data_8GV # _chem_comp.id 8GV _chem_comp.name "6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-05 _chem_comp.pdbx_modified_date 2017-06-02 _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 448.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GV _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 5UOR _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 8GV N1 N1 N 0 1 Y N N 8.527 52.150 -8.849 -8.282 -0.943 0.216 N1 8GV 1 8GV N3 N2 N 0 1 Y N N 8.004 53.420 -8.858 -7.641 0.168 0.130 N3 8GV 2 8GV C4 C1 C 0 1 Y N N 7.201 56.152 -8.128 -5.593 2.291 -0.066 C4 8GV 3 8GV C5 C2 C 0 1 Y N N 7.909 58.119 -6.972 -3.264 2.777 -0.185 C5 8GV 4 8GV C6 C3 C 0 1 Y N N 11.507 60.692 -3.831 1.979 1.212 -0.178 C6 8GV 5 8GV C7 C4 C 0 1 Y N N 9.384 52.085 -7.858 -7.442 -1.944 0.238 C7 8GV 6 8GV C8 C5 C 0 1 Y N N 11.059 59.530 -4.424 0.620 0.893 -0.173 C8 8GV 7 8GV C10 C6 C 0 1 Y N N 12.722 60.615 -3.174 2.923 0.199 -0.217 C10 8GV 8 8GV C13 C7 C 0 1 Y N N 8.543 54.115 -7.880 -6.349 -0.071 0.093 C13 8GV 9 8GV C15 C8 C 0 1 N N N 11.032 57.276 -5.106 -1.279 -0.453 -0.192 C15 8GV 10 8GV C17 C9 C 0 1 N N N 15.059 64.080 -2.631 7.581 -1.209 -0.442 C17 8GV 11 8GV C20 C10 C 0 1 N N N 11.723 53.625 -6.427 -4.808 -2.984 1.444 C20 8GV 12 8GV C21 C11 C 0 1 N N N 10.001 52.606 -4.970 -4.904 -3.120 -1.049 C21 8GV 13 8GV C22 C12 C 0 1 N N N 17.190 64.761 -1.596 9.932 -1.772 -0.584 C22 8GV 14 8GV C24 C13 C 0 1 N N N 10.255 53.609 -6.067 -4.930 -2.173 0.152 C24 8GV 15 8GV C1 C14 C 0 1 Y N N 7.014 57.484 -7.812 -4.574 3.225 -0.157 C1 8GV 16 8GV C2 C15 C 0 1 Y N N 12.949 58.276 -3.721 1.174 -1.448 -0.235 C2 8GV 17 8GV C3 C16 C 0 1 Y N N 13.424 59.426 -3.120 2.521 -1.129 -0.245 C3 8GV 18 8GV C9 C17 C 0 1 Y N N 11.746 58.352 -4.380 0.230 -0.448 -0.207 C9 8GV 19 8GV N2 N3 N 0 1 Y N N 9.180 56.103 -6.777 -4.002 0.542 -0.034 N2 8GV 20 8GV N4 N4 N 0 1 Y N N 9.422 53.292 -7.227 -6.192 -1.429 0.161 N4 8GV 21 8GV N5 N5 N 0 1 N N N 9.906 58.020 -5.624 -1.694 0.954 -0.147 N5 8GV 22 8GV N6 N6 N 0 1 N N N 15.714 64.804 -1.503 8.957 -0.695 -0.370 N6 8GV 23 8GV O1 O1 O 0 1 N N N 8.989 60.197 -5.380 -0.602 2.943 -0.102 O1 8GV 24 8GV O2 O2 O 0 1 N N N 13.150 63.934 -1.052 6.864 0.619 0.964 O2 8GV 25 8GV O3 O3 O 0 1 N N N 13.290 61.703 -2.537 4.247 0.507 -0.227 O3 8GV 26 8GV C11 C18 C 0 1 Y N N 8.288 55.505 -7.581 -5.270 0.936 -0.005 C11 8GV 27 8GV C12 C19 C 0 1 Y N N 8.981 57.395 -6.481 -3.009 1.411 -0.121 C12 8GV 28 8GV C23 C20 C 0 1 N N N 12.934 62.913 -3.201 5.166 -0.586 -0.267 C23 8GV 29 8GV C14 C21 C 0 1 N N N 9.835 59.332 -5.193 -0.595 1.728 -0.137 C14 8GV 30 8GV C16 C22 C 0 1 N N N 15.251 64.448 -0.132 9.193 -0.017 0.913 C16 8GV 31 8GV C18 C23 C 0 1 N N N 13.792 64.838 -0.146 8.194 1.133 1.068 C18 8GV 32 8GV C19 C24 C 0 1 N N S 13.547 64.076 -2.434 6.598 -0.047 -0.274 C19 8GV 33 8GV H1 H1 H 0 1 N N N 6.517 55.634 -8.783 -6.625 2.608 -0.038 H1 8GV 34 8GV H2 H2 H 0 1 N N N 7.775 59.157 -6.705 -2.448 3.481 -0.256 H2 8GV 35 8GV H3 H3 H 0 1 N N N 10.941 61.611 -3.877 2.293 2.245 -0.156 H3 8GV 36 8GV H4 H4 H 0 1 N N N 9.965 51.216 -7.586 -7.698 -2.991 0.305 H4 8GV 37 8GV H5 H5 H 0 1 N N N 10.711 56.471 -4.429 -1.661 -0.928 -1.095 H5 8GV 38 8GV H6 H6 H 0 1 N N N 11.647 56.852 -5.914 -1.642 -0.980 0.691 H6 8GV 39 8GV H7 H7 H 0 1 N N N 15.426 63.043 -2.662 7.420 -1.684 -1.410 H7 8GV 40 8GV H8 H8 H 0 1 N N N 15.302 64.583 -3.578 7.423 -1.938 0.353 H8 8GV 41 8GV H9 H9 H 0 1 N N N 12.318 53.866 -5.533 -3.869 -3.538 1.438 H9 8GV 42 8GV H10 H10 H 0 1 N N N 12.018 52.636 -6.808 -4.826 -2.309 2.300 H10 8GV 43 8GV H11 H11 H 0 1 N N N 11.902 54.385 -7.202 -5.641 -3.683 1.514 H11 8GV 44 8GV H12 H12 H 0 1 N N N 10.629 52.847 -4.099 -4.991 -2.542 -1.969 H12 8GV 45 8GV H13 H13 H 0 1 N N N 8.941 52.642 -4.679 -3.965 -3.674 -1.055 H13 8GV 46 8GV H14 H14 H 0 1 N N N 10.248 51.597 -5.332 -5.738 -3.819 -0.979 H14 8GV 47 8GV H15 H15 H 0 1 N N N 17.627 65.306 -0.746 9.776 -2.214 -1.568 H15 8GV 48 8GV H16 H16 H 0 1 N N N 17.528 63.715 -1.574 10.942 -1.364 -0.526 H16 8GV 49 8GV H17 H17 H 0 1 N N N 17.512 65.231 -2.537 9.804 -2.536 0.182 H17 8GV 50 8GV H18 H18 H 0 1 N N N 9.981 54.607 -5.693 -4.097 -1.474 0.082 H18 8GV 51 8GV H19 H19 H 0 1 N N N 6.173 58.026 -8.219 -4.797 4.281 -0.207 H19 8GV 52 8GV H20 H20 H 0 1 N N N 13.504 57.350 -3.674 0.865 -2.483 -0.257 H20 8GV 53 8GV H21 H21 H 0 1 N N N 14.367 59.395 -2.595 3.261 -1.916 -0.275 H21 8GV 54 8GV H23 H23 H 0 1 N N N 13.322 62.901 -4.230 5.019 -1.217 0.609 H23 8GV 55 8GV H24 H24 H 0 1 N N N 11.839 63.017 -3.223 4.995 -1.172 -1.170 H24 8GV 56 8GV H25 H25 H 0 1 N N N 15.369 63.371 0.057 9.060 -0.727 1.729 H25 8GV 57 8GV H26 H26 H 0 1 N N N 15.804 65.016 0.631 10.209 0.377 0.934 H26 8GV 58 8GV H27 H27 H 0 1 N N N 13.677 65.875 -0.495 8.362 1.869 0.282 H27 8GV 59 8GV H28 H28 H 0 1 N N N 13.361 64.740 0.861 8.328 1.602 2.042 H28 8GV 60 8GV H29 H29 H 0 1 N N N 13.140 65.014 -2.839 6.720 0.655 -1.099 H29 8GV 61 # 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 8GV N3 N1 SING Y N 1 8GV N3 C13 DOUB Y N 2 8GV N1 C7 DOUB Y N 3 8GV C4 C1 DOUB Y N 4 8GV C4 C11 SING Y N 5 8GV C13 C11 SING N N 6 8GV C13 N4 SING Y N 7 8GV C7 N4 SING Y N 8 8GV C1 C5 SING Y N 9 8GV C11 N2 DOUB Y N 10 8GV N4 C24 SING N N 11 8GV C5 C12 DOUB Y N 12 8GV N2 C12 SING Y N 13 8GV C12 N5 SING N N 14 8GV C20 C24 SING N N 15 8GV C24 C21 SING N N 16 8GV N5 C14 SING N N 17 8GV N5 C15 SING N N 18 8GV O1 C14 DOUB N N 19 8GV C14 C8 SING N N 20 8GV C15 C9 SING N N 21 8GV C8 C9 DOUB Y N 22 8GV C8 C6 SING Y N 23 8GV C9 C2 SING Y N 24 8GV C6 C10 DOUB Y N 25 8GV C2 C3 DOUB Y N 26 8GV C23 O3 SING N N 27 8GV C23 C19 SING N N 28 8GV C10 C3 SING Y N 29 8GV C10 O3 SING N N 30 8GV C17 C19 SING N N 31 8GV C17 N6 SING N N 32 8GV C19 O2 SING N N 33 8GV C22 N6 SING N N 34 8GV N6 C16 SING N N 35 8GV O2 C18 SING N N 36 8GV C18 C16 SING N N 37 8GV C4 H1 SING N N 38 8GV C5 H2 SING N N 39 8GV C6 H3 SING N N 40 8GV C7 H4 SING N N 41 8GV C15 H5 SING N N 42 8GV C15 H6 SING N N 43 8GV C17 H7 SING N N 44 8GV C17 H8 SING N N 45 8GV C20 H9 SING N N 46 8GV C20 H10 SING N N 47 8GV C20 H11 SING N N 48 8GV C21 H12 SING N N 49 8GV C21 H13 SING N N 50 8GV C21 H14 SING N N 51 8GV C22 H15 SING N N 52 8GV C22 H16 SING N N 53 8GV C22 H17 SING N N 54 8GV C24 H18 SING N N 55 8GV C1 H19 SING N N 56 8GV C2 H20 SING N N 57 8GV C3 H21 SING N N 58 8GV C23 H23 SING N N 59 8GV C23 H24 SING N N 60 8GV C16 H25 SING N N 61 8GV C16 H26 SING N N 62 8GV C18 H27 SING N N 63 8GV C18 H28 SING N N 64 8GV C19 H29 SING N N 65 # 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 8GV SMILES ACDLabs 12.01 "n1cn(c(n1)c2cccc(n2)N5Cc3c(cc(cc3)OCC4CN(C)CCO4)C5=O)C(C)C" 8GV InChI InChI 1.03 "InChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1" 8GV InChIKey InChI 1.03 NRGCVZHEQBOONX-IBGZPJMESA-N 8GV SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=O" 8GV SMILES CACTVS 3.385 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[CH]5CN(C)CCO5)cc4C3=O" 8GV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC[C@@H]5CN(CCO5)C" 8GV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OCC5CN(CCO5)C" # 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 8GV "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one" 8GV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[[(2~{S})-4-methylmorpholin-2-yl]methoxy]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-3~{H}-isoindol-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8GV "Create component" 2017-02-05 RCSB 8GV "Initial release" 2017-06-07 RCSB #