data_JQB # _chem_comp.id JQB _chem_comp.name "5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-19 _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 330.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQB _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 6QR2 _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 JQB C10 C1 C 0 1 Y N N -25.339 22.057 -10.438 -2.714 -2.377 -0.347 C10 JQB 1 JQB C13 C2 C 0 1 Y N N -23.578 20.863 -11.142 -0.748 -1.300 -0.516 C13 JQB 2 JQB C15 C3 C 0 1 Y N N -22.152 19.051 -11.905 1.592 -0.789 -0.336 C15 JQB 3 JQB C17 C4 C 0 1 Y N N -24.475 18.562 -11.404 0.779 -2.865 0.547 C17 JQB 4 JQB C20 C5 C 0 1 N N N -20.898 15.955 -12.533 4.141 -0.296 1.547 C20 JQB 5 JQB C22 C6 C 0 1 Y N N -18.882 17.475 -12.611 4.685 1.288 -0.344 C22 JQB 6 JQB O01 O1 O 0 1 N N N -21.694 25.600 -10.106 -5.162 -0.220 0.029 O01 JQB 7 JQB C02 C7 C 0 1 Y N N -21.827 24.621 -9.082 -4.330 0.829 0.250 C02 JQB 8 JQB N03 N1 N 0 1 Y N N -21.250 24.816 -7.935 -4.658 1.748 1.142 N03 JQB 9 JQB C04 C8 C 0 1 Y N N -21.352 23.920 -6.949 -3.877 2.784 1.388 C04 JQB 10 JQB C05 C9 C 0 1 Y N N -22.082 22.729 -7.114 -2.683 2.945 0.715 C05 JQB 11 JQB C06 C10 C 0 1 Y N N -22.716 22.478 -8.328 -2.303 2.001 -0.229 C06 JQB 12 JQB C07 C11 C 0 1 Y N N -22.580 23.465 -9.353 -3.140 0.924 -0.460 C07 JQB 13 JQB C08 C12 C 0 1 N N N -23.215 23.305 -10.696 -2.768 -0.129 -1.472 C08 JQB 14 JQB N09 N2 N 0 1 Y N N -24.033 22.103 -10.754 -2.096 -1.241 -0.795 N09 JQB 15 JQB C11 C13 C 0 1 Y N N -25.776 20.718 -10.621 -1.814 -3.191 0.230 C11 JQB 16 JQB C12 C14 C 0 1 Y N N -24.661 19.950 -11.067 -0.513 -2.525 0.139 C12 JQB 17 JQB C14 C15 C 0 1 Y N N -22.299 20.411 -11.546 0.313 -0.436 -0.750 C14 JQB 18 JQB C16 C16 C 0 1 Y N N -23.229 18.113 -11.817 1.815 -2.009 0.312 C16 JQB 19 JQB C18 C17 C 0 1 Y N N -20.766 18.589 -12.244 2.727 0.131 -0.585 C18 JQB 20 JQB C19 C18 C 0 1 Y N N -20.249 17.313 -12.438 3.885 0.343 0.291 C19 JQB 21 JQB N21 N3 N 0 1 N N N -21.345 14.905 -12.618 4.344 -0.802 2.543 N21 JQB 22 JQB N23 N4 N 0 1 Y N N -18.594 18.806 -12.491 4.077 1.626 -1.499 N23 JQB 23 JQB N24 N5 N 0 1 Y N N -19.729 19.471 -12.245 2.884 0.910 -1.630 N24 JQB 24 JQB N25 N6 N 0 1 N N N -17.913 16.444 -12.866 5.881 1.793 0.127 N25 JQB 25 JQB H1 H1 H 0 1 N N N -25.945 22.887 -10.106 -3.769 -2.586 -0.438 H1 JQB 26 JQB H2 H2 H 0 1 N N N -25.303 17.873 -11.335 0.958 -3.804 1.049 H2 JQB 27 JQB H3 H3 H 0 1 N N N -20.864 24.114 -6.006 -4.177 3.515 2.124 H3 JQB 28 JQB H4 H4 H 0 1 N N N -22.150 22.015 -6.306 -2.050 3.796 0.922 H4 JQB 29 JQB H5 H5 H 0 1 N N N -23.287 21.575 -8.489 -1.373 2.104 -0.769 H5 JQB 30 JQB H7 H7 H 0 1 N N N -22.426 23.239 -11.460 -3.669 -0.494 -1.964 H7 JQB 31 JQB H8 H8 H 0 1 N N N -23.849 24.180 -10.899 -2.097 0.302 -2.215 H8 JQB 32 JQB H9 H9 H 0 1 N N N -26.776 20.347 -10.452 -2.013 -4.154 0.676 H9 JQB 33 JQB H10 H10 H 0 1 N N N -21.457 21.087 -11.579 0.145 0.506 -1.250 H10 JQB 34 JQB H11 H11 H 0 1 N N N -23.075 17.074 -12.068 2.812 -2.274 0.629 H11 JQB 35 JQB H12 H12 H 0 1 N N N -17.685 19.215 -12.573 4.417 2.268 -2.142 H12 JQB 36 JQB H13 H13 H 0 1 N N N -18.373 15.557 -12.910 6.365 2.456 -0.390 H13 JQB 37 JQB H14 H14 H 0 1 N N N -17.455 16.625 -13.736 6.238 1.485 0.975 H14 JQB 38 JQB H15 H15 H 0 1 N N N -21.161 26.320 -9.789 -5.819 -0.062 -0.663 H15 JQB 39 # # 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 JQB N25 C22 SING N N 1 JQB N21 C20 TRIP N N 2 JQB C22 N23 SING Y N 3 JQB C22 C19 DOUB Y N 4 JQB C20 C19 SING N N 5 JQB N23 N24 SING Y N 6 JQB C19 C18 SING Y N 7 JQB N24 C18 DOUB Y N 8 JQB C18 C15 SING N N 9 JQB C15 C16 DOUB Y N 10 JQB C15 C14 SING Y N 11 JQB C16 C17 SING Y N 12 JQB C14 C13 DOUB Y N 13 JQB C17 C12 DOUB Y N 14 JQB C13 C12 SING Y N 15 JQB C13 N09 SING Y N 16 JQB C12 C11 SING Y N 17 JQB N09 C08 SING N N 18 JQB N09 C10 SING Y N 19 JQB C08 C07 SING N N 20 JQB C11 C10 DOUB Y N 21 JQB O01 C02 SING N N 22 JQB C07 C02 SING Y N 23 JQB C07 C06 DOUB Y N 24 JQB C02 N03 DOUB Y N 25 JQB C06 C05 SING Y N 26 JQB N03 C04 SING Y N 27 JQB C05 C04 DOUB Y N 28 JQB C10 H1 SING N N 29 JQB C17 H2 SING N N 30 JQB C04 H3 SING N N 31 JQB C05 H4 SING N N 32 JQB C06 H5 SING N N 33 JQB C08 H7 SING N N 34 JQB C08 H8 SING N N 35 JQB C11 H9 SING N N 36 JQB C14 H10 SING N N 37 JQB C16 H11 SING N N 38 JQB N23 H12 SING N N 39 JQB N25 H13 SING N N 40 JQB N25 H14 SING N N 41 JQB O01 H15 SING N N 42 # # 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 JQB InChI InChI 1.03 "InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)" JQB InChIKey InChI 1.03 RTLAMMYDMUSFRK-UHFFFAOYSA-N JQB SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N" JQB SMILES CACTVS 3.385 "Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N" JQB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" JQB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N" # _pdbx_chem_comp_identifier.comp_id JQB _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-[(2-oxidanylpyridin-3-yl)methyl]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 JQB "Create component" 2019-03-19 RCSB JQB "Initial release" 2019-09-18 RCSB ##