data_GJT
#

_chem_comp.id                                   GJT
_chem_comp.name                                 "(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H26 N4 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-09-19
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       366.412
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GJT
_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       6HP0
_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
GJT  N1   N1   N  0  1  N  N  N  43.242   0.588  22.674  -0.108  -1.785  -0.411  N1   GJT   1  
GJT  N3   N2   N  0  1  Y  N  N  45.165   3.893  20.543  -4.050  -1.160  -1.115  N3   GJT   2  
GJT  C4   C1   C  0  1  N  N  N  44.304  -3.356  24.037   4.728  -0.664   1.104  C4   GJT   3  
GJT  C5   C2   C  0  1  N  N  N  45.119  -2.241  24.724   4.766   0.763   1.655  C5   GJT   4  
GJT  C6   C3   C  0  1  N  N  R  43.098  -1.376  21.211   1.474   0.084  -0.396  C6   GJT   5  
GJT  C7   C4   C  0  1  N  N  N  43.138  -1.818  19.780   1.577   1.578  -0.294  C7   GJT   6  
GJT  C8   C5   C  0  1  N  N  N  43.147  -0.989  18.721   0.536   2.385  -0.291  C8   GJT   7  
GJT  C10  C6   C  0  1  N  N  S  43.110   1.000  20.225  -0.932   0.472  -0.893  C10  GJT   8  
GJT  C13  C7   C  0  1  N  N  N  43.626   1.497  24.904   0.091  -4.193   0.121  C13  GJT   9  
GJT  C15  C8   C  0  1  Y  N  N  44.101   4.313  21.268  -4.275  -0.472   0.011  C15  GJT  10  
GJT  C17  C9   C  0  1  N  N  N  42.897  -1.578  17.373   0.782   3.830  -0.195  C17  GJT  11  
GJT  C1   C10  C  0  1  N  N  N  42.311  -5.051  22.081   2.787  -2.187  -1.850  C1   GJT  12  
GJT  C2   C11  C  0  1  N  N  N  41.988  -3.765  22.891   3.737  -2.141  -0.651  C2   GJT  13  
GJT  C3   C12  C  0  1  N  N  N  43.169  -2.821  23.162   3.688  -0.750  -0.016  C3   GJT  14  
GJT  O1   O1   O  0  1  N  N  N  43.854  -2.324  21.980   2.386  -0.518   0.524  O1   GJT  15  
GJT  C9   C13  C  0  1  N  N  N  43.533   0.450  18.890  -0.886   1.913  -0.381  C9   GJT  16  
GJT  C11  C14  C  0  1  N  N  R  43.611   0.059  21.375   0.049  -0.369  -0.068  C11  GJT  17  
GJT  C12  C15  C  0  1  N  N  N  44.126   1.122  23.548   0.258  -2.736   0.471  C12  GJT  18  
GJT  O2   O2   O  0  1  N  N  N  45.293   1.277  23.255   0.721  -2.421   1.546  O2   GJT  19  
GJT  N2   N3   N  0  1  Y  N  N  43.601   2.367  20.431  -2.287  -0.061  -0.741  N2   GJT  20  
GJT  C14  C16  C  0  1  Y  N  N  43.098   3.375  21.158  -3.149   0.237   0.259  C14  GJT  21  
GJT  C16  C17  C  0  1  N  N  N  44.079   5.661  21.901  -5.534  -0.484   0.838  C16  GJT  22  
GJT  O3   O3   O  0  1  N  N  N  42.720   6.070  21.977  -5.374   0.385   1.961  O3   GJT  23  
GJT  N4   N4   N  0  1  Y  N  N  44.879   2.684  20.094  -2.864  -0.895  -1.535  N4   GJT  24  
GJT  O4   O4   O  0  1  N  N  N  42.798  -0.823  16.342   1.920   4.250  -0.120  O4   GJT  25  
GJT  O5   O5   O  0  1  N  N  N  42.737  -2.825  17.274  -0.255   4.691  -0.189  O5   GJT  26  
GJT  H1   H1   H  0  1  N  N  N  42.278   0.556  22.939  -0.479  -2.038  -1.271  H1   GJT  27  
GJT  H2   H2   H  0  1  N  N  N  43.871  -4.002  24.815   5.709  -0.928   0.710  H2   GJT  28  
GJT  H3   H3   H  0  1  N  N  N  44.983  -3.947  23.405   4.459  -1.355   1.903  H3   GJT  29  
GJT  H4   H4   H  0  1  N  N  N  45.915  -2.691  25.335   5.507   0.824   2.453  H4   GJT  30  
GJT  H5   H5   H  0  1  N  N  N  45.568  -1.590  23.959   5.035   1.454   0.857  H5   GJT  31  
GJT  H6   H6   H  0  1  N  N  N  44.455  -1.646  25.368   3.785   1.026   2.050  H6   GJT  32  
GJT  H7   H7   H  0  1  N  N  N  42.051  -1.398  21.547   1.727  -0.225  -1.410  H7   GJT  33  
GJT  H9   H9   H  0  1  N  N  N  43.161  -2.880  19.585   2.561   2.016  -0.219  H9   GJT  34  
GJT  H11  H11  H  0  1  N  N  N  42.011   1.010  20.261  -0.644   0.445  -1.944  H11  GJT  35  
GJT  H12  H12  H  0  1  N  N  N  44.457   1.897  25.504   0.995  -4.555  -0.368  H12  GJT  36  
GJT  H13  H13  H  0  1  N  N  N  42.842   2.262  24.807  -0.086  -4.767   1.030  H13  GJT  37  
GJT  H14  H14  H  0  1  N  N  N  43.211   0.608  25.400  -0.758  -4.309  -0.553  H14  GJT  38  
GJT  H15  H15  H  0  1  N  N  N  41.393  -5.643  21.951   3.092  -1.442  -2.584  H15  GJT  39  
GJT  H16  H16  H  0  1  N  N  N  42.710  -4.772  21.094   2.822  -3.178  -2.302  H16  GJT  40  
GJT  H17  H17  H  0  1  N  N  N  43.059  -5.648  22.624   1.771  -1.975  -1.517  H17  GJT  41  
GJT  H18  H18  H  0  1  N  N  N  41.227  -3.199  22.334   3.432  -2.886   0.083  H18  GJT  42  
GJT  H19  H19  H  0  1  N  N  N  41.576  -4.075  23.863   4.753  -2.353  -0.984  H19  GJT  43  
GJT  H20  H20  H  0  1  N  N  N  42.754  -1.950  23.690   3.907   0.003  -0.773  H20  GJT  44  
GJT  H21  H21  H  0  1  N  N  N  44.626   0.536  18.802  -1.345   1.960   0.606  H21  GJT  45  
GJT  H22  H22  H  0  1  N  N  N  43.053   1.041  18.096  -1.438   2.558  -1.065  H22  GJT  46  
GJT  H23  H23  H  0  1  N  N  N  44.709   0.027  21.310  -0.146  -0.223   0.994  H23  GJT  47  
GJT  H24  H24  H  0  1  N  N  N  42.104   3.439  21.575  -2.973   0.905   1.089  H24  GJT  48  
GJT  H25  H25  H  0  1  N  N  N  44.514   5.610  22.910  -6.372  -0.141   0.230  H25  GJT  49  
GJT  H26  H26  H  0  1  N  N  N  44.653   6.373  21.290  -5.730  -1.497   1.188  H26  GJT  50  
GJT  H27  H27  H  0  1  N  N  N  42.670   6.930  22.378  -6.148   0.428   2.540  H27  GJT  51  
GJT  H28  H28  H  0  1  N  N  N  42.549  -3.050  16.370  -0.044   5.633  -0.124  H28  GJT  52  
#   #
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
GJT  O4   C17  DOUB  N  N   1  
GJT  O5   C17  SING  N  N   2  
GJT  C17  C8   SING  N  N   3  
GJT  C8   C9   SING  N  N   4  
GJT  C8   C7   DOUB  N  N   5  
GJT  C9   C10  SING  N  N   6  
GJT  C7   C6   SING  N  N   7  
GJT  N4   N2   SING  Y  N   8  
GJT  N4   N3   DOUB  Y  N   9  
GJT  C10  N2   SING  N  N  10  
GJT  C10  C11  SING  N  N  11  
GJT  N2   C14  SING  Y  N  12  
GJT  N3   C15  SING  Y  N  13  
GJT  C14  C15  DOUB  Y  N  14  
GJT  C6   C11  SING  N  N  15  
GJT  C6   O1   SING  N  N  16  
GJT  C15  C16  SING  N  N  17  
GJT  C11  N1   SING  N  N  18  
GJT  C16  O3   SING  N  N  19  
GJT  O1   C3   SING  N  N  20  
GJT  C1   C2   SING  N  N  21  
GJT  N1   C12  SING  N  N  22  
GJT  C2   C3   SING  N  N  23  
GJT  C3   C4   SING  N  N  24  
GJT  O2   C12  DOUB  N  N  25  
GJT  C12  C13  SING  N  N  26  
GJT  C4   C5   SING  N  N  27  
GJT  N1   H1   SING  N  N  28  
GJT  C4   H2   SING  N  N  29  
GJT  C4   H3   SING  N  N  30  
GJT  C5   H4   SING  N  N  31  
GJT  C5   H5   SING  N  N  32  
GJT  C5   H6   SING  N  N  33  
GJT  C6   H7   SING  N  N  34  
GJT  C7   H9   SING  N  N  35  
GJT  C10  H11  SING  N  N  36  
GJT  C13  H12  SING  N  N  37  
GJT  C13  H13  SING  N  N  38  
GJT  C13  H14  SING  N  N  39  
GJT  C1   H15  SING  N  N  40  
GJT  C1   H16  SING  N  N  41  
GJT  C1   H17  SING  N  N  42  
GJT  C2   H18  SING  N  N  43  
GJT  C2   H19  SING  N  N  44  
GJT  C3   H20  SING  N  N  45  
GJT  C9   H21  SING  N  N  46  
GJT  C9   H22  SING  N  N  47  
GJT  C11  H23  SING  N  N  48  
GJT  C14  H24  SING  N  N  49  
GJT  C16  H25  SING  N  N  50  
GJT  C16  H26  SING  N  N  51  
GJT  O3   H27  SING  N  N  52  
GJT  O5   H28  SING  N  N  53  
#   #
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
GJT  InChI             InChI                 1.03   "InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1"  
GJT  InChIKey          InChI                 1.03   IPVDZUUVRPUAMB-ARFHVFGLSA-N  
GJT  SMILES_CANONICAL  CACTVS                3.385  "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O"  
GJT  SMILES            CACTVS                3.385  "CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O"  
GJT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CO)C(=O)O"  
GJT  SMILES            "OpenEye OEToolkits"  2.0.6  "CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          GJT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic 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
GJT  "Create component"  2018-09-19  RCSB  
GJT  "Initial release"   2019-09-11  RCSB  
##
