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 ##