data_JFB # _chem_comp.id JFB _chem_comp.name "5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N6" _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 314.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFB _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 6QR0 _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 JFB C10 C1 C 0 1 Y N N -23.070 18.091 -11.782 1.583 1.658 0.906 C10 JFB 1 JFB C13 C2 C 0 1 Y N N -23.523 20.806 -11.195 -0.903 1.288 -0.293 C13 JFB 2 JFB C17 C3 C 0 1 Y N N -22.364 23.436 -9.606 -3.512 -0.634 -0.648 C17 JFB 3 JFB C21 C4 C 0 1 Y N N -20.471 24.363 -8.456 -3.409 -2.693 0.556 C21 JFB 4 JFB C22 C5 C 0 1 Y N N -21.213 24.236 -9.607 -2.807 -1.769 -0.277 C22 JFB 5 JFB C24 C6 C 0 1 Y N N -25.705 20.675 -10.610 -1.823 3.289 0.351 C24 JFB 6 JFB N01 N1 N 0 1 N N N -17.753 16.503 -12.866 5.716 -1.892 -0.252 N01 JFB 7 JFB C02 C7 C 0 1 Y N N -18.729 17.533 -12.627 4.368 -1.615 -0.129 C02 JFB 8 JFB N03 N2 N 0 1 Y N N -18.492 18.835 -12.539 3.371 -2.521 -0.071 N03 JFB 9 JFB N04 N3 N 0 1 Y N N -19.696 19.481 -12.293 2.144 -1.863 0.054 N04 JFB 10 JFB C05 C8 C 0 1 Y N N -20.654 18.619 -12.279 2.346 -0.566 0.075 C05 JFB 11 JFB C06 C9 C 0 1 Y N N -20.094 17.327 -12.435 3.793 -0.351 -0.036 C06 JFB 12 JFB C07 C10 C 0 1 N N N -20.735 15.992 -12.482 4.477 0.907 -0.048 C07 JFB 13 JFB N08 N4 N 0 1 N N N -21.169 14.983 -12.529 5.020 1.905 -0.058 N08 JFB 14 JFB C09 C11 C 0 1 Y N N -22.067 19.026 -11.934 1.307 0.484 0.196 C09 JFB 15 JFB C11 C12 C 0 1 Y N N -24.334 18.506 -11.360 0.636 2.632 1.025 C11 JFB 16 JFB C12 C13 C 0 1 Y N N -24.550 19.896 -11.075 -0.617 2.463 0.429 C12 JFB 17 JFB C14 C14 C 0 1 Y N N -22.260 20.388 -11.613 0.064 0.298 -0.398 C14 JFB 18 JFB N15 N5 N 0 1 Y N N -23.990 22.056 -10.856 -2.195 1.402 -0.757 N15 JFB 19 JFB C16 C15 C 0 1 N N N -23.206 23.292 -10.870 -2.893 0.394 -1.560 C16 JFB 20 JFB C18 C16 C 0 1 Y N N -22.729 22.790 -8.362 -4.801 -0.470 -0.164 C18 JFB 21 JFB C19 C17 C 0 1 Y N N -21.919 22.973 -7.231 -5.337 -1.437 0.665 C19 JFB 22 JFB N20 N6 N 0 1 Y N N -20.861 23.716 -7.299 -4.637 -2.504 0.998 N20 JFB 23 JFB C23 C18 C 0 1 Y N N -25.310 21.977 -10.506 -2.722 2.605 -0.375 C23 JFB 24 JFB H1 H1 H 0 1 N N N -22.879 17.048 -11.988 2.551 1.791 1.368 H1 JFB 25 JFB H2 H2 H 0 1 N N N -19.579 24.972 -8.456 -2.866 -3.579 0.850 H2 JFB 26 JFB H3 H3 H 0 1 N N N -20.910 24.750 -10.507 -1.801 -1.929 -0.635 H3 JFB 27 JFB H4 H4 H 0 1 N N N -26.689 20.288 -10.390 -1.960 4.268 0.785 H4 JFB 28 JFB H5 H5 H 0 1 N N N -18.206 15.612 -12.884 6.019 -2.812 -0.306 H5 JFB 29 JFB H6 H6 H 0 1 N N N -17.304 16.667 -13.745 6.359 -1.166 -0.285 H6 JFB 30 JFB H7 H7 H 0 1 N N N -17.599 19.276 -12.634 3.487 -3.483 -0.110 H7 JFB 31 JFB H8 H8 H 0 1 N N N -25.137 17.792 -11.250 0.854 3.533 1.578 H8 JFB 32 JFB H9 H9 H 0 1 N N N -21.445 21.092 -11.690 -0.145 -0.610 -0.945 H9 JFB 33 JFB H10 H10 H 0 1 N N N -22.539 23.282 -11.744 -2.184 -0.093 -2.228 H10 JFB 34 JFB H11 H11 H 0 1 N N N -23.892 24.149 -10.942 -3.675 0.875 -2.148 H11 JFB 35 JFB H12 H12 H 0 1 N N N -23.615 22.174 -8.306 -5.378 0.402 -0.433 H12 JFB 36 JFB H13 H13 H 0 1 N N N -22.179 22.492 -6.300 -6.340 -1.317 1.046 H13 JFB 37 JFB H14 H14 H 0 1 N N N -25.933 22.804 -10.200 -3.715 2.953 -0.620 H14 JFB 38 # # 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 JFB N01 C02 SING N N 1 JFB C02 N03 SING Y N 2 JFB C02 C06 DOUB Y N 3 JFB N03 N04 SING Y N 4 JFB N08 C07 TRIP N N 5 JFB C07 C06 SING N N 6 JFB C06 C05 SING Y N 7 JFB N04 C05 DOUB Y N 8 JFB C05 C09 SING N N 9 JFB C09 C10 DOUB Y N 10 JFB C09 C14 SING Y N 11 JFB C10 C11 SING Y N 12 JFB C14 C13 DOUB Y N 13 JFB C11 C12 DOUB Y N 14 JFB C13 C12 SING Y N 15 JFB C13 N15 SING Y N 16 JFB C12 C24 SING Y N 17 JFB C16 N15 SING N N 18 JFB C16 C17 SING N N 19 JFB N15 C23 SING Y N 20 JFB C24 C23 DOUB Y N 21 JFB C22 C17 DOUB Y N 22 JFB C22 C21 SING Y N 23 JFB C17 C18 SING Y N 24 JFB C21 N20 DOUB Y N 25 JFB C18 C19 DOUB Y N 26 JFB N20 C19 SING Y N 27 JFB C10 H1 SING N N 28 JFB C21 H2 SING N N 29 JFB C22 H3 SING N N 30 JFB C24 H4 SING N N 31 JFB N01 H5 SING N N 32 JFB N01 H6 SING N N 33 JFB N03 H7 SING N N 34 JFB C11 H8 SING N N 35 JFB C14 H9 SING N N 36 JFB C16 H10 SING N N 37 JFB C16 H11 SING N N 38 JFB C18 H12 SING N N 39 JFB C19 H13 SING N N 40 JFB C23 H14 SING N N 41 # # 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 JFB InChI InChI 1.03 "InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)" JFB InChIKey InChI 1.03 MOYIETQNOXXROV-UHFFFAOYSA-N JFB SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N" JFB SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N" JFB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N" JFB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JFB _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-(pyridin-4-ylmethyl)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 JFB "Create component" 2019-02-19 RCSB JFB "Initial release" 2019-09-18 RCSB ##