data_JG8
# 
_chem_comp.id                                    JG8 
_chem_comp.name                                  "BENZOFURO[3,2-D]PYRIMIDIN-4(3H)-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-22 
_chem_comp.pdbx_modified_date                    2016-09-30 
_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                        186.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JG8 
_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        5AQN 
_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 
JG8 O1 O1 O 0 1 N N N -81.563 33.406 167.732 2.858  -1.778 0.003  O1 JG8 1  
JG8 C9 C9 C 0 1 N N N -80.805 33.112 168.652 2.329  -0.678 0.002  C9 JG8 2  
JG8 N1 N1 N 0 1 N N N -80.051 34.069 169.275 3.076  0.447  -0.004 N1 JG8 3  
JG8 C8 C8 C 0 1 N N N -79.198 33.820 170.280 2.483  1.667  -0.006 C8 JG8 4  
JG8 N  N  N 0 1 N N N -78.973 32.653 170.794 1.186  1.800  -0.002 N  JG8 5  
JG8 C1 C1 C 0 1 Y N N -79.715 31.682 170.185 0.378  0.728  0.004  C1 JG8 6  
JG8 C  C  C 0 1 Y N N -80.610 31.802 169.164 0.922  -0.553 0.001  C  JG8 7  
JG8 O  O  O 0 1 Y N N -81.180 30.603 168.788 -0.082 -1.454 0.000  O  JG8 8  
JG8 C7 C7 C 0 1 Y N N -80.609 29.662 169.620 -1.288 -0.847 -0.002 C7 JG8 9  
JG8 C2 C2 C 0 1 Y N N -79.711 30.261 170.490 -1.081 0.542  0.010  C2 JG8 10 
JG8 C6 C6 C 0 1 Y N N -80.864 28.306 169.616 -2.588 -1.338 -0.003 C6 JG8 11 
JG8 C5 C5 C 0 1 Y N N -80.184 27.521 170.531 -3.656 -0.467 -0.005 C5 JG8 12 
JG8 C4 C4 C 0 1 Y N N -79.281 28.090 171.416 -3.449 0.905  -0.006 C4 JG8 13 
JG8 C3 C3 C 0 1 Y N N -79.039 29.454 171.403 -2.168 1.413  0.011  C3 JG8 14 
JG8 H1 H1 H 0 1 N N N -80.142 35.014 168.961 4.044  0.382  -0.007 H1 JG8 15 
JG8 H8 H8 H 0 1 N N N -78.657 34.658 170.693 3.102  2.552  -0.010 H8 JG8 16 
JG8 H6 H6 H 0 1 N N N -81.570 27.872 168.923 -2.762 -2.404 -0.003 H6 JG8 17 
JG8 H3 H3 H 0 1 N N N -78.334 29.888 172.096 -2.008 2.481  0.007  H3 JG8 18 
JG8 H5 H5 H 0 1 N N N -80.358 26.455 170.556 -4.663 -0.855 -0.006 H5 JG8 19 
JG8 H4 H4 H 0 1 N N N -78.760 27.462 172.124 -4.295 1.577  -0.007 H4 JG8 20 
# 
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 
JG8 O1 C9 DOUB N N 1  
JG8 C9 N1 SING N N 2  
JG8 C9 C  SING N N 3  
JG8 N1 C8 SING N N 4  
JG8 C8 N  DOUB N N 5  
JG8 N  C1 SING N N 6  
JG8 C1 C  DOUB Y N 7  
JG8 C1 C2 SING Y N 8  
JG8 C  O  SING Y N 9  
JG8 O  C7 SING Y N 10 
JG8 C7 C2 SING Y N 11 
JG8 C7 C6 DOUB Y N 12 
JG8 C2 C3 DOUB Y N 13 
JG8 C6 C5 SING Y N 14 
JG8 C5 C4 DOUB Y N 15 
JG8 C4 C3 SING Y N 16 
JG8 N1 H1 SING N N 17 
JG8 C8 H8 SING N N 18 
JG8 C6 H6 SING N N 19 
JG8 C3 H3 SING N N 20 
JG8 C5 H5 SING N N 21 
JG8 C4 H4 SING N N 22 
# 
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 
JG8 InChI            InChI                1.03  "InChI=1S/C10H6N2O2/c13-10-9-8(11-5-12-10)6-3-1-2-4-7(6)14-9/h1-5H,(H,11,12,13)" 
JG8 InChIKey         InChI                1.03  PCCWPSFTRGJXEF-UHFFFAOYSA-N                                                      
JG8 SMILES_CANONICAL CACTVS               3.385 O=C1NC=Nc2c1oc3ccccc23                                                           
JG8 SMILES           CACTVS               3.385 O=C1NC=Nc2c1oc3ccccc23                                                           
JG8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c(o2)C(=O)NC=N3"                                                   
JG8 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c(o2)C(=O)NC=N3"                                                   
# 
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 
JG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3H-[1]benzofuro[3,2-d]pyrimidin-4-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 
JG8 "Create component" 2015-09-22 EBI  
JG8 "Initial release"  2016-10-05 RCSB 
# 
