data_JDE
#

_chem_comp.id                                   JDE
_chem_comp.name                                 "(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-19
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       309.319
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JDE
_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       6QQQ
_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
JDE  C10  C1   C  0  1  Y  N  N  -18.438  -17.946  12.608   4.250  -0.524  -1.532  C10  JDE   1  
JDE  N12  N1   N  0  1  Y  N  N  -19.022  -15.829  12.785   6.345  -1.017  -1.075  N12  JDE   2  
JDE  C13  C2   C  0  1  Y  N  N  -20.144  -16.556  12.775   5.772  -0.748   0.109  C13  JDE   3  
JDE  C15  C3   C  0  1  Y  N  N  -22.547  -21.580  10.659  -1.026  -0.171   0.755  C15  JDE   4  
JDE  C17  C4   C  0  1  Y  N  N  -21.909  -23.329   9.016  -3.252  -1.010   0.007  C17  JDE   5  
JDE  C20  C5   C  0  1  Y  N  N  -20.490  -25.533   8.202  -5.002  -3.077  -0.282  C20  JDE   6  
JDE  C21  C6   C  0  1  Y  N  N  -20.807  -25.415   9.559  -5.383  -1.818  -0.708  C21  JDE   7  
JDE  C22  C7   C  0  1  Y  N  N  -21.533  -24.287   9.988  -4.501  -0.760  -0.567  C22  JDE   8  
JDE  C01  C8   C  0  1  N  N  N  -26.269  -18.936   8.523  -3.263   3.868  -1.036  C01  JDE   9  
JDE  O02  O1   O  0  1  N  N  N  -25.136  -19.704   8.009  -1.975   3.667  -0.449  O02  JDE  10  
JDE  C03  C9   C  0  1  Y  N  N  -24.304  -20.276   8.932  -1.666   2.402  -0.059  C03  JDE  11  
JDE  C04  C10  C  0  1  Y  N  N  -24.156  -19.784  10.159  -0.432   2.136   0.518  C04  JDE  12  
JDE  C05  C11  C  0  1  Y  N  N  -23.263  -20.413  11.064  -0.114   0.852   0.917  C05  JDE  13  
JDE  C06  C12  C  0  1  N  N  N  -23.051  -19.909  12.446   1.233   0.568   1.532  C06  JDE  14  
JDE  O07  O2   O  0  1  N  N  N  -22.146  -18.803  12.463   2.178   0.217   0.486  O07  JDE  15  
JDE  C08  C13  C  0  1  N  N  N  -20.737  -19.082  12.617   3.437  -0.068   0.871  C08  JDE  16  
JDE  C09  C14  C  0  1  Y  N  N  -19.771  -17.897  12.661   4.449  -0.433  -0.135  C09  JDE  17  
JDE  N11  N2   N  0  1  Y  N  N  -18.007  -16.673  12.670   5.382  -0.872  -2.079  N11  JDE  18  
JDE  O14  O3   O  0  1  N  N  N  -20.291  -20.261  12.684   3.738  -0.025   2.047  O14  JDE  19  
JDE  C16  C15  C  0  1  Y  N  N  -22.700  -22.077   9.429  -2.269   0.088   0.182  C16  JDE  20  
JDE  C18  C16  C  0  1  Y  N  N  -21.548  -23.533   7.686  -2.946  -2.306   0.417  C18  JDE  21  
JDE  N19  N3   N  0  1  Y  N  N  -20.858  -24.614   7.324  -3.817  -3.282   0.262  N19  JDE  22  
JDE  C23  C17  C  0  1  Y  N  N  -23.558  -21.454   8.533  -2.587   1.382  -0.226  C23  JDE  23  
JDE  H1   H1   H  0  1  N  N  N  -17.826  -18.833  12.531   3.322  -0.343  -2.054  H1   JDE  24  
JDE  H2   H2   H  0  1  N  N  N  -18.960  -14.834  12.864   7.272  -1.270  -1.211  H2   JDE  25  
JDE  H3   H3   H  0  1  N  N  N  -21.153  -16.176  12.843   6.255  -0.774   1.074  H3   JDE  26  
JDE  H4   H4   H  0  1  N  N  N  -21.876  -22.065  11.353  -0.775  -1.174   1.068  H4   JDE  27  
JDE  H5   H5   H  0  1  N  N  N  -19.932  -26.394   7.863  -5.687  -3.905  -0.390  H5   JDE  28  
JDE  H6   H6   H  0  1  N  N  N  -20.501  -26.174  10.264  -6.357  -1.662  -1.148  H6   JDE  29  
JDE  H7   H7   H  0  1  N  N  N  -21.795  -24.157  11.028  -4.773   0.234  -0.891  H7   JDE  30  
JDE  H8   H8   H  0  1  N  N  N  -26.852  -18.534   7.681  -4.036   3.585  -0.321  H8   JDE  31  
JDE  H9   H9   H  0  1  N  N  N  -26.909  -19.591   9.133  -3.381   4.919  -1.301  H9   JDE  32  
JDE  H10  H10  H  0  1  N  N  N  -25.898  -18.106   9.142  -3.354   3.255  -1.932  H10  JDE  33  
JDE  H11  H11  H  0  1  N  N  N  -24.713  -18.910  10.464   0.282   2.935   0.656  H11  JDE  34  
JDE  H12  H12  H  0  1  N  N  N  -24.017  -19.588  12.862   1.586   1.454   2.058  H12  JDE  35  
JDE  H13  H13  H  0  1  N  N  N  -22.637  -20.720  13.063   1.144  -0.261   2.234  H13  JDE  36  
JDE  H14  H14  H  0  1  N  N  N  -21.831  -22.806   6.939  -1.986  -2.512   0.866  H14  JDE  37  
JDE  H15  H15  H  0  1  N  N  N  -23.671  -21.848   7.534  -3.548   1.587  -0.674  H15  JDE  38  
#   #
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
JDE  N19  C18  DOUB  Y  N   1  
JDE  N19  C20  SING  Y  N   2  
JDE  C18  C17  SING  Y  N   3  
JDE  O02  C01  SING  N  N   4  
JDE  O02  C03  SING  N  N   5  
JDE  C20  C21  DOUB  Y  N   6  
JDE  C23  C03  DOUB  Y  N   7  
JDE  C23  C16  SING  Y  N   8  
JDE  C03  C04  SING  Y  N   9  
JDE  C17  C16  SING  N  N  10  
JDE  C17  C22  DOUB  Y  N  11  
JDE  C16  C15  DOUB  Y  N  12  
JDE  C21  C22  SING  Y  N  13  
JDE  C04  C05  DOUB  Y  N  14  
JDE  C15  C05  SING  Y  N  15  
JDE  C05  C06  SING  N  N  16  
JDE  C06  O07  SING  N  N  17  
JDE  O07  C08  SING  N  N  18  
JDE  C10  C09  SING  Y  N  19  
JDE  C10  N11  DOUB  Y  N  20  
JDE  C08  C09  SING  N  N  21  
JDE  C08  O14  DOUB  N  N  22  
JDE  C09  C13  DOUB  Y  N  23  
JDE  N11  N12  SING  Y  N  24  
JDE  C13  N12  SING  Y  N  25  
JDE  C10  H1   SING  N  N  26  
JDE  N12  H2   SING  N  N  27  
JDE  C13  H3   SING  N  N  28  
JDE  C15  H4   SING  N  N  29  
JDE  C20  H5   SING  N  N  30  
JDE  C21  H6   SING  N  N  31  
JDE  C22  H7   SING  N  N  32  
JDE  C01  H8   SING  N  N  33  
JDE  C01  H9   SING  N  N  34  
JDE  C01  H10  SING  N  N  35  
JDE  C04  H11  SING  N  N  36  
JDE  C06  H12  SING  N  N  37  
JDE  C06  H13  SING  N  N  38  
JDE  C18  H14  SING  N  N  39  
JDE  C23  H15  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
JDE  InChI             InChI                 1.03   "InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)"  
JDE  InChIKey          InChI                 1.03   JWEGKKOSKAIWMV-UHFFFAOYSA-N  
JDE  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3"  
JDE  SMILES            CACTVS                3.385  "COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3"  
JDE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3"  
JDE  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3"  
#
_pdbx_chem_comp_identifier.comp_id          JDE
_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       "(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JDE  "Create component"  2019-02-19  RCSB  
JDE  "Initial release"   2019-09-18  RCSB  
##
