data_8GY # _chem_comp.id 8GY _chem_comp.name "2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 N5 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 393.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GY _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 5UOX _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 8GY C5 C1 C 0 1 Y N N -2.680 7.705 29.345 -4.611 0.430 -0.040 C5 8GY 1 8GY C6 C2 C 0 1 Y N N -2.688 8.893 28.608 -4.843 1.793 -0.172 C6 8GY 2 8GY C7 C3 C 0 1 Y N N -1.891 9.015 27.488 -3.780 2.677 -0.220 C7 8GY 3 8GY C8 C4 C 0 1 Y N N -1.084 7.963 27.112 -2.489 2.208 -0.136 C8 8GY 4 8GY C13 C5 C 0 1 Y N N -1.048 6.757 27.829 -2.241 0.839 -0.003 C13 8GY 5 8GY C15 C6 C 0 1 Y N N 1.337 5.954 25.145 1.238 1.997 -0.001 C15 8GY 6 8GY C17 C7 C 0 1 Y N N 2.806 4.263 24.282 3.138 3.457 0.030 C17 8GY 7 8GY C21 C8 C 0 1 Y N N 3.009 7.420 22.243 4.209 -0.138 0.080 C21 8GY 8 8GY C24 C9 C 0 1 Y N N 3.292 9.210 21.056 4.900 -2.198 0.115 C24 8GY 9 8GY C26 C10 C 0 1 N N R 2.309 9.647 23.335 2.393 -1.910 0.073 C26 8GY 10 8GY C28 C11 C 0 1 N N N 0.870 10.067 23.063 2.125 -2.744 1.327 C28 8GY 11 8GY C1 C12 C 0 1 N N N -4.319 7.170 32.582 -5.067 -2.270 1.461 C1 8GY 12 8GY C2 C13 C 0 1 N N N -3.561 6.608 31.372 -5.348 -1.829 0.024 C2 8GY 13 8GY C3 C14 C 0 1 N N N -4.304 5.366 30.831 -6.534 -2.622 -0.530 C3 8GY 14 8GY O4 O1 O 0 1 N N N -3.510 7.686 30.422 -5.659 -0.434 0.005 O4 8GY 15 8GY C9 C15 C 0 1 N N N -0.139 7.805 25.961 -1.142 2.886 -0.156 C9 8GY 16 8GY N10 N1 N 0 1 N N N 0.407 6.453 26.052 -0.143 1.818 -0.027 N10 8GY 17 8GY C11 C16 C 0 1 N N N -0.101 5.850 27.147 -0.781 0.638 0.061 C11 8GY 18 8GY O12 O2 O 0 1 N N N 0.182 4.710 27.496 -0.233 -0.441 0.177 O12 8GY 19 8GY C14 C17 C 0 1 Y N N -1.857 6.634 28.966 -3.315 -0.051 0.039 C14 8GY 20 8GY C16 C18 C 0 1 Y N N 1.864 4.665 25.223 1.764 3.286 0.003 C16 8GY 21 8GY C18 C19 C 0 1 Y N N 3.210 5.151 23.289 3.947 2.332 0.052 C18 8GY 22 8GY C19 C20 C 0 1 Y N N 2.652 6.431 23.281 3.356 1.070 0.056 C19 8GY 23 8GY N20 N2 N 0 1 Y N N 1.739 6.772 24.190 2.034 0.942 0.025 N20 8GY 24 8GY N22 N3 N 0 1 Y N N 3.533 7.115 21.082 5.523 -0.168 0.103 N22 8GY 25 8GY N23 N4 N 0 1 Y N N 3.697 8.175 20.385 5.925 -1.389 0.124 N23 8GY 26 8GY N25 N5 N 0 1 Y N N 2.833 8.785 22.261 3.780 -1.438 0.087 N25 8GY 27 8GY C29 C21 C 0 1 N N N 3.136 10.940 23.476 2.159 -2.770 -1.171 C29 8GY 28 8GY O30 O3 O 0 1 N N N 4.542 10.685 23.333 0.779 -3.133 -1.246 O30 8GY 29 8GY H1 H1 H 0 1 N N N -3.318 9.715 28.915 -5.856 2.163 -0.239 H1 8GY 30 8GY H2 H2 H 0 1 N N N -1.900 9.928 26.911 -3.963 3.737 -0.323 H2 8GY 31 8GY H3 H3 H 0 1 N N N 3.222 3.267 24.322 3.570 4.447 0.033 H3 8GY 32 8GY H4 H4 H 0 1 N N N 3.316 10.234 20.714 4.938 -3.278 0.128 H4 8GY 33 8GY H5 H5 H 0 1 N N N 2.344 9.103 24.291 1.718 -1.054 0.055 H5 8GY 34 8GY H6 H6 H 0 1 N N N 0.513 10.708 23.883 1.093 -3.095 1.316 H6 8GY 35 8GY H7 H7 H 0 1 N N N 0.824 10.624 22.116 2.800 -3.600 1.345 H7 8GY 36 8GY H8 H8 H 0 1 N N N 0.234 9.172 22.993 2.292 -2.132 2.213 H8 8GY 37 8GY H9 H9 H 0 1 N N N -4.398 6.395 33.358 -4.830 -3.334 1.475 H9 8GY 38 8GY H10 H10 H 0 1 N N N -3.775 8.037 32.985 -4.223 -1.705 1.856 H10 8GY 39 8GY H11 H11 H 0 1 N N N -5.327 7.481 32.271 -5.947 -2.086 2.077 H11 8GY 40 8GY H12 H12 H 0 1 N N N -2.547 6.316 31.682 -4.468 -2.013 -0.592 H12 8GY 41 8GY H13 H13 H 0 1 N N N -4.310 4.578 31.599 -7.414 -2.438 0.085 H13 8GY 42 8GY H14 H14 H 0 1 N N N -5.339 5.639 30.578 -6.734 -2.308 -1.555 H14 8GY 43 8GY H15 H15 H 0 1 N N N -3.792 4.996 29.931 -6.297 -3.686 -0.516 H15 8GY 44 8GY H16 H16 H 0 1 N N N 0.670 8.547 26.030 -1.003 3.416 -1.099 H16 8GY 45 8GY H17 H17 H 0 1 N N N -0.675 7.935 25.009 -1.058 3.579 0.680 H17 8GY 46 8GY H18 H18 H 0 1 N N N -1.847 5.723 29.546 -3.136 -1.111 0.142 H18 8GY 47 8GY H19 H19 H 0 1 N N N 1.545 3.989 26.003 1.108 4.143 -0.015 H19 8GY 48 8GY H20 H20 H 0 1 N N N 3.936 4.858 22.545 5.022 2.432 0.073 H20 8GY 49 8GY H21 H21 H 0 1 N N N 2.951 11.376 24.469 2.435 -2.204 -2.061 H21 8GY 50 8GY H22 H22 H 0 1 N N N 2.821 11.652 22.699 2.770 -3.671 -1.110 H22 8GY 51 8GY H23 H23 H 0 1 N N N 5.023 11.499 23.425 0.558 -3.680 -2.013 H23 8GY 52 # 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 8GY N23 C24 DOUB Y N 1 8GY N23 N22 SING Y N 2 8GY C24 N25 SING Y N 3 8GY N22 C21 DOUB Y N 4 8GY C21 N25 SING Y N 5 8GY C21 C19 SING N N 6 8GY N25 C26 SING N N 7 8GY C28 C26 SING N N 8 8GY C19 C18 DOUB Y N 9 8GY C19 N20 SING Y N 10 8GY C18 C17 SING Y N 11 8GY O30 C29 SING N N 12 8GY C26 C29 SING N N 13 8GY N20 C15 DOUB Y N 14 8GY C17 C16 DOUB Y N 15 8GY C15 C16 SING Y N 16 8GY C15 N10 SING N N 17 8GY C9 N10 SING N N 18 8GY C9 C8 SING N N 19 8GY N10 C11 SING N N 20 8GY C8 C7 DOUB Y N 21 8GY C8 C13 SING Y N 22 8GY C11 O12 DOUB N N 23 8GY C11 C13 SING N N 24 8GY C7 C6 SING Y N 25 8GY C13 C14 DOUB Y N 26 8GY C6 C5 DOUB Y N 27 8GY C14 C5 SING Y N 28 8GY C5 O4 SING N N 29 8GY O4 C2 SING N N 30 8GY C3 C2 SING N N 31 8GY C2 C1 SING N N 32 8GY C6 H1 SING N N 33 8GY C7 H2 SING N N 34 8GY C17 H3 SING N N 35 8GY C24 H4 SING N N 36 8GY C26 H5 SING N N 37 8GY C28 H6 SING N N 38 8GY C28 H7 SING N N 39 8GY C28 H8 SING N N 40 8GY C1 H9 SING N N 41 8GY C1 H10 SING N N 42 8GY C1 H11 SING N N 43 8GY C2 H12 SING N N 44 8GY C3 H13 SING N N 45 8GY C3 H14 SING N N 46 8GY C3 H15 SING N N 47 8GY C9 H16 SING N N 48 8GY C9 H17 SING N N 49 8GY C14 H18 SING N N 50 8GY C16 H19 SING N N 51 8GY C18 H20 SING N N 52 8GY C29 H21 SING N N 53 8GY C29 H22 SING N N 54 8GY O30 H23 SING N N 55 # 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 8GY SMILES ACDLabs 12.01 "c1(OC(C)C)ccc4c(c1)C(N(c3cccc(c2n(cnn2)C(CO)C)n3)C4)=O" 8GY InChI InChI 1.03 "InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1" 8GY InChIKey InChI 1.03 ATENFOTVOKHAOY-CQSZACIVSA-N 8GY SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[C@H](C)CO" 8GY SMILES CACTVS 3.385 "CC(C)Oc1ccc2CN(C(=O)c2c1)c3cccc(n3)c4nncn4[CH](C)CO" 8GY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CO)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC(C)C" 8GY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1ccc2c(c1)C(=O)N(C2)c3cccc(n3)c4nncn4C(C)CO" # 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 8GY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one" 8GY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[6-[4-[(2~{R})-1-oxidanylpropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]-6-propan-2-yloxy-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 8GY "Create component" 2017-02-05 RCSB 8GY "Initial release" 2017-06-07 RCSB #