data_0LY
#

_chem_comp.id                                   0LY
_chem_comp.name                                 "N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H24 Br N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        NBD-557
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-02-27
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       382.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    0LY
_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       4DVR
_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
0LY  C2   C2   C   0  1  Y  N  N  36.078  21.220  89.965   5.088  -0.039   0.034  C2   0LY   1  
0LY  C7   C7   C   0  1  Y  N  N  37.360  21.305  90.473   4.670  -1.350   0.187  C7   0LY   2  
0LY  C6   C6   C   0  1  Y  N  N  38.337  21.926  89.715   3.333  -1.630   0.389  C6   0LY   3  
0LY  C5   C5   C   0  1  Y  N  N  38.055  22.461  88.452   2.407  -0.595   0.440  C5   0LY   4  
0LY  N8   N8   N   0  1  N  N  N  39.059  23.104  87.660   1.054  -0.876   0.646  N8   0LY   5  
0LY  C9   C9   C   0  1  N  N  N  40.359  22.629  87.504   0.111  -0.105   0.069  C9   0LY   6  
0LY  O23  O23  O   0  1  N  N  N  40.786  21.606  88.027   0.434   0.773  -0.705  O23  0LY   7  
0LY  C10  C10  C   0  1  N  N  N  41.313  23.453  86.603  -1.332  -0.331   0.382  C10  0LY   8  
0LY  O22  O22  O   0  1  N  N  N  40.937  24.479  86.057  -1.656  -1.209   1.155  O22  0LY   9  
0LY  N11  N11  N   0  1  N  N  N  42.580  22.930  86.490  -2.276   0.440  -0.195  N11  0LY  10  
0LY  C12  C12  C   0  1  N  N  N  43.656  23.545  85.684  -3.694   0.218   0.112  C12  0LY  11  
0LY  C17  C17  C   0  1  N  N  N  45.051  22.998  86.025  -4.469   1.514  -0.123  C17  0LY  12  
0LY  C16  C16  C   0  1  N  N  N  46.144  23.312  84.986  -5.953   1.307   0.167  C16  0LY  13  
0LY  C21  C21  C   0  1  N  N  N  47.407  22.540  85.396  -6.708   2.546  -0.363  C21  0LY  14  
0LY  C20  C20  C   0  1  N  N  N  46.533  24.804  85.070  -6.177   1.254   1.683  C20  0LY  15  
0LY  N15  N15  N   0  1  N  N  N  45.745  22.907  83.593  -6.498   0.133  -0.483  N15  0LY  16  
0LY  C14  C14  C   0  1  N  N  N  44.317  22.544  83.331  -5.731  -1.093  -0.538  C14  0LY  17  
0LY  C19  C19  C   0  1  N  N  N  44.028  22.830  81.848  -5.881  -1.900   0.757  C19  0LY  18  
0LY  C18  C18  C   0  1  N  N  N  43.976  21.041  83.490  -6.291  -1.962  -1.686  C18  0LY  19  
0LY  C13  C13  C   0  1  N  N  N  43.359  23.428  84.165  -4.249  -0.857  -0.822  C13  0LY  20  
0LY  C4   C4   C   0  1  Y  N  N  36.734  22.357  87.966   2.830   0.719   0.287  C4   0LY  21  
0LY  C3   C3   C   0  1  Y  N  N  35.757  21.734  88.731   4.169   0.994   0.089  C3   0LY  22  
0LY  BR   BR   BR  0  0  N  N  N  34.716  20.351  91.032   6.919   0.340  -0.243  BR   0LY  23  
0LY  H1   H1   H   0  1  N  N  N  37.595  20.894  91.444   5.390  -2.154   0.147  H1   0LY  24  
0LY  H2   H2   H   0  1  N  N  N  39.341  22.000  90.107   3.007  -2.653   0.508  H2   0LY  25  
0LY  H3   H3   H   0  1  N  N  N  38.811  23.950  87.188   0.793  -1.626   1.203  H3   0LY  26  
0LY  H4   H4   H   0  1  N  N  N  42.785  22.084  86.982  -2.017   1.141  -0.813  H4   0LY  27  
0LY  H5   H5   H   0  1  N  N  N  43.671  24.619  85.919  -3.786  -0.096   1.149  H5   0LY  28  
0LY  H6   H6   H   0  1  N  N  N  44.975  21.905  86.121  -4.076   2.295   0.533  H6   0LY  29  
0LY  H7   H7   H   0  1  N  N  N  45.361  23.430  86.988  -4.342   1.829  -1.161  H7   0LY  30  
0LY  H8   H8   H   0  1  N  N  N  47.702  22.833  86.414  -6.314   3.443   0.114  H8   0LY  31  
0LY  H9   H9   H   0  1  N  N  N  47.201  21.460  85.371  -6.574   2.619  -1.443  H9   0LY  32  
0LY  H10  H10  H   0  1  N  N  N  48.223  22.774  84.696  -7.770   2.450  -0.135  H10  0LY  33  
0LY  H11  H11  H   0  1  N  N  N  46.816  25.052  86.104  -7.244   1.170   1.890  H11  0LY  34  
0LY  H12  H12  H   0  1  N  N  N  47.383  24.999  84.400  -5.658   0.389   2.097  H12  0LY  35  
0LY  H13  H13  H   0  1  N  N  N  45.677  25.424  84.766  -5.788   2.164   2.139  H13  0LY  36  
0LY  H14  H14  H   0  1  N  N  N  46.300  22.113  83.347  -6.946   0.349  -1.361  H14  0LY  37  
0LY  H16  H16  H   0  1  N  N  N  44.242  23.887  81.629  -5.321  -2.831   0.672  H16  0LY  38  
0LY  H17  H17  H   0  1  N  N  N  44.665  22.190  81.220  -5.496  -1.319   1.594  H17  0LY  39  
0LY  H18  H18  H   0  1  N  N  N  42.970  22.618  81.633  -6.935  -2.124   0.925  H18  0LY  40  
0LY  H19  H19  H   0  1  N  N  N  44.152  20.733  84.531  -6.202  -1.422  -2.628  H19  0LY  41  
0LY  H20  H20  H   0  1  N  N  N  42.920  20.876  83.232  -5.727  -2.893  -1.746  H20  0LY  42  
0LY  H21  H21  H   0  1  N  N  N  44.614  20.447  82.819  -7.341  -2.186  -1.494  H21  0LY  43  
0LY  H22  H22  H   0  1  N  N  N  43.389  24.443  83.741  -4.125  -0.535  -1.859  H22  0LY  44  
0LY  H23  H23  H   0  1  N  N  N  42.345  23.015  84.055  -3.697  -1.787  -0.674  H23  0LY  45  
0LY  H24  H24  H   0  1  N  N  N  36.483  22.763  86.997   2.113   1.526   0.326  H24  0LY  46  
0LY  H25  H25  H   0  1  N  N  N  34.747  21.653  88.357   4.498   2.016  -0.030  H25  0LY  47  
#   #
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
0LY  C19  C14  SING  N  N   1  
0LY  C14  C18  SING  N  N   2  
0LY  C14  N15  SING  N  N   3  
0LY  C14  C13  SING  N  N   4  
0LY  N15  C16  SING  N  N   5  
0LY  C13  C12  SING  N  N   6  
0LY  C16  C20  SING  N  N   7  
0LY  C16  C21  SING  N  N   8  
0LY  C16  C17  SING  N  N   9  
0LY  C12  C17  SING  N  N  10  
0LY  C12  N11  SING  N  N  11  
0LY  O22  C10  DOUB  N  N  12  
0LY  N11  C10  SING  N  N  13  
0LY  C10  C9   SING  N  N  14  
0LY  C9   N8   SING  N  N  15  
0LY  C9   O23  DOUB  N  N  16  
0LY  N8   C5   SING  N  N  17  
0LY  C4   C5   DOUB  Y  N  18  
0LY  C4   C3   SING  Y  N  19  
0LY  C5   C6   SING  Y  N  20  
0LY  C3   C2   DOUB  Y  N  21  
0LY  C6   C7   DOUB  Y  N  22  
0LY  C2   C7   SING  Y  N  23  
0LY  C2   BR   SING  N  N  24  
0LY  C7   H1   SING  N  N  25  
0LY  C6   H2   SING  N  N  26  
0LY  N8   H3   SING  N  N  27  
0LY  N11  H4   SING  N  N  28  
0LY  C12  H5   SING  N  N  29  
0LY  C17  H6   SING  N  N  30  
0LY  C17  H7   SING  N  N  31  
0LY  C21  H8   SING  N  N  32  
0LY  C21  H9   SING  N  N  33  
0LY  C21  H10  SING  N  N  34  
0LY  C20  H11  SING  N  N  35  
0LY  C20  H12  SING  N  N  36  
0LY  C20  H13  SING  N  N  37  
0LY  N15  H14  SING  N  N  38  
0LY  C19  H16  SING  N  N  39  
0LY  C19  H17  SING  N  N  40  
0LY  C19  H18  SING  N  N  41  
0LY  C18  H19  SING  N  N  42  
0LY  C18  H20  SING  N  N  43  
0LY  C18  H21  SING  N  N  44  
0LY  C13  H22  SING  N  N  45  
0LY  C13  H23  SING  N  N  46  
0LY  C4   H24  SING  N  N  47  
0LY  C3   H25  SING  N  N  48  
#   #
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
0LY  SMILES            ACDLabs               12.01  "Brc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C"  
0LY  InChI             InChI                 1.03   "InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)"  
0LY  InChIKey          InChI                 1.03   QQRFLGRIDNNARB-UHFFFAOYSA-N  
0LY  SMILES_CANONICAL  CACTVS                3.370  "CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2"  
0LY  SMILES            CACTVS                3.370  "CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2"  
0LY  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C"  
0LY  SMILES            "OpenEye OEToolkits"  1.7.6  "CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C"  
#   #
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
0LY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide"  
0LY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
0LY  "Create component"  2012-02-27  RCSB  
0LY  "Initial release"   2013-02-22  RCSB  
0LY  "Modify synonyms"   2014-12-10  RCSB  
0LY  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     0LY
_pdbx_chem_comp_synonyms.name        NBD-557
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
