data_JJW
#

_chem_comp.id                                   JJW
_chem_comp.name                                 "(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H24 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-06
_chem_comp.pdbx_modified_date                   2019-06-28
_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                       348.397
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JJW
_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       6QWI
_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
JJW  C10  C1   C  0  1  Y  N  N  34.768   -3.983  56.169   3.053   1.230   1.143  C10  JJW   1  
JJW  C13  C2   C  0  1  N  N  N  35.091   -7.349  54.736   5.535  -0.060  -1.224  C13  JJW   2  
JJW  C15  C3   C  0  1  N  N  N  35.153   -8.612  51.156   8.837  -1.127   0.140  C15  JJW   3  
JJW  C17  C4   C  0  1  N  N  S  38.952   -1.425  62.707  -4.913  -0.021   0.001  C17  JJW   4  
JJW  C11  C5   C  0  1  Y  N  N  35.254   -5.284  56.069   3.643   0.662   0.022  C11  JJW   5  
JJW  C12  C6   C  0  1  Y  N  N  36.337   -5.703  56.885   2.855   0.225  -1.034  C12  JJW   6  
JJW  C14  C7   C  0  1  N  N  N  34.443   -7.789  53.399   7.059  -0.120  -1.114  C14  JJW   7  
JJW  C16  C8   C  0  1  N  N  N  34.932  -10.134  50.914   9.111  -2.086   1.300  C16  JJW   8  
JJW  C01  C9   C  0  1  N  N  N  39.327   -1.136  61.264  -3.992   0.796  -0.908  C01  JJW   9  
JJW  N01  N1   N  0  1  N  N  N  37.844   -0.416  62.923  -4.374  -1.393   0.184  N01  JJW  10  
JJW  O01  O1   O  0  1  N  N  N  40.598   -2.121  64.541  -7.232   0.720  -0.173  O01  JJW  11  
JJW  C02  C10  C  0  1  Y  N  N  35.335   -3.070  57.071   1.682   1.362   1.211  C02  JJW  12  
JJW  N02  N2   N  0  1  Y  N  N  38.182   -1.406  60.272  -2.709   1.014  -0.235  N02  JJW  13  
JJW  O02  O2   O  0  1  N  N  N  38.708   -1.676  66.034  -7.927  -1.634   0.463  O02  JJW  14  
JJW  C03  C11  C  0  1  N  N  N  37.282   -0.658  64.220  -5.556  -2.198   0.589  C03  JJW  15  
JJW  N03  N3   N  0  1  Y  N  N  37.183   -0.740  59.800  -2.551   1.540   0.928  N03  JJW  16  
JJW  O03  O3   O  0  1  N  N  N  34.546   -6.078  55.094   4.995   0.533  -0.041  O03  JJW  17  
JJW  C04  C12  C  0  1  N  N  R  38.702   -0.724  64.969  -6.710  -1.661  -0.285  C04  JJW  18  
JJW  N04  N4   N  0  1  Y  N  N  36.426   -1.306  58.947  -1.302   1.590   1.233  N04  JJW  19  
JJW  O04  O4   O  0  1  N  N  N  35.414   -8.338  52.523   7.426  -0.999  -0.049  O04  JJW  20  
JJW  C05  C13  C  0  1  N  N  S  39.772   -1.060  63.921  -6.287  -0.229  -0.672  C05  JJW  21  
JJW  C06  C14  C  0  1  Y  N  N  36.920   -4.808  57.808   1.483   0.355  -0.972  C06  JJW  22  
JJW  C07  C15  C  0  1  Y  N  N  36.410   -3.469  57.911   0.889   0.930   0.150  C07  JJW  23  
JJW  C08  C16  C  0  1  Y  N  N  36.904   -2.524  58.751  -0.587   1.070   0.220  C08  JJW  24  
JJW  C09  C17  C  0  1  Y  N  N  38.145   -2.749  59.619  -1.492   0.691  -0.729  C09  JJW  25  
JJW  H1   H1   H  0  1  N  N  N  33.944   -3.673  55.544   3.669   1.564   1.965  H1   JJW  26  
JJW  H2   H2   H  0  1  N  N  N  34.865   -8.086  55.521   5.256   0.539  -2.091  H2   JJW  27  
JJW  H3   H3   H  0  1  N  N  N  36.181   -7.266  54.613   5.139  -1.069  -1.338  H3   JJW  28  
JJW  H4   H4   H  0  1  N  N  N  36.009   -8.274  50.553   9.263  -0.150   0.368  H4   JJW  29  
JJW  H5   H5   H  0  1  N  N  N  34.249   -8.066  50.848   9.291  -1.518  -0.770  H5   JJW  30  
JJW  H6   H6   H  0  1  N  N  N  38.561   -2.449  62.802  -5.032   0.473   0.965  H6   JJW  31  
JJW  H7   H7   H  0  1  N  N  N  36.717   -6.710  56.799   3.316  -0.216  -1.905  H7   JJW  32  
JJW  H8   H8   H  0  1  N  N  N  33.978   -6.915  52.919   7.477  -0.490  -2.050  H8   JJW  33  
JJW  H9   H9   H  0  1  N  N  N  33.673   -8.547  53.604   7.449   0.878  -0.912  H9   JJW  34  
JJW  H10  H10  H  0  1  N  N  N  34.733  -10.311  49.847  10.187  -2.184   1.444  H10  JJW  35  
JJW  H11  H11  H  0  1  N  N  N  35.833  -10.688  51.215   8.656  -1.696   2.210  H11  JJW  36  
JJW  H12  H12  H  0  1  N  N  N  34.074  -10.479  51.509   8.685  -3.063   1.071  H12  JJW  37  
JJW  H13  H13  H  0  1  N  N  N  40.182   -1.772  60.991  -3.826   0.254  -1.839  H13  JJW  38  
JJW  H14  H14  H  0  1  N  N  N  39.616   -0.078  61.184  -4.457   1.758  -1.125  H14  JJW  39  
JJW  H15  H15  H  0  1  N  N  N  38.215    0.512  62.880  -3.976  -1.743  -0.674  H15  JJW  40  
JJW  H17  H17  H  0  1  N  N  N  41.061   -1.765  65.290  -8.114   0.637  -0.560  H17  JJW  41  
JJW  H18  H18  H  0  1  N  N  N  34.954   -2.061  57.127   1.224   1.800   2.085  H18  JJW  42  
JJW  H19  H19  H  0  1  N  N  N  38.039   -1.447  66.668  -8.219  -2.503   0.772  H19  JJW  43  
JJW  H20  H20  H  0  1  N  N  N  36.647    0.167  64.574  -5.384  -3.255   0.385  H20  JJW  44  
JJW  H21  H21  H  0  1  N  N  N  36.721   -1.603  64.277  -5.776  -2.045   1.646  H21  JJW  45  
JJW  H22  H22  H  0  1  N  N  N  38.912    0.280  65.367  -6.827  -2.277  -1.176  H22  JJW  46  
JJW  H23  H23  H  0  1  N  N  N  40.382   -0.169  63.712  -6.196  -0.139  -1.754  H23  JJW  47  
JJW  H24  H24  H  0  1  N  N  N  37.742   -5.127  58.431   0.871   0.016  -1.794  H24  JJW  48  
JJW  H25  H25  H  0  1  N  N  N  38.791   -3.608  59.726  -1.280   0.229  -1.682  H25  JJW  49  
#   #
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
JJW  C16  C15  SING  N  N   1  
JJW  C15  O04  SING  N  N   2  
JJW  O04  C14  SING  N  N   3  
JJW  C14  C13  SING  N  N   4  
JJW  C13  O03  SING  N  N   5  
JJW  O03  C11  SING  N  N   6  
JJW  C11  C10  DOUB  Y  N   7  
JJW  C11  C12  SING  Y  N   8  
JJW  C10  C02  SING  Y  N   9  
JJW  C12  C06  DOUB  Y  N  10  
JJW  C02  C07  DOUB  Y  N  11  
JJW  C06  C07  SING  Y  N  12  
JJW  C07  C08  SING  N  N  13  
JJW  C08  N04  SING  Y  N  14  
JJW  C08  C09  DOUB  Y  N  15  
JJW  N04  N03  DOUB  Y  N  16  
JJW  C09  N02  SING  Y  N  17  
JJW  N03  N02  SING  Y  N  18  
JJW  N02  C01  SING  N  N  19  
JJW  C01  C17  SING  N  N  20  
JJW  C17  N01  SING  N  N  21  
JJW  C17  C05  SING  N  N  22  
JJW  N01  C03  SING  N  N  23  
JJW  C05  O01  SING  N  N  24  
JJW  C05  C04  SING  N  N  25  
JJW  C03  C04  SING  N  N  26  
JJW  C04  O02  SING  N  N  27  
JJW  C10  H1   SING  N  N  28  
JJW  C13  H2   SING  N  N  29  
JJW  C13  H3   SING  N  N  30  
JJW  C15  H4   SING  N  N  31  
JJW  C15  H5   SING  N  N  32  
JJW  C17  H6   SING  N  N  33  
JJW  C12  H7   SING  N  N  34  
JJW  C14  H8   SING  N  N  35  
JJW  C14  H9   SING  N  N  36  
JJW  C16  H10  SING  N  N  37  
JJW  C16  H11  SING  N  N  38  
JJW  C16  H12  SING  N  N  39  
JJW  C01  H13  SING  N  N  40  
JJW  C01  H14  SING  N  N  41  
JJW  N01  H15  SING  N  N  42  
JJW  O01  H17  SING  N  N  43  
JJW  C02  H18  SING  N  N  44  
JJW  O02  H19  SING  N  N  45  
JJW  C03  H20  SING  N  N  46  
JJW  C03  H21  SING  N  N  47  
JJW  C04  H22  SING  N  N  48  
JJW  C05  H23  SING  N  N  49  
JJW  C06  H24  SING  N  N  50  
JJW  C09  H25  SING  N  N  51  
#   #
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
JJW  InChI             InChI                 1.03   "InChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1"  
JJW  InChIKey          InChI                 1.03   NXQXJVDZMOHAEW-BBWFWOEESA-N  
JJW  SMILES_CANONICAL  CACTVS                3.385  "CCOCCOc1ccc(cc1)c2cn(C[C@@H]3NC[C@@H](O)[C@H]3O)nn2"  
JJW  SMILES            CACTVS                3.385  "CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2"  
JJW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O"  
JJW  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOCCOc1ccc(cc1)c2cn(nn2)CC3C(C(CN3)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JJW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JJW  "Create component"  2019-03-06  RCSB  
JJW  "Initial release"   2019-07-03  RCSB  
##
