -0.053  C14  64L  12  
64L  C18  C13  C   0  1  Y  N  N  -1.089  -23.035  208.863   1.566   1.849   0.203  C18  64L  13  
64L  BR2  BR1  BR  0  0  N  N  N  -0.894  -23.098  206.004  -0.885   3.069  -0.571  BR2  64L  14  
64L  C17  C14  C   0  1  Y  N  N  -0.196  -23.098  207.805   0.290   1.618  -0.274  C17  64L  15  
64L  O4   O1   O   0  1  N  N  N   2.047  -23.228  206.948  -1.389   0.093  -0.995  O4   64L  16  
64L  C12  C15  C   0  1  Y  N  N   4.510  -21.271  205.068  -4.683  -0.546   0.412  C12  64L  17  
64L  C16  C16  C   0  1  N  N  N   5.249  -21.825  202.687  -6.584   0.391  -0.876  C16  64L  18  
64L  C15  C17  C   0  1  N  N  N   6.810  -22.273  204.636  -6.124  -2.065  -0.916  C15  64L  19  
64L  O5   O2   O   0  1  N  N  N   4.926  -18.932  204.897  -5.385  -0.715   2.679  O5   64L  20  
64L  BR1  BR2  BR  0  0  N  N  N   3.531  -23.208  209.616   0.157  -2.513  -0.663  BR1  64L  21  
64L  N    N1   N   0  1  N  N  N  -1.540  -22.968  211.310   3.727   1.017   0.893  N    64L  22  
64L  O3   O3   O   0  1  N  N  N  -3.116  -23.983  212.678   4.535  -0.707  -0.245  O3   64L  23  
64L  C2   C18  C   0  1  N  N  N  -2.271  -25.351  210.955   6.157   0.559   0.910  C2   64L  24  
64L  O2   O4   O   0  1  N  N  N  -1.310  -27.144  212.203   8.420  -0.368   0.567  O2   64L  25  
64L  O1   O5   O   0  1  N  N  N  -3.489  -27.155  211.938   6.679  -1.334  -0.393  O1   64L  26  
64L  H1   H1   H   0  1  N  N  N   1.132  -23.090  211.398   2.681  -1.344   0.326  H1   64L  27  
64L  H2   H2   H   0  1  N  N  N   1.574  -20.595  207.524  -1.080   0.106   1.605  H2   64L  28  
64L  H3   H3   H   0  1  N  N  N   2.892  -18.724  206.586  -2.872  -0.255   3.253  H3   64L  29  
64L  H4   H4   H   0  1  N  N  N   4.021  -23.325  205.327  -3.903  -0.361  -1.569  H4   64L  30  
64L  H5   H5   H   0  1  N  N  N   6.058  -20.516  204.011  -6.742  -0.938   0.813  H5   64L  31  
64L  H6   H6   H   0  1  N  N  N  -2.151  -22.987  208.670   1.893   2.858   0.403  H6   64L  32  
64L  H7   H7   H   0  1  N  N  N   4.373  -21.220  202.410  -6.562   1.290  -0.261  H7   64L  33  
64L  H8   H8   H   0  1  N  N  N   6.089  -21.580  202.020  -5.935   0.526  -1.741  H8   64L  34  
64L  H9   H9   H   0  1  N  N  N   5.002  -22.893  202.589  -7.604   0.205  -1.212  H9   64L  35  
64L  H10  H10  H   0  1  N  N  N   7.000  -21.978  205.679  -5.775  -2.915  -0.330  H10  64L  36  
64L  H11  H11  H   0  1  N  N  N   6.607  -23.353  204.592  -7.144  -2.250  -1.252  H11  64L  37  
64L  H12  H12  H   0  1  N  N  N   7.693  -22.041  204.023  -5.476  -1.929  -1.781  H12  64L  38  
64L  H13  H13  H   0  1  N  N  N   4.591  -18.107  205.227  -5.833   0.096   2.957  H13  64L  39  
64L  H14  H14  H   0  1  N  N  N  -1.600  -22.115  211.828   3.888   1.736   1.524  H14  64L  40  
64L  H15  H15  H   0  1  N  N  N  -3.095  -25.354  210.226   6.221   0.518   1.997  H15  64L  41  
64L  H16  H16  H   0  1  N  N  N  -1.309  -25.362  210.422   6.427   1.558   0.567  H16  64L  42  
64L  H17  H17  H   0  1  N  N  N  -1.533  -27.936  212.678   8.987  -1.040   0.164  H17  64L  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
64L  C16  C14  SING  N  N   1  
64L  C14  C15  SING  N  N   2  
64L  C14  C12  SING  N  N   3  
64L  O5   C11  SING  N  N   4  
64L  C12  C11  DOUB  Y  N   5  
64L  C12  C13  SING  Y  N   6  
64L  C11  C10  SING  Y  N   7  
64L  C13  C8   DOUB  Y  N   8  
64L  BR2  C17  SING  N  N   9  
64L  C10  C9   DOUB  Y  N  10  
64L  C8   C9   SING  Y  N  11  
64L  C8   O4   SING  N  N  12  
64L  O4   C7   SING  N  N  13  
64L  C17  C7   DOUB  Y  N  14  
64L  C17  C18  SING  Y  N  15  
64L  C7   C6   SING  Y  N  16  
64L  C18  C4   DOUB  Y  N  17  
64L  C6   BR1  SING  N  N  18  
64L  C6   C5   DOUB  Y  N  19  
64L  C4   C5   SING  Y  N  20  
64L  C4   N    SING  N  N  21  
64L  C2   C3   SING  N  N  22  
64L  C2   C1   SING  N  N  23  
64L  N    C3   SING  N  N  24  
64L  C3   O3   DOUB  N  N  25  
64L  C1   O1   DOUB  N  N  26  
64L  C1   O2   SING  N  N  27  
64L  C5   H1   SING  N  N  28  
64L  C9   H2   SING  N  N  29  
64L  C10  H3   SING  N  N  30  
64L  C13  H4   SING  N  N  31  
64L  C14  H5   SING  N  N  32  
64L  C18  H6   SING  N  N  33  
64L  C16  H7   SING  N  N  34  
64L  C16  H8   SING  N  N  35  
64L  C16  H9   SING  N  N  36  
64L  C15  H10  SING  N  N  37  
64L  C15  H11  SING  N  N  38  
64L  C15  H12  SING  N  N  39  
64L  O5   H13  SING  N  N  40  
64L  N    H14  SING  N  N  41  
64L  C2   H15  SING  N  N  42  
64L  C2   H16  SING  N  N  43  
64L  O2   H17  SING  N  N  44  
#   #
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
64L  SMILES            ACDLabs               12.01  "C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br)Oc2ccc(c(c2)C(C)C)O"  
64L  InChI             InChI                 1.03   "InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)"  
64L  InChIKey          InChI                 1.03   VPCSYAVXDAUHLT-UHFFFAOYSA-N  
64L  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O"  
64L  SMILES            CACTVS                3.385  "CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O"  
64L  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br"  
64L  SMILES            "OpenEye OEToolkits"  2.0.4  "CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br"  
#   #
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
64L  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid"  
64L  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.4  "3-[[3,5-bis(bromanyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]amino]-3-oxidanylidene-propanoic 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
64L  "Create component"  2016-01-25  RCSB  
64L  "Initial release"   2016-05-18  RCSB  
64L  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     64L
_pdbx_chem_comp_synonyms.name        "3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
