data_GQ8 # _chem_comp.id GQ8 _chem_comp.name "1-cyclopropyl-~{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 "C24 H26 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 414.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQ8 _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 6HT0 _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 GQ8 C1 C1 C 0 1 N N S -12.240 8.688 47.177 8.352 1.123 -0.389 C1 GQ8 1 GQ8 C2 C2 C 0 1 N N N -11.004 8.506 46.305 9.380 0.341 0.456 C2 GQ8 2 GQ8 C3 C3 C 0 1 N N N -11.309 7.329 45.451 8.542 -0.141 1.669 C3 GQ8 3 GQ8 N4 N1 N 0 1 Y N N -15.875 -4.748 53.958 -7.335 0.484 -0.062 N4 GQ8 4 GQ8 C5 C4 C 0 1 N N N -14.006 7.182 47.964 6.285 0.133 -1.184 C5 GQ8 5 GQ8 C6 C5 C 0 1 Y N N -14.355 5.773 48.306 4.849 -0.128 -0.810 C6 GQ8 6 GQ8 C8 C6 C 0 1 Y N N -14.708 2.878 50.263 1.346 0.528 -0.438 C8 GQ8 7 GQ8 C9 C7 C 0 1 Y N N -15.154 1.628 49.827 0.412 -0.345 0.097 C9 GQ8 8 GQ8 C10 C8 C 0 1 N N N -15.062 0.428 52.010 -1.906 -0.872 0.006 C10 GQ8 9 GQ8 C11 C9 C 0 1 Y N N -15.280 -0.927 52.576 -3.320 -0.449 -0.001 C11 GQ8 10 GQ8 C13 C10 C 0 1 Y N N -14.808 -2.805 54.005 -5.659 -0.978 -0.191 C13 GQ8 11 GQ8 C15 C11 C 0 1 N N N -16.693 -5.894 53.553 -8.102 1.724 0.084 C15 GQ8 12 GQ8 C16 C12 C 0 1 N N N -18.160 -5.834 53.799 -9.101 1.805 1.240 C16 GQ8 13 GQ8 C18 C13 C 0 1 Y N N -15.830 -3.519 53.364 -5.972 0.384 -0.011 C18 GQ8 14 GQ8 C19 C14 C 0 1 Y N N -16.578 -2.950 52.359 -4.946 1.312 0.173 C19 GQ8 15 GQ8 C21 C15 C 0 1 Y N N -15.563 1.440 48.497 0.804 -1.604 0.547 C21 GQ8 16 GQ8 C22 C16 C 0 1 Y N N -15.515 2.484 47.589 2.110 -1.994 0.469 C22 GQ8 17 GQ8 C23 C17 C 0 1 Y N N -15.050 3.712 48.030 3.067 -1.129 -0.068 C23 GQ8 18 GQ8 O O1 O 0 1 N N N -14.813 1.386 52.739 -1.621 -2.044 -0.149 O GQ8 19 GQ8 C20 C18 C 0 1 Y N N -16.312 -1.655 51.979 -3.647 0.905 0.177 C20 GQ8 20 GQ8 C17 C19 C 0 1 N N N -17.300 -6.750 54.610 -9.604 1.663 -0.198 C17 GQ8 21 GQ8 N3 N2 N 0 1 Y N N -14.959 -4.847 54.968 -7.881 -0.786 -0.272 N3 GQ8 22 GQ8 C14 C20 C 0 1 Y N N -14.321 -3.695 54.990 -6.932 -1.673 -0.359 C14 GQ8 23 GQ8 C12 C21 C 0 1 Y N N -14.524 -1.499 53.599 -4.325 -1.391 -0.186 C12 GQ8 24 GQ8 N2 N3 N 0 1 N N N -15.243 0.509 50.671 -0.930 0.040 0.185 N2 GQ8 25 GQ8 C7 C22 C 0 1 Y N N -14.650 3.921 49.349 2.676 0.142 -0.524 C7 GQ8 26 GQ8 N1 N4 N 0 1 Y N N -14.216 5.232 49.500 3.824 0.750 -0.989 N1 GQ8 27 GQ8 N5 N5 N 0 1 Y N N -14.850 4.908 47.389 4.406 -1.228 -0.275 N5 GQ8 28 GQ8 N N6 N 0 1 N N N -12.643 7.289 47.451 7.014 0.633 -0.011 N GQ8 29 GQ8 C C23 C 0 1 N N N -11.979 9.498 48.432 8.462 2.619 -0.090 C GQ8 30 GQ8 C4 C24 C 0 1 N N N -12.455 6.586 46.164 7.171 -0.428 1.007 C4 GQ8 31 GQ8 H1 H1 H 0 1 N N N -13.023 9.186 46.586 8.526 0.943 -1.450 H1 GQ8 32 GQ8 H2 H2 H 0 1 N N N -10.117 8.314 46.926 9.773 -0.508 -0.104 H2 GQ8 33 GQ8 H3 H3 H 0 1 N N N -10.832 9.399 45.686 10.190 0.996 0.779 H3 GQ8 34 GQ8 H4 H4 H 0 1 N N N -10.426 6.679 45.363 8.965 -1.049 2.099 H4 GQ8 35 GQ8 H5 H5 H 0 1 N N N -11.626 7.653 44.449 8.456 0.643 2.421 H5 GQ8 36 GQ8 H6 H6 H 0 1 N N N -14.097 7.802 48.868 6.745 -0.794 -1.529 H6 GQ8 37 GQ8 H7 H7 H 0 1 N N N -14.706 7.547 47.198 6.324 0.876 -1.980 H7 GQ8 38 GQ8 H8 H8 H 0 1 N N N -14.414 3.030 51.291 1.040 1.503 -0.787 H8 GQ8 39 GQ8 H9 H9 H 0 1 N N N -16.382 -6.414 52.635 -7.575 2.638 -0.190 H9 GQ8 40 GQ8 H10 H10 H 0 1 N N N -18.604 -4.941 54.263 -9.188 0.935 1.892 H10 GQ8 41 GQ8 H11 H11 H 0 1 N N N -18.860 -6.248 53.058 -9.231 2.772 1.726 H11 GQ8 42 GQ8 H12 H12 H 0 1 N N N -17.363 -3.512 51.875 -5.183 2.356 0.312 H12 GQ8 43 GQ8 H13 H13 H 0 1 N N N -15.919 0.471 48.179 0.068 -2.276 0.963 H13 GQ8 44 GQ8 H14 H14 H 0 1 N N N -15.831 2.345 46.566 2.404 -2.972 0.822 H14 GQ8 45 GQ8 H15 H15 H 0 1 N N N -16.910 -1.194 51.207 -2.859 1.630 0.320 H15 GQ8 46 GQ8 H16 H16 H 0 1 N N N -17.366 -7.839 54.466 -10.066 2.537 -0.657 H16 GQ8 47 GQ8 H17 H17 H 0 1 N N N -17.111 -6.531 55.671 -10.023 0.701 -0.492 H17 GQ8 48 GQ8 H18 H18 H 0 1 N N N -13.522 -3.459 55.677 -7.064 -2.733 -0.519 H18 GQ8 49 GQ8 H19 H19 H 0 1 N N N -13.730 -0.940 54.071 -4.076 -2.433 -0.324 H19 GQ8 50 GQ8 H20 H20 H 0 1 N N N -15.473 -0.352 50.217 -1.158 0.963 0.375 H20 GQ8 51 GQ8 H21 H21 H 0 1 N N N -13.873 5.669 50.332 3.889 1.639 -1.372 H21 GQ8 52 GQ8 H24 H24 H 0 1 N N N -12.910 9.589 49.011 8.304 2.789 0.976 H24 GQ8 53 GQ8 H25 H25 H 0 1 N N N -11.216 8.993 49.042 9.453 2.974 -0.371 H25 GQ8 54 GQ8 H26 H26 H 0 1 N N N -11.621 10.500 48.154 7.707 3.160 -0.659 H26 GQ8 55 GQ8 H27 H27 H 0 1 N N N -13.375 6.632 45.563 7.175 -1.410 0.534 H27 GQ8 56 GQ8 H28 H28 H 0 1 N N N -12.182 5.534 46.337 6.372 -0.366 1.747 H28 GQ8 57 # 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 GQ8 C3 C4 SING N N 1 GQ8 C3 C2 SING N N 2 GQ8 C4 N SING N N 3 GQ8 C2 C1 SING N N 4 GQ8 C1 N SING N N 5 GQ8 C1 C SING N N 6 GQ8 N5 C23 SING Y N 7 GQ8 N5 C6 DOUB Y N 8 GQ8 N C5 SING N N 9 GQ8 C22 C23 DOUB Y N 10 GQ8 C22 C21 SING Y N 11 GQ8 C5 C6 SING N N 12 GQ8 C23 C7 SING Y N 13 GQ8 C6 N1 SING Y N 14 GQ8 C21 C9 DOUB Y N 15 GQ8 C7 N1 SING Y N 16 GQ8 C7 C8 DOUB Y N 17 GQ8 C9 C8 SING Y N 18 GQ8 C9 N2 SING N N 19 GQ8 N2 C10 SING N N 20 GQ8 C20 C19 DOUB Y N 21 GQ8 C20 C11 SING Y N 22 GQ8 C10 C11 SING N N 23 GQ8 C10 O DOUB N N 24 GQ8 C19 C18 SING Y N 25 GQ8 C11 C12 DOUB Y N 26 GQ8 C18 N4 SING Y N 27 GQ8 C18 C13 DOUB Y N 28 GQ8 C15 C16 SING N N 29 GQ8 C15 N4 SING N N 30 GQ8 C15 C17 SING N N 31 GQ8 C12 C13 SING Y N 32 GQ8 C16 C17 SING N N 33 GQ8 N4 N3 SING Y N 34 GQ8 C13 C14 SING Y N 35 GQ8 N3 C14 DOUB Y N 36 GQ8 C1 H1 SING N N 37 GQ8 C2 H2 SING N N 38 GQ8 C2 H3 SING N N 39 GQ8 C3 H4 SING N N 40 GQ8 C3 H5 SING N N 41 GQ8 C5 H6 SING N N 42 GQ8 C5 H7 SING N N 43 GQ8 C8 H8 SING N N 44 GQ8 C15 H9 SING N N 45 GQ8 C16 H10 SING N N 46 GQ8 C16 H11 SING N N 47 GQ8 C19 H12 SING N N 48 GQ8 C21 H13 SING N N 49 GQ8 C22 H14 SING N N 50 GQ8 C20 H15 SING N N 51 GQ8 C17 H16 SING N N 52 GQ8 C17 H17 SING N N 53 GQ8 C14 H18 SING N N 54 GQ8 C12 H19 SING N N 55 GQ8 N2 H20 SING N N 56 GQ8 N1 H21 SING N N 57 GQ8 C H24 SING N N 58 GQ8 C H25 SING N N 59 GQ8 C H26 SING N N 60 GQ8 C4 H27 SING N N 61 GQ8 C4 H28 SING N N 62 # 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 GQ8 InChI InChI 1.03 "InChI=1S/C24H26N6O/c1-15-3-2-10-29(15)14-23-27-20-8-5-18(12-21(20)28-23)26-24(31)16-4-9-22-17(11-16)13-25-30(22)19-6-7-19/h4-5,8-9,11-13,15,19H,2-3,6-7,10,14H2,1H3,(H,26,31)(H,27,28)/t15-/m0/s1" GQ8 InChIKey InChI 1.03 FTNYJPRHIRILOI-HNNXBMFYSA-N GQ8 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2" GQ8 SMILES CACTVS 3.385 "C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(ncc5c4)C6CC6)ccc3n2" GQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6" GQ8 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C6CC6" # 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 GQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-cyclopropyl-~{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 GQ8 "Create component" 2018-10-02 EBI GQ8 "Initial release" 2018-10-17 RCSB #