data_GQ5 # _chem_comp.id GQ5 _chem_comp.name "1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-02 _chem_comp.pdbx_modified_date 2018-10-12 _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 388.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQ5 _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 6HT1 _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 GQ5 C7 C1 C 0 1 Y N N -14.709 3.753 49.689 -2.046 0.215 0.496 C7 GQ5 1 GQ5 C9 C2 C 0 1 Y N N -15.185 1.441 50.165 0.227 -0.232 -0.118 C9 GQ5 2 GQ5 N1 N1 N 0 1 Y N N -14.349 5.089 49.860 -3.213 0.815 0.927 N1 GQ5 3 GQ5 C2 C3 C 0 1 N N N -11.186 8.386 46.575 -8.764 0.102 -0.401 C2 GQ5 4 GQ5 N2 N2 N 0 1 N N N -15.286 0.355 51.066 1.552 0.195 -0.257 N2 GQ5 5 GQ5 C10 C4 C 0 1 N N N -15.124 0.372 52.414 2.565 -0.661 -0.020 C10 GQ5 6 GQ5 C4 C5 C 0 1 N N N -12.560 6.407 46.559 -6.541 -0.653 -0.915 C4 GQ5 7 GQ5 N3 N3 N 0 1 Y N N -16.351 -5.273 54.154 8.535 -0.322 0.163 N3 GQ5 8 GQ5 N5 N4 N 0 1 Y N N -14.925 4.759 47.734 -3.724 -1.236 0.385 N5 GQ5 9 GQ5 C6 C6 C 0 1 Y N N -14.487 5.635 48.666 -4.203 -0.115 0.839 C6 GQ5 10 GQ5 O O1 O 0 1 N N N -15.056 1.405 53.077 2.329 -1.827 0.233 O GQ5 11 GQ5 C11 C7 C 0 1 Y N N -15.143 -0.961 53.085 3.962 -0.184 -0.068 C11 GQ5 12 GQ5 C18 C8 C 0 1 Y N N -14.289 -1.183 54.170 4.232 1.161 -0.361 C18 GQ5 13 GQ5 C17 C9 C 0 1 Y N N -14.276 -2.401 54.836 5.514 1.618 -0.409 C17 GQ5 14 GQ5 C16 C10 C 0 1 Y N N -15.149 -3.388 54.415 6.578 0.748 -0.166 C16 GQ5 15 GQ5 N4 N5 N 0 1 Y N N -15.339 -4.662 54.837 7.937 0.905 -0.141 N4 GQ5 16 GQ5 C15 C11 C 0 1 N N N -14.557 -5.411 55.804 8.652 2.158 -0.394 C15 GQ5 17 GQ5 C14 C12 C 0 1 Y N N -16.779 -4.394 53.273 7.624 -1.236 0.330 C14 GQ5 18 GQ5 C13 C13 C 0 1 Y N N -16.051 -3.175 53.363 6.321 -0.606 0.130 C13 GQ5 19 GQ5 C12 C14 C 0 1 Y N N -16.025 -1.965 52.674 5.005 -1.069 0.177 C12 GQ5 20 GQ5 C8 C15 C 0 1 Y N N -14.751 2.698 50.597 -0.734 0.644 0.359 C8 GQ5 21 GQ5 C19 C16 C 0 1 Y N N -15.583 1.248 48.834 -0.120 -1.538 -0.459 C19 GQ5 22 GQ5 C20 C17 C 0 1 Y N N -15.539 2.297 47.923 -1.406 -1.974 -0.320 C20 GQ5 23 GQ5 C21 C18 C 0 1 Y N N -15.088 3.539 48.367 -2.391 -1.105 0.157 C21 GQ5 24 GQ5 C5 C19 C 0 1 N N N -14.144 7.051 48.331 -5.645 0.122 1.206 C5 GQ5 25 GQ5 N N6 N 0 1 N N N -12.780 7.185 47.797 -6.401 0.497 0.004 N GQ5 26 GQ5 C1 C20 C 0 1 N N S -12.426 8.585 47.436 -7.748 0.982 0.356 C1 GQ5 27 GQ5 C C21 C 0 1 N N N -12.190 9.470 48.641 -7.904 2.443 -0.071 C GQ5 28 GQ5 C3 C22 C 0 1 N N N -11.623 7.269 45.690 -7.927 -0.463 -1.579 C3 GQ5 29 GQ5 H1 H1 H 0 1 N N N -14.051 5.536 50.703 -3.308 1.730 1.237 H1 GQ5 30 GQ5 H2 H2 H 0 1 N N N -10.315 8.101 47.183 -9.126 -0.705 0.236 H2 GQ5 31 GQ5 H3 H3 H 0 1 N N N -10.949 9.290 45.995 -9.596 0.703 -0.769 H3 GQ5 32 GQ5 H4 H4 H 0 1 N N N -15.503 -0.533 50.661 1.741 1.108 -0.525 H4 GQ5 33 GQ5 H5 H5 H 0 1 N N N -13.514 6.234 46.040 -5.753 -0.635 -1.668 H5 GQ5 34 GQ5 H6 H6 H 0 1 N N N -12.088 5.441 46.791 -6.510 -1.589 -0.358 H6 GQ5 35 GQ5 H8 H8 H 0 1 N N N -13.628 -0.393 54.495 3.415 1.842 -0.551 H8 GQ5 36 GQ5 H9 H9 H 0 1 N N N -13.602 -2.574 55.662 5.708 2.656 -0.635 H9 GQ5 37 GQ5 H10 H10 H 0 1 N N N -14.924 -6.447 55.849 8.873 2.243 -1.458 H10 GQ5 38 GQ5 H11 H11 H 0 1 N N N -13.500 -5.409 55.500 8.031 2.999 -0.084 H11 GQ5 39 GQ5 H12 H12 H 0 1 N N N -14.655 -4.944 56.795 9.583 2.166 0.173 H12 GQ5 40 GQ5 H13 H13 H 0 1 N N N -17.580 -4.575 52.572 7.799 -2.274 0.572 H13 GQ5 41 GQ5 H14 H14 H 0 1 N N N -16.680 -1.804 51.830 4.799 -2.105 0.403 H14 GQ5 42 GQ5 H15 H15 H 0 1 N N N -14.452 2.849 51.624 -0.463 1.656 0.622 H15 GQ5 43 GQ5 H16 H16 H 0 1 N N N -15.927 0.275 48.514 0.637 -2.213 -0.830 H16 GQ5 44 GQ5 H17 H17 H 0 1 N N N -15.846 2.153 46.898 -1.666 -2.987 -0.590 H17 GQ5 45 GQ5 H18 H18 H 0 1 N N N -14.228 7.660 49.243 -6.066 -0.789 1.631 H18 GQ5 46 GQ5 H19 H19 H 0 1 N N N -14.856 7.418 47.578 -5.706 0.927 1.939 H19 GQ5 47 GQ5 H21 H21 H 0 1 N N N -13.226 9.020 46.819 -7.906 0.890 1.431 H21 GQ5 48 GQ5 H22 H22 H 0 1 N N N -13.124 9.568 49.213 -8.906 2.790 0.180 H22 GQ5 49 GQ5 H23 H23 H 0 1 N N N -11.415 9.021 49.279 -7.166 3.055 0.448 H23 GQ5 50 GQ5 H24 H24 H 0 1 N N N -11.859 10.464 48.306 -7.750 2.525 -1.147 H24 GQ5 51 GQ5 H25 H25 H 0 1 N N N -10.756 6.680 45.356 -8.330 -1.416 -1.922 H25 GQ5 52 GQ5 H26 H26 H 0 1 N N N -12.161 7.659 44.813 -7.872 0.254 -2.398 H26 GQ5 53 # 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 GQ5 C3 C4 SING N N 1 GQ5 C3 C2 SING N N 2 GQ5 C4 N SING N N 3 GQ5 C2 C1 SING N N 4 GQ5 C1 N SING N N 5 GQ5 C1 C SING N N 6 GQ5 N5 C21 SING Y N 7 GQ5 N5 C6 DOUB Y N 8 GQ5 N C5 SING N N 9 GQ5 C20 C21 DOUB Y N 10 GQ5 C20 C19 SING Y N 11 GQ5 C5 C6 SING N N 12 GQ5 C21 C7 SING Y N 13 GQ5 C6 N1 SING Y N 14 GQ5 C19 C9 DOUB Y N 15 GQ5 C7 N1 SING Y N 16 GQ5 C7 C8 DOUB Y N 17 GQ5 C9 C8 SING Y N 18 GQ5 C9 N2 SING N N 19 GQ5 N2 C10 SING N N 20 GQ5 C10 O DOUB N N 21 GQ5 C10 C11 SING N N 22 GQ5 C12 C11 DOUB Y N 23 GQ5 C12 C13 SING Y N 24 GQ5 C11 C18 SING Y N 25 GQ5 C14 C13 SING Y N 26 GQ5 C14 N3 DOUB Y N 27 GQ5 C13 C16 DOUB Y N 28 GQ5 N3 N4 SING Y N 29 GQ5 C18 C17 DOUB Y N 30 GQ5 C16 C17 SING Y N 31 GQ5 C16 N4 SING Y N 32 GQ5 N4 C15 SING N N 33 GQ5 N1 H1 SING N N 34 GQ5 C2 H2 SING N N 35 GQ5 C2 H3 SING N N 36 GQ5 N2 H4 SING N N 37 GQ5 C4 H5 SING N N 38 GQ5 C4 H6 SING N N 39 GQ5 C18 H8 SING N N 40 GQ5 C17 H9 SING N N 41 GQ5 C15 H10 SING N N 42 GQ5 C15 H11 SING N N 43 GQ5 C15 H12 SING N N 44 GQ5 C14 H13 SING N N 45 GQ5 C12 H14 SING N N 46 GQ5 C8 H15 SING N N 47 GQ5 C19 H16 SING N N 48 GQ5 C20 H17 SING N N 49 GQ5 C5 H18 SING N N 50 GQ5 C5 H19 SING N N 51 GQ5 C1 H21 SING N N 52 GQ5 C H22 SING N N 53 GQ5 C H23 SING N N 54 GQ5 C H24 SING N N 55 GQ5 C3 H25 SING N N 56 GQ5 C3 H26 SING N N 57 # 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 GQ5 InChI InChI 1.03 "InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1" GQ5 InChIKey InChI 1.03 QGNDVASWIHEXCL-AWEZNQCLSA-N GQ5 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2" GQ5 SMILES CACTVS 3.385 "C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2" GQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C" GQ5 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C" # 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 GQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQ5 "Create component" 2018-10-02 EBI GQ5 "Initial release" 2018-10-17 RCSB #