data_JFE
#

_chem_comp.id                                   JFE
_chem_comp.name                                 "3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 N4 O"
_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                       318.372
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JFE
_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       6QRC
_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
JFE  C10  C1   C  0  1  Y  N  N  -24.420  -20.192  11.235   0.467   2.700   0.492  C10  JFE   1  
JFE  C15  C2   C  0  1  Y  N  N  -22.154  -23.448   9.427  -2.457  -0.204  -0.971  C15  JFE   2  
JFE  C17  C3   C  0  1  Y  N  N  -20.713  -24.520   7.826  -2.397  -2.374   0.044  C17  JFE   3  
JFE  C20  C4   C  0  1  Y  N  N  -22.468  -22.471   8.477  -3.755  -0.032  -0.533  C20  JFE   4  
JFE  C22  C5   C  0  1  N  N  N  -23.319  -20.678   6.506  -6.239  -1.945   1.363  C22  JFE   5  
JFE  C24  C6   C  0  1  Y  N  N  -25.499  -21.042  10.821  -0.722   3.555   0.460  C24  JFE   6  
JFE  N01  N1   N  0  1  N  N  N  -17.964  -16.090  12.615   6.490  -2.015   0.617  N01  JFE   7  
JFE  C02  C7   C  0  1  Y  N  N  -18.821  -17.191  12.521   5.241  -1.565   0.200  C02  JFE   8  
JFE  N03  N2   N  0  1  Y  N  N  -18.450  -18.481  12.707   4.441  -2.161  -0.722  N03  JFE   9  
JFE  N04  N3   N  0  1  Y  N  N  -19.530  -19.279  12.543   3.278  -1.391  -0.850  N04  JFE  10  
JFE  C05  C8   C  0  1  Y  N  N  -20.593  -18.523  12.292   3.370  -0.364  -0.032  C05  JFE  11  
JFE  C06  C9   C  0  1  Y  N  N  -20.197  -17.195  12.228   4.599  -0.453   0.648  C06  JFE  12  
JFE  C07  C10  C  0  1  Y  N  N  -21.972  -19.082  11.978   2.352   0.701   0.145  C07  JFE  13  
JFE  C08  C11  C  0  1  Y  N  N  -23.089  -18.250  11.936   2.626   1.794   0.974  C08  JFE  14  
JFE  C09  C12  C  0  1  Y  N  N  -24.325  -18.810  11.562   1.700   2.779   1.147  C09  JFE  15  
JFE  C11  C13  C  0  1  Y  N  N  -23.290  -21.004  11.268   0.181   1.605  -0.344  C11  JFE  16  
JFE  C12  C14  C  0  1  Y  N  N  -22.049  -20.433  11.633   1.132   0.607  -0.512  C12  JFE  17  
JFE  N13  N4   N  0  1  Y  N  N  -23.658  -22.268  10.914  -1.088   1.796  -0.844  N13  JFE  18  
JFE  C14  C15  C  0  1  N  N  N  -22.776  -23.388  10.824  -1.778   0.885  -1.761  C14  JFE  19  
JFE  C16  C16  C  0  1  Y  N  N  -21.281  -24.469   9.110  -1.777  -1.373  -0.681  C16  JFE  20  
JFE  C18  C17  C  0  1  Y  N  N  -21.027  -23.541   6.874  -3.697  -2.208   0.480  C18  JFE  21  
JFE  C19  C18  C  0  1  Y  N  N  -21.892  -22.527   7.185  -4.379  -1.035   0.195  C19  JFE  22  
JFE  O21  O1   O  0  1  N  N  N  -22.191  -21.536   6.221  -5.659  -0.869   0.623  O21  JFE  23  
JFE  C23  C19  C  0  1  Y  N  N  -24.987  -22.313  10.642  -1.612   2.960  -0.350  C23  JFE  24  
JFE  H1   H1   H  0  1  N  N  N  -20.031  -25.318   7.571  -1.864  -3.286   0.269  H1   JFE  25  
JFE  H2   H2   H  0  1  N  N  N  -23.151  -21.673   8.729  -4.284   0.883  -0.756  H2   JFE  26  
JFE  H3   H3   H  0  1  N  N  N  -23.447  -19.955   5.687  -6.250  -2.845   0.748  H3   JFE  27  
JFE  H4   H4   H  0  1  N  N  N  -24.229  -21.289   6.601  -5.650  -2.127   2.262  H4   JFE  28  
JFE  H5   H5   H  0  1  N  N  N  -23.140  -20.137   7.447  -7.259  -1.684   1.644  H5   JFE  29  
JFE  H6   H6   H  0  1  N  N  N  -26.526  -20.743  10.675  -0.857   4.487   0.988  H6   JFE  30  
JFE  H7   H7   H  0  1  N  N  N  -17.041  -16.404  12.837   6.865  -2.826   0.239  H7   JFE  31  
JFE  H8   H8   H  0  1  N  N  N  -17.950  -15.603  11.741   6.987  -1.517   1.285  H8   JFE  32  
JFE  H9   H9   H  0  1  N  N  N  -17.526  -18.793  12.930   4.641  -2.976  -1.208  H9   JFE  33  
JFE  H10  H10  H  0  1  N  N  N  -20.817  -16.341  12.000   4.969   0.241   1.388  H10  JFE  34  
JFE  H11  H11  H  0  1  N  N  N  -23.008  -17.202  12.184   3.578   1.857   1.481  H11  JFE  35  
JFE  H12  H12  H  0  1  N  N  N  -25.207  -18.187  11.523   1.918   3.621   1.788  H12  JFE  36  
JFE  H13  H13  H  0  1  N  N  N  -21.158  -21.043  11.645   0.924  -0.239  -1.152  H13  JFE  37  
JFE  H14  H14  H  0  1  N  N  N  -23.340  -24.313  11.012  -1.055   0.441  -2.445  H14  JFE  38  
JFE  H15  H15  H  0  1  N  N  N  -21.978  -23.286  11.575  -2.524   1.439  -2.331  H15  JFE  39  
JFE  H16  H16  H  0  1  N  N  N  -21.036  -25.223   9.843  -0.761  -1.504  -1.021  H16  JFE  40  
JFE  H17  H17  H  0  1  N  N  N  -20.584  -23.587   5.890  -4.181  -2.990   1.046  H17  JFE  41  
JFE  H18  H18  H  0  1  N  N  N  -25.545  -23.187  10.339  -2.594   3.345  -0.581  H18  JFE  42  
#   #
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
JFE  O21  C22  SING  N  N   1  
JFE  O21  C19  SING  N  N   2  
JFE  C18  C19  DOUB  Y  N   3  
JFE  C18  C17  SING  Y  N   4  
JFE  C19  C20  SING  Y  N   5  
JFE  C17  C16  DOUB  Y  N   6  
JFE  C20  C15  DOUB  Y  N   7  
JFE  C16  C15  SING  Y  N   8  
JFE  C15  C14  SING  N  N   9  
JFE  C23  C24  DOUB  Y  N  10  
JFE  C23  N13  SING  Y  N  11  
JFE  C24  C10  SING  Y  N  12  
JFE  C14  N13  SING  N  N  13  
JFE  N13  C11  SING  Y  N  14  
JFE  C10  C11  DOUB  Y  N  15  
JFE  C10  C09  SING  Y  N  16  
JFE  C11  C12  SING  Y  N  17  
JFE  C09  C08  DOUB  Y  N  18  
JFE  C12  C07  DOUB  Y  N  19  
JFE  C08  C07  SING  Y  N  20  
JFE  C07  C05  SING  N  N  21  
JFE  C06  C05  SING  Y  N  22  
JFE  C06  C02  DOUB  Y  N  23  
JFE  C05  N04  DOUB  Y  N  24  
JFE  C02  N01  SING  N  N  25  
JFE  C02  N03  SING  Y  N  26  
JFE  N04  N03  SING  Y  N  27  
JFE  C17  H1   SING  N  N  28  
JFE  C20  H2   SING  N  N  29  
JFE  C22  H3   SING  N  N  30  
JFE  C22  H4   SING  N  N  31  
JFE  C22  H5   SING  N  N  32  
JFE  C24  H6   SING  N  N  33  
JFE  N01  H7   SING  N  N  34  
JFE  N01  H8   SING  N  N  35  
JFE  N03  H9   SING  N  N  36  
JFE  C06  H10  SING  N  N  37  
JFE  C08  H11  SING  N  N  38  
JFE  C09  H12  SING  N  N  39  
JFE  C12  H13  SING  N  N  40  
JFE  C14  H14  SING  N  N  41  
JFE  C14  H15  SING  N  N  42  
JFE  C16  H16  SING  N  N  43  
JFE  C18  H17  SING  N  N  44  
JFE  C23  H18  SING  N  N  45  
#   #
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
JFE  InChI             InChI                 1.03   "InChI=1S/C19H18N4O/c1-24-16-4-2-3-13(9-16)12-23-8-7-14-5-6-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)"  
JFE  InChIKey          InChI                 1.03   HOUGYQANDNDSLX-UHFFFAOYSA-N  
JFE  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)c1"  
JFE  SMILES            CACTVS                3.385  "COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)c1"  
JFE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N"  
JFE  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N"  
#
_pdbx_chem_comp_identifier.comp_id          JFE
_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-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JFE  "Create component"  2019-02-19  RCSB  
JFE  "Initial release"   2019-09-18  RCSB  
##
