data_UP4
#

_chem_comp.id                                   UP4
_chem_comp.name                                 "N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H19 Cl2 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-26
_chem_comp.pdbx_modified_date                   2020-08-07
_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                       332.222
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UP4
_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       6X48
_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
UP4  C2   C1   C   0  1  N  N  S  -32.997  40.335  14.289   2.136   1.342  -0.054  C2   UP4   1  
UP4  C3   C2   C   0  1  N  N  N  -34.228  40.142  13.389   2.264   2.399  -1.120  C3   UP4   2  
UP4  C5   C3   C   0  1  N  N  N  -30.442  40.667  14.034   3.227  -0.659   0.970  C5   UP4   3  
UP4  C7   C4   C   0  1  N  N  N  -29.388  39.165  12.324   5.711  -0.912   0.877  C7   UP4   4  
UP4  C9   C5   C   0  1  N  N  N  -27.967  40.403  13.929   4.319  -2.660   1.993  C9   UP4   5  
UP4  C10  C6   C   0  1  Y  N  N  -31.758  37.727  17.632  -1.613  -0.744  -0.549  C10  UP4   6  
UP4  C11  C7   C   0  1  Y  N  N  -31.144  36.643  18.234  -2.819  -1.400  -0.694  C11  UP4   7  
UP4  C12  C8   C   0  1  Y  N  N  -31.592  35.351  18.045  -3.967  -0.878  -0.122  C12  UP4   8  
UP4  C13  C9   C   0  1  Y  N  N  -32.697  35.167  17.239  -3.913   0.303   0.599  C13  UP4   9  
UP4  CL1  CL1  CL  0  0  N  N  N  -29.760  36.914  19.266  -2.898  -2.881  -1.595  CL1  UP4  10  
UP4  CL   CL2  CL  0  0  N  N  N  -33.203  33.556  16.881  -5.357   0.951   1.312  CL   UP4  11  
UP4  C14  C10  C   0  1  Y  N  N  -33.358  36.220  16.645  -2.712   0.968   0.751  C14  UP4  12  
UP4  C    C11  C   0  1  Y  N  N  -32.868  37.510  16.817  -1.550   0.443   0.181  C    UP4  13  
UP4  C1   C12  C   0  1  N  N  N  -33.467  38.625  16.021  -0.261   1.150   0.340  C1   UP4  14  
UP4  O2   O1   O   0  1  N  N  N  -34.623  39.003  16.225  -0.212   2.190   0.968  O2   UP4  15  
UP4  N    N1   N   0  1  N  N  N  -32.682  39.146  15.064   0.858   0.641  -0.211  N    UP4  16  
UP4  O1   O2   O   0  1  N  N  N  -34.693  41.176  12.846   1.379   2.552  -1.929  O1   UP4  17  
UP4  O    O3   O   0  1  N  N  N  -34.675  38.977  13.245   3.361   3.171  -1.171  O    UP4  18  
UP4  C4   C13  C   0  1  N  N  N  -31.830  40.713  13.395   3.285   0.341  -0.186  C4   UP4  19  
UP4  C6   C14  C   0  1  N  N  N  -29.243  40.469  13.103   4.377  -1.660   0.837  C6   UP4  20  
UP4  C8   C15  C   0  1  N  N  N  -29.143  41.637  12.129   4.251  -2.408  -0.492  C8   UP4  21  
UP4  H1   H1   H   0  1  N  N  N  -33.198  41.173  14.973   2.174   1.811   0.930  H1   UP4  22  
UP4  H2   H2   H   0  1  N  N  N  -30.439  39.838  14.757   3.317  -0.126   1.916  H2   UP4  23  
UP4  H3   H3   H   0  1  N  N  N  -30.292  41.618  14.567   2.277  -1.192   0.942  H3   UP4  24  
UP4  H4   H4   H   0  1  N  N  N  -29.460  38.323  13.028   6.530  -1.625   0.782  H4   UP4  25  
UP4  H5   H5   H   0  1  N  N  N  -30.298  39.206  11.707   5.753  -0.199   0.053  H5   UP4  26  
UP4  H6   H6   H   0  1  N  N  N  -28.511  39.026  11.675   5.801  -0.379   1.823  H6   UP4  27  
UP4  H7   H7   H   0  1  N  N  N  -28.030  39.562  14.636   4.408  -2.127   2.940  H7   UP4  28  
UP4  H8   H8   H   0  1  N  N  N  -27.105  40.257  13.261   3.368  -3.193   1.965  H8   UP4  29  
UP4  H9   H9   H   0  1  N  N  N  -27.843  41.343  14.487   5.138  -3.373   1.898  H9   UP4  30  
UP4  H10  H10  H   0  1  N  N  N  -31.383  38.727  17.791  -0.718  -1.152  -0.996  H10  UP4  31  
UP4  H11  H11  H   0  1  N  N  N  -31.095  34.513  18.512  -4.909  -1.394  -0.238  H11  UP4  32  
UP4  H12  H12  H   0  1  N  N  N  -34.245  36.046  16.054  -2.669   1.886   1.317  H12  UP4  33  
UP4  H13  H13  H   0  1  N  N  N  -31.818  38.682  14.870   0.819  -0.188  -0.712  H13  UP4  34  
UP4  H14  H14  H   0  1  N  N  N  -35.423  38.994  12.660   3.398   3.835  -1.873  H14  UP4  35  
UP4  H15  H15  H   0  1  N  N  N  -32.000  41.739  13.038   3.196  -0.192  -1.133  H15  UP4  36  
UP4  H16  H16  H   0  1  N  N  N  -31.827  40.023  12.538   4.236   0.874  -0.158  H16  UP4  37  
UP4  H17  H17  H   0  1  N  N  N  -29.039  42.576  12.692   5.070  -3.121  -0.586  H17  UP4  38  
UP4  H18  H18  H   0  1  N  N  N  -28.266  41.499  11.480   3.301  -2.941  -0.520  H18  UP4  39  
UP4  H19  H19  H   0  1  N  N  N  -30.053  41.679  11.512   4.293  -1.695  -1.315  H19  UP4  40  
#   #
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
UP4  C8   C6   SING  N  N   1  
UP4  C7   C6   SING  N  N   2  
UP4  O1   C3   DOUB  N  N   3  
UP4  C6   C9   SING  N  N   4  
UP4  C6   C5   SING  N  N   5  
UP4  O    C3   SING  N  N   6  
UP4  C3   C2   SING  N  N   7  
UP4  C4   C5   SING  N  N   8  
UP4  C4   C2   SING  N  N   9  
UP4  C2   N    SING  N  N  10  
UP4  N    C1   SING  N  N  11  
UP4  C1   O2   DOUB  N  N  12  
UP4  C1   C    SING  N  N  13  
UP4  C14  C    DOUB  Y  N  14  
UP4  C14  C13  SING  Y  N  15  
UP4  C    C10  SING  Y  N  16  
UP4  CL   C13  SING  N  N  17  
UP4  C13  C12  DOUB  Y  N  18  
UP4  C10  C11  DOUB  Y  N  19  
UP4  C12  C11  SING  Y  N  20  
UP4  C11  CL1  SING  N  N  21  
UP4  C2   H1   SING  N  N  22  
UP4  C5   H2   SING  N  N  23  
UP4  C5   H3   SING  N  N  24  
UP4  C7   H4   SING  N  N  25  
UP4  C7   H5   SING  N  N  26  
UP4  C7   H6   SING  N  N  27  
UP4  C9   H7   SING  N  N  28  
UP4  C9   H8   SING  N  N  29  
UP4  C9   H9   SING  N  N  30  
UP4  C10  H10  SING  N  N  31  
UP4  C12  H11  SING  N  N  32  
UP4  C14  H12  SING  N  N  33  
UP4  N    H13  SING  N  N  34  
UP4  O    H14  SING  N  N  35  
UP4  C4   H15  SING  N  N  36  
UP4  C4   H16  SING  N  N  37  
UP4  C8   H17  SING  N  N  38  
UP4  C8   H18  SING  N  N  39  
UP4  C8   H19  SING  N  N  40  
#   #
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
UP4  SMILES            ACDLabs               12.01  "C(NC(c1cc(Cl)cc(Cl)c1)=O)(C(=O)O)CCC(C)(C)C"  
UP4  InChI             InChI                 1.03   "InChI=1S/C15H19Cl2NO3/c1-15(2,3)5-4-12(14(20)21)18-13(19)9-6-10(16)8-11(17)7-9/h6-8,12H,4-5H2,1-3H3,(H,18,19)(H,20,21)/t12-/m0/s1"  
UP4  InChIKey          InChI                 1.03   GTMNLKRWZVHZAV-LBPRGKRZSA-N  
UP4  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O"  
UP4  SMILES            CACTVS                3.385  "CC(C)(C)CC[CH](NC(=O)c1cc(Cl)cc(Cl)c1)C(O)=O"  
UP4  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)CC[C@@H](C(=O)O)NC(=O)c1cc(cc(c1)Cl)Cl"  
UP4  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)CCC(C(=O)O)NC(=O)c1cc(cc(c1)Cl)Cl"  
#   #
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
UP4  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine"  
UP4  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-[[3,5-bis(chloranyl)phenyl]carbonylamino]-5,5-dimethyl-hexanoic 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
UP4  "Create component"  2020-05-26  RCSB  
UP4  "Initial release"   2020-08-12  RCSB  
##
