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 
# 
