data_GY3 # _chem_comp.id GY3 _chem_comp.name "8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 314.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GY3 _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 3PGQ _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 GY3 O1 O1 O 0 1 N N N 45.149 -36.297 67.650 -4.170 -1.050 0.060 O1 GY3 1 GY3 C2 C2 C 0 1 N N N 44.446 -35.079 67.235 -3.504 -0.978 -1.182 C2 GY3 2 GY3 C3 C3 C 0 1 N N N 44.240 -35.074 65.717 -3.112 0.464 -1.520 C3 GY3 3 GY3 N4 N4 N 0 1 N N N 45.531 -34.865 65.029 -1.872 0.777 -0.781 N4 GY3 4 GY3 C5 C5 C 0 1 N N N 45.566 -34.084 63.955 -0.667 1.032 -1.311 C5 GY3 5 GY3 C6 C6 C 0 1 N N N 46.875 -34.009 63.531 0.269 1.293 -0.149 C6 GY3 6 GY3 C7 C7 C 0 1 N N N 47.550 -34.865 64.363 -0.612 1.140 1.074 C7 GY3 7 GY3 N8 N8 N 0 1 N N N 46.677 -35.307 65.280 -1.839 0.841 0.626 N8 GY3 8 GY3 C9 C9 C 0 1 N N N 47.129 -36.297 66.301 -3.043 0.598 1.447 C9 GY3 9 GY3 C10 C10 C 0 1 N N N 46.560 -36.053 67.705 -3.447 -0.867 1.258 C10 GY3 10 GY3 O11 O11 O 0 1 N N N 44.617 -33.432 63.528 -0.382 1.050 -2.490 O11 GY3 11 GY3 O12 O12 O 0 1 N N N 48.894 -35.088 64.322 -0.272 1.264 2.232 O12 GY3 12 GY3 C19 C19 C 0 1 Y N N 47.388 -33.460 62.361 1.382 0.277 -0.129 C19 GY3 13 GY3 C20 C20 C 0 1 Y N N 48.482 -32.596 62.467 2.694 0.686 -0.260 C20 GY3 14 GY3 C21 C21 C 0 1 Y N N 49.079 -32.122 61.298 3.716 -0.245 -0.242 C21 GY3 15 GY3 C22 C22 C 0 1 Y N N 48.609 -32.499 60.047 3.432 -1.591 -0.092 C22 GY3 16 GY3 C23 C23 C 0 1 Y N N 47.550 -33.413 59.954 2.125 -2.013 0.039 C23 GY3 17 GY3 C24 C24 C 0 1 Y N N 46.918 -33.916 61.105 1.089 -1.078 0.028 C24 GY3 18 GY3 C25 C25 C 0 1 N N N 45.736 -34.928 60.918 -0.314 -1.522 0.169 C25 GY3 19 GY3 C26 C26 C 0 1 N N N 44.531 -34.390 60.103 -0.581 -2.741 0.617 C26 GY3 20 GY3 C27 C27 C 0 1 N N N 49.275 -31.891 58.804 4.552 -2.599 -0.074 C27 GY3 21 GY3 C28 C28 C 0 1 N N N 49.052 -32.113 63.809 3.012 2.149 -0.424 C28 GY3 22 GY3 C29 C29 C 0 1 N N N 48.123 -31.087 64.448 3.097 2.810 0.953 C29 GY3 23 GY3 H2 H2 H 0 1 N N N 43.466 -35.040 67.733 -2.605 -1.592 -1.141 H2 GY3 24 GY3 H2A H2A H 0 1 N N N 45.044 -34.201 67.521 -4.163 -1.360 -1.962 H2A GY3 25 GY3 H3 H3 H 0 1 N N N 43.815 -36.040 65.406 -2.937 0.558 -2.592 H3 GY3 26 GY3 H3A H3A H 0 1 N N N 43.550 -34.261 65.447 -3.907 1.145 -1.215 H3A GY3 27 GY3 H6 H6 H 0 1 N N N 47.194 -32.989 63.269 0.674 2.304 -0.204 H6 GY3 28 GY3 H9 H9 H 0 1 N N N 46.805 -37.295 65.972 -2.818 0.787 2.497 H9 GY3 29 GY3 H9A H9A H 0 1 N N N 48.226 -36.241 66.365 -3.852 1.250 1.118 H9A GY3 30 GY3 H10 H10 H 0 1 N N N 46.752 -35.015 68.015 -4.067 -1.177 2.099 H10 GY3 31 GY3 H10A H10A H 0 0 N N N 47.033 -36.734 68.428 -2.550 -1.485 1.232 H10A GY3 32 GY3 H21 H21 H 0 1 N N N 49.922 -31.450 61.368 4.741 0.079 -0.345 H21 GY3 33 GY3 H23 H23 H 0 1 N N N 47.213 -33.737 58.980 1.904 -3.064 0.155 H23 GY3 34 GY3 H25 H25 H 0 1 N N N 45.759 -35.927 61.327 -1.121 -0.854 -0.093 H25 GY3 35 GY3 H26 H26 H 0 1 N N N 43.673 -35.022 59.927 -1.606 -3.066 0.720 H26 GY3 36 GY3 H26A H26A H 0 0 N N N 44.550 -33.383 59.712 0.226 -3.409 0.879 H26A GY3 37 GY3 H27 H27 H 0 1 N N N 50.113 -32.529 58.487 4.894 -2.744 0.951 H27 GY3 38 GY3 H27A H27A H 0 0 N N N 48.538 -31.823 57.990 4.195 -3.547 -0.475 H27A GY3 39 GY3 H27B H27B H 0 0 N N N 49.651 -30.885 59.044 5.379 -2.235 -0.684 H27B GY3 40 GY3 H28 H28 H 0 1 N N N 49.158 -32.974 64.486 3.967 2.258 -0.938 H28 GY3 41 GY3 H28A H28A H 0 0 N N N 50.035 -31.650 63.637 2.228 2.629 -1.009 H28A GY3 42 GY3 H29 H29 H 0 1 N N N 48.548 -30.754 65.406 2.143 2.702 1.468 H29 GY3 43 GY3 H29A H29A H 0 0 N N N 48.013 -30.223 63.776 3.882 2.331 1.539 H29A GY3 44 GY3 H29B H29B H 0 0 N N N 47.138 -31.544 64.623 3.328 3.869 0.835 H29B GY3 45 # 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 GY3 C2 O1 SING N N 1 GY3 O1 C10 SING N N 2 GY3 C3 C2 SING N N 3 GY3 C2 H2 SING N N 4 GY3 C2 H2A SING N N 5 GY3 N4 C3 SING N N 6 GY3 C3 H3 SING N N 7 GY3 C3 H3A SING N N 8 GY3 C5 N4 SING N N 9 GY3 N4 N8 SING N N 10 GY3 O11 C5 DOUB N N 11 GY3 C6 C5 SING N N 12 GY3 C19 C6 SING N N 13 GY3 C6 C7 SING N N 14 GY3 C6 H6 SING N N 15 GY3 O12 C7 DOUB N N 16 GY3 C7 N8 SING N N 17 GY3 N8 C9 SING N N 18 GY3 C9 C10 SING N N 19 GY3 C9 H9 SING N N 20 GY3 C9 H9A SING N N 21 GY3 C10 H10 SING N N 22 GY3 C10 H10A SING N N 23 GY3 C24 C19 DOUB Y N 24 GY3 C19 C20 SING Y N 25 GY3 C21 C20 DOUB Y N 26 GY3 C20 C28 SING N N 27 GY3 C22 C21 SING Y N 28 GY3 C21 H21 SING N N 29 GY3 C27 C22 SING N N 30 GY3 C23 C22 DOUB Y N 31 GY3 C23 C24 SING Y N 32 GY3 C23 H23 SING N N 33 GY3 C25 C24 SING N N 34 GY3 C26 C25 DOUB N N 35 GY3 C25 H25 SING N N 36 GY3 C26 H26 SING N N 37 GY3 C26 H26A SING N N 38 GY3 C27 H27 SING N N 39 GY3 C27 H27A SING N N 40 GY3 C27 H27B SING N N 41 GY3 C28 C29 SING N N 42 GY3 C28 H28 SING N N 43 GY3 C28 H28A SING N N 44 GY3 C29 H29 SING N N 45 GY3 C29 H29A SING N N 46 GY3 C29 H29B SING N N 47 # 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 GY3 SMILES ACDLabs 12.01 "O=C2N3N(C(=O)C2c1c(\C=C)cc(cc1CC)C)CCOCC3" GY3 SMILES_CANONICAL CACTVS 3.370 "CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O" GY3 SMILES CACTVS 3.370 "CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O" GY3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C" GY3 SMILES "OpenEye OEToolkits" 1.7.0 "CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C" GY3 InChI InChI 1.03 "InChI=1S/C18H22N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h4,10-11,16H,1,5-9H2,2-3H3" GY3 InChIKey InChI 1.03 CYYDMVKNZPACLF-UHFFFAOYSA-N # 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 GY3 "SYSTEMATIC NAME" ACDLabs 12.01 "8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione" GY3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "8-(2-ethenyl-6-ethyl-4-methyl-phenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GY3 "Create component" 2010-11-05 RCSB GY3 "Modify aromatic_flag" 2011-06-04 RCSB GY3 "Modify descriptor" 2011-06-04 RCSB #