data_JF8 # _chem_comp.id JF8 _chem_comp.name "5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 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 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 223.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JF8 _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 6QQU _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 JF8 C10 C1 C 0 1 Y N N -23.168 21.321 -11.472 2.548 0.633 -0.225 C10 JF8 1 JF8 C13 C2 C 0 1 Y N N -25.333 21.290 -10.874 4.338 -0.750 0.162 C13 JF8 2 JF8 C15 C3 C 0 1 Y N N -19.865 17.696 -12.653 -2.347 -0.283 -0.101 C15 JF8 3 JF8 N01 N1 N 0 1 N N N -17.543 16.791 -13.068 -4.781 0.142 -0.194 N01 JF8 4 JF8 C02 C4 C 0 1 Y N N -18.495 17.854 -12.862 -3.468 0.535 -0.016 C02 JF8 5 JF8 N03 N2 N 0 1 Y N N -18.220 19.180 -12.850 -3.043 1.781 0.273 N03 JF8 6 JF8 N04 N3 N 0 1 Y N N -19.381 19.845 -12.621 -1.649 1.789 0.379 N04 JF8 7 JF8 C05 C5 C 0 1 Y N N -20.389 18.981 -12.542 -1.189 0.577 0.170 C05 JF8 8 JF8 C06 C6 C 0 1 Y N N -21.792 19.467 -12.189 0.232 0.158 0.198 C06 JF8 9 JF8 C07 C7 C 0 1 Y N N -22.866 18.566 -11.988 0.573 -1.112 0.677 C07 JF8 10 JF8 C08 C8 C 0 1 Y N N -24.099 19.071 -11.572 1.877 -1.512 0.703 C08 JF8 11 JF8 C09 C9 C 0 1 Y N N -24.239 20.465 -11.311 2.881 -0.647 0.259 C09 JF8 12 JF8 N11 N4 N 0 1 Y N N -23.574 22.596 -11.165 3.726 1.249 -0.585 N11 JF8 13 JF8 C12 C10 C 0 1 Y N N -24.865 22.594 -10.806 4.781 0.411 -0.348 C12 JF8 14 JF8 C14 C11 C 0 1 Y N N -21.901 20.825 -11.897 1.218 1.028 -0.252 C14 JF8 15 JF8 C16 C12 C 0 1 N N N -20.529 16.343 -12.632 -2.326 -1.686 -0.388 C16 JF8 16 JF8 N17 N5 N 0 1 N N N -20.976 15.287 -12.628 -2.309 -2.799 -0.616 N17 JF8 17 JF8 H1 H1 H 0 1 N N N -26.334 20.956 -10.642 4.943 -1.599 0.446 H1 JF8 18 JF8 H2 H2 H 0 1 N N N -18.013 15.909 -13.028 -5.497 0.792 -0.114 H2 JF8 19 JF8 H3 H3 H 0 1 N N N -17.112 16.898 -13.964 -4.987 -0.783 -0.400 H3 JF8 20 JF8 H4 H4 H 0 1 N N N -17.321 19.596 -12.986 -3.616 2.555 0.389 H4 JF8 21 JF8 H5 H5 H 0 1 N N N -22.733 17.507 -12.154 -0.201 -1.780 1.025 H5 JF8 22 JF8 H6 H6 H 0 1 N N N -24.943 18.408 -11.449 2.133 -2.493 1.074 H6 JF8 23 JF8 H7 H7 H 0 1 N N N -22.991 23.408 -11.204 3.797 2.144 -0.953 H7 JF8 24 JF8 H8 H8 H 0 1 N N N -25.442 23.459 -10.514 5.817 0.648 -0.541 H8 JF8 25 JF8 H9 H9 H 0 1 N N N -21.050 21.483 -11.990 0.950 2.007 -0.620 H9 JF8 26 # # 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 JF8 N01 C02 SING N N 1 JF8 C02 N03 SING Y N 2 JF8 C02 C15 DOUB Y N 3 JF8 N03 N04 SING Y N 4 JF8 C15 C16 SING N N 5 JF8 C15 C05 SING Y N 6 JF8 C16 N17 TRIP N N 7 JF8 N04 C05 DOUB Y N 8 JF8 C05 C06 SING N N 9 JF8 C06 C07 DOUB Y N 10 JF8 C06 C14 SING Y N 11 JF8 C07 C08 SING Y N 12 JF8 C14 C10 DOUB Y N 13 JF8 C08 C09 DOUB Y N 14 JF8 C10 C09 SING Y N 15 JF8 C10 N11 SING Y N 16 JF8 C09 C13 SING Y N 17 JF8 N11 C12 SING Y N 18 JF8 C13 C12 DOUB Y N 19 JF8 C13 H1 SING N N 20 JF8 N01 H2 SING N N 21 JF8 N01 H3 SING N N 22 JF8 N03 H4 SING N N 23 JF8 C07 H5 SING N N 24 JF8 C08 H6 SING N N 25 JF8 N11 H7 SING N N 26 JF8 C12 H8 SING N N 27 JF8 C14 H9 SING N N 28 # # 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 JF8 InChI InChI 1.03 "InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)" JF8 InChIKey InChI 1.03 ALVYLOVBZSBJDI-UHFFFAOYSA-N JF8 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N" JF8 SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N" JF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N" JF8 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)c3c(c([nH]n3)N)C#N" # _pdbx_chem_comp_identifier.comp_id JF8 _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-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JF8 "Create component" 2019-02-19 RCSB JF8 "Initial release" 2019-09-18 RCSB ##