data_P3J # _chem_comp.id P3J _chem_comp.name "3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-05 _chem_comp.pdbx_modified_date 2014-09-05 _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 160.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3J _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 4BDG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 P3J C0 C0 C 0 1 Y N N -36.403 35.095 7.175 2.748 0.262 0.012 C0 P3J 1 P3J C1 C1 C 0 1 Y N N -37.016 33.973 7.760 1.508 0.819 0.039 C1 P3J 2 P3J N1 N1 N 0 1 N N N -35.733 36.043 7.818 3.958 0.950 0.045 N1 P3J 3 P3J N2 N2 N 0 1 Y N N -36.619 35.064 5.816 2.594 -1.087 -0.046 N2 P3J 4 P3J C3 C3 C 0 1 Y N N -38.441 31.216 7.938 -1.487 1.198 -0.049 C3 P3J 5 P3J C4 C4 C 0 1 Y N N -38.354 31.979 6.781 -0.909 -0.069 -0.004 C4 P3J 6 P3J C5 C5 C 0 1 Y N N -37.611 33.253 6.748 0.567 -0.226 -0.011 C5 P3J 7 P3J N6 N6 N 0 1 Y N N -39.113 30.058 8.020 -2.796 1.339 -0.042 N6 P3J 8 P3J C7 C7 C 0 1 Y N N -39.731 29.624 6.916 -3.608 0.300 0.007 C7 P3J 9 P3J C8 C8 C 0 1 Y N N -39.706 30.306 5.713 -3.112 -0.990 0.054 C8 P3J 10 P3J C9 C9 C 0 1 Y N N -39.004 31.497 5.650 -1.742 -1.189 0.049 C9 P3J 11 P3J N N N 0 1 Y N N -37.358 33.935 5.610 1.222 -1.366 -0.056 N P3J 12 P3J H1 H1 H 0 1 N N N -37.020 33.722 8.810 1.286 1.875 0.090 H1 P3J 13 P3J H11N H11N H 0 0 N N N -35.403 36.722 7.162 3.965 1.919 0.091 H11N P3J 14 P3J H12N H12N H 0 0 N N N -36.336 36.486 8.481 4.795 0.460 0.021 H12N P3J 15 P3J H2 H2 H 0 1 N N N -36.305 35.722 5.132 3.309 -1.741 -0.076 H2 P3J 16 P3J H3 H3 H 0 1 N N N -37.938 31.576 8.823 -0.855 2.073 -0.085 H3 P3J 17 P3J H9 H9 H 0 1 N N N -38.961 32.051 4.724 -1.327 -2.186 0.084 H9 P3J 18 P3J H7 H7 H 0 1 N N N -40.277 28.694 6.967 -4.676 0.459 0.010 H7 P3J 19 P3J H8 H8 H 0 1 N N N -40.221 29.919 4.846 -3.786 -1.833 0.094 H8 P3J 20 # 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 P3J C0 C1 DOUB Y N 1 P3J C0 N1 SING N N 2 P3J C0 N2 SING Y N 3 P3J C1 C5 SING Y N 4 P3J N2 N SING Y N 5 P3J C3 C4 SING Y N 6 P3J C3 N6 DOUB Y N 7 P3J C4 C5 SING N N 8 P3J C4 C9 DOUB Y N 9 P3J C5 N DOUB Y N 10 P3J N6 C7 SING Y N 11 P3J C7 C8 DOUB Y N 12 P3J C8 C9 SING Y N 13 P3J C1 H1 SING N N 14 P3J N1 H11N SING N N 15 P3J N1 H12N SING N N 16 P3J N2 H2 SING N N 17 P3J C3 H3 SING N N 18 P3J C9 H9 SING N N 19 P3J C7 H7 SING N N 20 P3J C8 H8 SING N N 21 # 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 P3J SMILES ACDLabs 12.01 "n1cccc(c1)c2nnc(c2)N" P3J InChI InChI 1.03 "InChI=1S/C8H8N4/c9-8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H3,9,11,12)" P3J InChIKey InChI 1.03 USKHSGIEOVXVFW-UHFFFAOYSA-N P3J SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c1)c2cccnc2" P3J SMILES CACTVS 3.385 "Nc1[nH]nc(c1)c2cccnc2" P3J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2cc([nH]n2)N" P3J SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)c2cc([nH]n2)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier P3J "SYSTEMATIC NAME" ACDLabs 12.01 "3-(pyridin-3-yl)-1H-pyrazol-5-amine" P3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3-pyridin-3-yl-1H-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 P3J "Create component" 2012-10-05 EBI P3J "Initial release" 2013-06-26 RCSB P3J "Modify descriptor" 2014-09-05 RCSB #