data_UZM
#

_chem_comp.id                                   UZM
_chem_comp.name                                 "(3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H18 Cl2 N2 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-09
_chem_comp.pdbx_modified_date                   2020-09-18
_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                       365.275
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UZM
_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       6XCE
_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
UZM  C11   C1   C   0  1  Y  N  N   0.650  -10.723  22.831   3.253   1.635  -1.524  C11   UZM   1  
UZM  C12   C2   C   0  1  Y  N  N   1.758  -10.378  22.076   2.063   0.954  -1.346  C12   UZM   2  
UZM  C13   C3   C   0  1  N  N  N   3.303   -9.666  19.722   0.407  -1.519  -0.836  C13   UZM   3  
UZM  C14   C4   C   0  1  N  N  N   4.672  -10.325  19.553   1.486  -2.490  -0.428  C14   UZM   4  
UZM  C20   C5   C   0  1  N  N  N   6.283   -4.711  19.435  -5.634   0.799  -0.182  C20   UZM   5  
UZM  C19   C6   C   0  1  N  N  N   6.607   -5.725  20.527  -4.462  -0.127   0.152  C19   UZM   6  
UZM  C02   C7   C   0  1  N  N  N   5.332   -7.493  21.710  -2.028  -0.075   0.066  C02   UZM   7  
UZM  C03   C8   C   0  1  N  N  N   4.487   -8.764  21.750  -0.730   0.625  -0.244  C03   UZM   8  
UZM  C04   C9   C   0  1  N  N  S   3.217   -8.706  20.908   0.442  -0.301   0.089  C04   UZM   9  
UZM  C05   C10  C   0  1  Y  N  N   1.988   -9.053  21.740   1.739   0.440  -0.105  C05   UZM  10  
UZM  C06   C11  C   0  1  Y  N  N   1.100   -8.071  22.156   2.607   0.606   0.961  C06   UZM  11  
UZM  C08   C12  C   0  1  Y  N  N  -0.009   -8.419  22.911   3.798   1.286   0.783  C08   UZM  12  
UZM  C09   C13  C   0  1  Y  N  N  -0.237   -9.744  23.248   4.121   1.801  -0.460  C09   UZM  13  
UZM  C21   C14  C   0  1  N  N  N   7.457   -3.753  19.234  -6.951   0.088   0.133  C21   UZM  14  
UZM  N15   N1   N   0  1  N  N  N   4.958  -11.648  20.080   1.645  -3.644  -1.105  N15   UZM  15  
UZM  N18   N2   N   0  1  N  N  N   5.802   -6.931  20.458  -3.201   0.553  -0.150  N18   UZM  16  
UZM  O01   O1   O   0  1  N  N  N   5.611   -6.947  22.724  -2.017  -1.203   0.510  O01   UZM  17  
UZM  O16   O2   O   0  1  N  N  N   3.982  -12.375  20.775   2.659  -4.556  -0.722  O16   UZM  18  
UZM  O17   O3   O   0  1  N  N  N   5.523   -9.753  18.973   2.210  -2.232   0.510  O17   UZM  19  
UZM  S22   S1   S   0  1  N  N  N   6.993   -2.350  18.180  -8.340   1.186  -0.262  S22   UZM  20  
UZM  CL07  CL1  CL  0  0  N  N  N   1.371   -6.357  21.738   2.200  -0.039   2.520  CL07  UZM  21  
UZM  CL10  CL2  CL  0  0  N  N  N  -1.671  -10.185  24.219   5.619   2.649  -0.686  CL10  UZM  22  
UZM  H1    H1   H   0  1  N  N  N   0.477  -11.756  23.095   3.507   2.033  -2.496  H1    UZM  23  
UZM  H2    H2   H   0  1  N  N  N   2.445  -11.144  21.748   1.385   0.825  -2.177  H2    UZM  24  
UZM  H3    H3   H   0  1  N  N  N   3.074   -9.104  18.805   0.576  -1.200  -1.864  H3    UZM  25  
UZM  H4    H4   H   0  1  N  N  N   2.553  -10.458  19.863  -0.565  -2.005  -0.761  H4    UZM  26  
UZM  H5    H5   H   0  1  N  N  N   5.392   -4.136  19.727  -5.559   1.708   0.415  H5    UZM  27  
UZM  H6    H6   H   0  1  N  N  N   6.084   -5.243  18.493  -5.603   1.056  -1.241  H6    UZM  28  
UZM  H7    H7   H   0  1  N  N  N   7.666   -6.008  20.435  -4.492  -0.384   1.210  H7    UZM  29  
UZM  H8    H8   H   0  1  N  N  N   6.438   -5.249  21.504  -4.537  -1.036  -0.445  H8    UZM  30  
UZM  H9    H9   H   0  1  N  N  N   4.198   -8.952  22.795  -0.700   0.882  -1.303  H9    UZM  31  
UZM  H10   H10  H   0  1  N  N  N   5.104   -9.598  21.384  -0.655   1.534   0.352  H10   UZM  32  
UZM  H11   H11  H   0  1  N  N  N   3.100   -7.683  20.521   0.362  -0.629   1.125  H11   UZM  33  
UZM  H12   H12  H   0  1  N  N  N  -0.698   -7.655  23.238   4.475   1.416   1.614  H12   UZM  34  
UZM  H13   H13  H   0  1  N  N  N   8.287   -4.298  18.760  -7.026  -0.821  -0.464  H13   UZM  35  
UZM  H14   H14  H   0  1  N  N  N   7.781   -3.373  20.214  -6.982  -0.169   1.192  H14   UZM  36  
UZM  H15   H15  H   0  1  N  N  N   5.865  -12.046  19.945   1.066  -3.850  -1.856  H15   UZM  37  
UZM  H16   H16  H   0  1  N  N  N   5.580   -7.358  19.581  -3.209   1.456  -0.505  H16   UZM  38  
UZM  H17   H17  H   0  1  N  N  N   4.342  -13.212  21.044   2.696  -5.354  -1.267  H17   UZM  39  
UZM  H18   H18  H   0  1  N  N  N   8.100   -1.670  18.132  -9.414   0.444   0.059  H18   UZM  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
UZM  S22   C21   SING  N  N   1  
UZM  O17   C14   DOUB  N  N   2  
UZM  C21   C20   SING  N  N   3  
UZM  C20   C19   SING  N  N   4  
UZM  C14   C13   SING  N  N   5  
UZM  C14   N15   SING  N  N   6  
UZM  C13   C04   SING  N  N   7  
UZM  N15   O16   SING  N  N   8  
UZM  N18   C19   SING  N  N   9  
UZM  N18   C02   SING  N  N  10  
UZM  C04   C05   SING  N  N  11  
UZM  C04   C03   SING  N  N  12  
UZM  C02   C03   SING  N  N  13  
UZM  C02   O01   DOUB  N  N  14  
UZM  CL07  C06   SING  N  N  15  
UZM  C05   C12   DOUB  Y  N  16  
UZM  C05   C06   SING  Y  N  17  
UZM  C12   C11   SING  Y  N  18  
UZM  C06   C08   DOUB  Y  N  19  
UZM  C11   C09   DOUB  Y  N  20  
UZM  C08   C09   SING  Y  N  21  
UZM  C09   CL10  SING  N  N  22  
UZM  C11   H1    SING  N  N  23  
UZM  C12   H2    SING  N  N  24  
UZM  C13   H3    SING  N  N  25  
UZM  C13   H4    SING  N  N  26  
UZM  C20   H5    SING  N  N  27  
UZM  C20   H6    SING  N  N  28  
UZM  C19   H7    SING  N  N  29  
UZM  C19   H8    SING  N  N  30  
UZM  C03   H9    SING  N  N  31  
UZM  C03   H10   SING  N  N  32  
UZM  C04   H11   SING  N  N  33  
UZM  C08   H12   SING  N  N  34  
UZM  C21   H13   SING  N  N  35  
UZM  C21   H14   SING  N  N  36  
UZM  N15   H15   SING  N  N  37  
UZM  N18   H16   SING  N  N  38  
UZM  O16   H17   SING  N  N  39  
UZM  S22   H18   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
UZM  SMILES            ACDLabs               12.01  "c1c(cc(c(c1)C(CC(NO)=O)CC(=O)NCCCS)Cl)Cl"  
UZM  InChI             InChI                 1.03   "InChI=1S/C14H18Cl2N2O3S/c15-10-2-3-11(12(16)8-10)9(7-14(20)18-21)6-13(19)17-4-1-5-22/h2-3,8-9,21-22H,1,4-7H2,(H,17,19)(H,18,20)/t9-/m0/s1"  
UZM  InChIKey          InChI                 1.03   IGKGDGVXYQXVLZ-VIFPVBQESA-N  
UZM  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)C[C@H](CC(=O)NCCCS)c1ccc(Cl)cc1Cl"  
UZM  SMILES            CACTVS                3.385  "ONC(=O)C[CH](CC(=O)NCCCS)c1ccc(Cl)cc1Cl"  
UZM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cl)Cl)[C@@H](CC(=O)NCCCS)CC(=O)NO"  
UZM  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cl)Cl)C(CC(=O)NCCCS)CC(=O)NO"  
#   #
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
UZM  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-(3-sulfanylpropyl)pentanediamide"  
UZM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S})-3-(2,4-dichlorophenyl)-~{N}-oxidanyl-~{N}'-(3-sulfanylpropyl)pentanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UZM  "Create component"  2020-06-09  RCSB  
UZM  "Initial release"   2020-09-23  RCSB  
##
