data_J9N
#

_chem_comp.id                                   J9N
_chem_comp.name                                 3-thiophen-2-yl-1H-pyrazol-5-amine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H7 N3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-amino-3-(2-thienyl)-pyrazole"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-12
_chem_comp.pdbx_modified_date                   2022-05-16
_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                       165.216
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J9N
_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       6QO3
_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
J9N  N01  N1  N  0  1  N  N  N  -17.501  16.273  -12.564   3.889  -1.005  -0.002  N01  J9N   1  
J9N  C02  C1  C  0  1  Y  N  N  -18.443  17.339  -12.573   2.713  -0.260  -0.002  C02  J9N   2  
J9N  C03  C2  C  0  1  Y  N  N  -19.826  17.294  -12.415   1.448  -0.758  -0.003  C03  J9N   3  
J9N  C04  C3  C  0  1  Y  N  N  -20.258  18.616  -12.510   0.556   0.332  -0.001  C04  J9N   4  
J9N  C05  C4  C  0  1  Y  N  N  -21.544  19.082  -12.386  -0.921   0.246  -0.002  C05  J9N   5  
J9N  S06  S1  S  0  1  Y  N  N  -22.931  18.081  -12.254  -1.851  -1.246   0.003  S06  J9N   6  
J9N  C07  C5  C  0  1  Y  N  N  -24.068  19.364  -12.073  -3.360  -0.343  -0.000  C07  J9N   7  
J9N  C08  C6  C  0  1  Y  N  N  -23.340  20.546  -12.139  -3.101   0.968  -0.005  C08  J9N   8  
J9N  C09  C7  C  0  1  Y  N  N  -21.963  20.418  -12.290  -1.761   1.299  -0.000  C09  J9N   9  
J9N  N10  N2  N  0  1  Y  N  N  -19.199  19.394  -12.697   1.266   1.442   0.001  N10  J9N  10  
J9N  N11  N3  N  0  1  Y  N  N  -18.104  18.620  -12.739   2.623   1.096   0.006  N11  J9N  11  
J9N  H1   H1  H  0  1  N  N  N  -17.979  15.406  -12.425   3.849  -1.974  -0.003  H1   J9N  12  
J9N  H2   H2  H  0  1  N  N  N  -17.016  16.250  -13.438   4.748  -0.555  -0.005  H2   J9N  13  
J9N  H3   H3  H  0  1  N  N  N  -20.436  16.418  -12.253   1.176  -1.804  -0.005  H3   J9N  14  
J9N  H4   H4  H  0  1  N  N  N  -25.135  19.268  -11.936  -4.347  -0.781   0.001  H4   J9N  15  
J9N  H5   H5  H  0  1  N  N  N  -23.818  21.513  -12.076  -3.883   1.713  -0.008  H5   J9N  16  
J9N  H6   H6  H  0  1  N  N  N  -21.287  21.259  -12.329  -1.414   2.322   0.002  H6   J9N  17  
J9N  H7   H7  H  0  1  N  N  N  -17.171  18.953  -12.875   3.369   1.716   0.008  H7   J9N  18  
#   #
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
J9N  N11  N10  SING  Y  N   1  
J9N  N11  C02  SING  Y  N   2  
J9N  N10  C04  DOUB  Y  N   3  
J9N  C02  N01  SING  N  N   4  
J9N  C02  C03  DOUB  Y  N   5  
J9N  C04  C03  SING  Y  N   6  
J9N  C04  C05  SING  N  N   7  
J9N  C05  C09  DOUB  Y  N   8  
J9N  C05  S06  SING  Y  N   9  
J9N  C09  C08  SING  Y  N  10  
J9N  S06  C07  SING  Y  N  11  
J9N  C08  C07  DOUB  Y  N  12  
J9N  N01  H1   SING  N  N  13  
J9N  N01  H2   SING  N  N  14  
J9N  C03  H3   SING  N  N  15  
J9N  C07  H4   SING  N  N  16  
J9N  C08  H5   SING  N  N  17  
J9N  C09  H6   SING  N  N  18  
J9N  N11  H7   SING  N  N  19  
#   #
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
J9N  InChI             InChI                 1.03     "InChI=1S/C7H7N3S/c8-7-4-5(9-10-7)6-2-1-3-11-6/h1-3H,4H2,(H2,8,10)"  
J9N  InChIKey          InChI                 1.03     NPCGWFCMHOFZHD-UHFFFAOYSA-N  
J9N  SMILES_CANONICAL  CACTVS                3.385    "Nc1[nH]nc(c1)c2sccc2"  
J9N  SMILES            CACTVS                3.385    "Nc1[nH]nc(c1)c2sccc2"  
J9N  SMILES_CANONICAL  "OpenEye OEToolkits"  3.1.0.0  "c1cc(sc1)c2cc([nH]n2)N"  
J9N  SMILES            "OpenEye OEToolkits"  3.1.0.0  "c1cc(sc1)c2cc([nH]n2)N"  
#
_pdbx_chem_comp_identifier.comp_id          J9N
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  3.1.0.0
_pdbx_chem_comp_identifier.identifier       "3-thiophen-2-yl-1~{H}-pyrazol-5-amine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     J9N
_pdbx_chem_comp_synonyms.name        "5-amino-3-(2-thienyl)-pyrazole"
_pdbx_chem_comp_synonyms.provenance  AUTHOR
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
J9N  "Create component"      2019-02-12  RCSB  
J9N  "Initial release"       2020-03-04  RCSB  
J9N  "Modify aromatic_flag"  2022-05-13  PDBE  
J9N  "Modify aromatic_flag"  2022-05-16  PDBE  
##
