data_JCE
#

_chem_comp.id                                   JCE
_chem_comp.name                                 "5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 N5"
_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                   2020-03-13
_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                       289.335
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JCE
_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       6QQX
_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
JCE  C10  C1   C  0  1  Y  N  N  -23.314  21.195  -11.380   0.624  -1.360  -0.315  C10  JCE   1  
JCE  C13  C2   C  0  1  Y  N  N  -22.170  23.773   -9.589   3.047   0.809  -0.529  C13  JCE   2  
JCE  C15  C3   C  0  1  Y  N  N  -21.896  22.955   -7.401   2.551   2.301   1.155  C15  JCE   3  
JCE  C17  C4   C  0  1  Y  N  N  -20.681  24.964   -8.072   4.790   2.197   0.331  C17  JCE   4  
JCE  C20  C5   C  0  1  Y  N  N  -25.519  21.235  -10.966   1.703  -3.259   0.389  C20  JCE   5  
JCE  C21  C6   C  0  1  Y  N  N  -22.039  20.626  -11.726  -0.430  -0.471  -0.477  C21  JCE   6  
JCE  C22  C7   C  0  1  Y  N  N  -20.157  17.368  -12.109  -4.077  -0.002   0.348  C22  JCE   7  
JCE  N01  N1   N  0  1  N  N  N  -18.033  16.104  -12.542  -6.175   1.342   0.256  N01  JCE   8  
JCE  C02  C8   C  0  1  Y  N  N  -18.858  17.256  -12.592  -4.822   1.123  -0.029  C02  JCE   9  
JCE  N03  N2   N  0  1  Y  N  N  -18.523  18.453  -13.123  -4.035   1.937  -0.693  N03  JCE  10  
JCE  N04  N3   N  0  1  Y  N  N  -19.590  19.278  -12.964  -2.760   1.363  -0.766  N04  JCE  11  
JCE  C05  C9   C  0  1  Y  N  N  -20.584  18.653  -12.369  -2.802   0.167  -0.113  C05  JCE  12  
JCE  C06  C10  C  0  1  Y  N  N  -21.938  19.251  -12.015  -1.677  -0.777   0.058  C06  JCE  13  
JCE  C07  C11  C  0  1  Y  N  N  -23.090  18.427  -11.961  -1.873  -1.974   0.757  C07  JCE  14  
JCE  C08  C12  C  0  1  Y  N  N  -24.333  18.985  -11.620  -0.843  -2.853   0.923  C08  JCE  15  
JCE  C09  C13  C  0  1  Y  N  N  -24.436  20.382  -11.332   0.416  -2.561   0.391  C09  JCE  16  
JCE  N11  N4   N  0  1  Y  N  N  -23.701  22.490  -11.058   1.944  -1.344  -0.710  N11  JCE  17  
JCE  C12  C14  C  0  1  N  N  N  -22.828  23.646  -10.991   2.582  -0.269  -1.473  C12  JCE  18  
JCE  N14  N5   N  0  1  Y  N  N  -22.448  22.876   -8.628   2.188   1.358   0.308  N14  JCE  19  
JCE  C16  C15  C  0  1  Y  N  N  -21.007  23.985   -7.085   3.858   2.750   1.196  C16  JCE  20  
JCE  C18  C16  C  0  1  Y  N  N  -21.293  24.839   -9.363   4.370   1.208  -0.546  C18  JCE  21  
JCE  C19  C17  C  0  1  Y  N  N  -25.011  22.528  -10.808   2.570  -2.483  -0.282  C19  JCE  22  
JCE  H1   H1   H  0  1  N  N  N  -22.143  22.215   -6.655   1.820   2.727   1.826  H1   JCE  23  
JCE  H2   H2   H  0  1  N  N  N  -19.997  25.771   -7.854   5.818   2.528   0.341  H2   JCE  24  
JCE  H3   H3   H  0  1  N  N  N  -26.548  20.935  -10.834   1.915  -4.216   0.841  H3   JCE  25  
JCE  H4   H4   H  0  1  N  N  N  -21.160  21.252  -11.764  -0.282   0.453  -1.016  H4   JCE  26  
JCE  H5   H5   H  0  1  N  N  N  -20.727  16.591  -11.620  -4.445  -0.851   0.907  H5   JCE  27  
JCE  H6   H6   H  0  1  N  N  N  -17.150  16.307  -12.964  -6.678   0.680   0.756  H6   JCE  28  
JCE  H7   H7   H  0  1  N  N  N  -17.893  15.836  -11.589  -6.609   2.155  -0.047  H7   JCE  29  
JCE  H9   H9   H  0  1  N  N  N  -23.012  17.373  -12.182  -2.845  -2.203   1.169  H9   JCE  30  
JCE  H10  H10  H  0  1  N  N  N  -25.212  18.359  -11.575  -1.000  -3.774   1.464  H10  JCE  31  
JCE  H11  H11  H  0  1  N  N  N  -22.038  23.544  -11.750   1.865   0.151  -2.179  H11  JCE  32  
JCE  H12  H12  H  0  1  N  N  N  -23.417  24.553  -11.194   3.437  -0.668  -2.018  H12  JCE  33  
JCE  H13  H13  H  0  1  N  N  N  -20.569  24.041   -6.100   4.150   3.522   1.893  H13  JCE  34  
JCE  H14  H14  H  0  1  N  N  N  -21.081  25.553  -10.145   5.069   0.754  -1.233  H14  JCE  35  
JCE  H15  H15  H  0  1  N  N  N  -25.579  23.404  -10.532   3.609  -2.723  -0.457  H15  JCE  36  
JCE  H8   H8   H  0  1  N  N  N  -19.617  20.233  -13.260  -1.984   1.749  -1.200  H8   JCE  37  
#   #
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
JCE  N03  N04  SING  Y  N   1  
JCE  N03  C02  DOUB  Y  N   2  
JCE  N04  C05  SING  Y  N   3  
JCE  C02  N01  SING  N  N   4  
JCE  C02  C22  SING  Y  N   5  
JCE  C05  C22  DOUB  Y  N   6  
JCE  C05  C06  SING  N  N   7  
JCE  C06  C07  DOUB  Y  N   8  
JCE  C06  C21  SING  Y  N   9  
JCE  C07  C08  SING  Y  N  10  
JCE  C21  C10  DOUB  Y  N  11  
JCE  C08  C09  DOUB  Y  N  12  
JCE  C10  C09  SING  Y  N  13  
JCE  C10  N11  SING  Y  N  14  
JCE  C09  C20  SING  Y  N  15  
JCE  N11  C12  SING  N  N  16  
JCE  N11  C19  SING  Y  N  17  
JCE  C12  C13  SING  N  N  18  
JCE  C20  C19  DOUB  Y  N  19  
JCE  C13  C18  DOUB  Y  N  20  
JCE  C13  N14  SING  Y  N  21  
JCE  C18  C17  SING  Y  N  22  
JCE  N14  C15  DOUB  Y  N  23  
JCE  C17  C16  DOUB  Y  N  24  
JCE  C15  C16  SING  Y  N  25  
JCE  C15  H1   SING  N  N  26  
JCE  C17  H2   SING  N  N  27  
JCE  C20  H3   SING  N  N  28  
JCE  C21  H4   SING  N  N  29  
JCE  C22  H5   SING  N  N  30  
JCE  N01  H6   SING  N  N  31  
JCE  N01  H7   SING  N  N  32  
JCE  C07  H9   SING  N  N  33  
JCE  C08  H10  SING  N  N  34  
JCE  C12  H11  SING  N  N  35  
JCE  C12  H12  SING  N  N  36  
JCE  C16  H13  SING  N  N  37  
JCE  C18  H14  SING  N  N  38  
JCE  C19  H15  SING  N  N  39  
JCE  N04  H8   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
JCE  InChI             InChI                 1.03   "InChI=1S/C17H15N5/c18-17-10-15(20-21-17)13-5-4-12-6-8-22(16(12)9-13)11-14-3-1-2-7-19-14/h1-10H,11H2,(H3,18,20,21)"  
JCE  InChIKey          InChI                 1.03   QCOOOKJAGFXTOZ-UHFFFAOYSA-N  
JCE  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2"  
JCE  SMILES            CACTVS                3.385  "Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2"  
JCE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N"  
JCE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N"  
#
_pdbx_chem_comp_identifier.comp_id          JCE
_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       "5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-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
JCE  "Create component"  2019-02-19  RCSB  
JCE  "Initial release"   2020-03-18  RCSB  
##
