data_HY7
# 
_chem_comp.id                                    HY7 
_chem_comp.name                                  "8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H17 Br N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-05 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        377.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HY7 
_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        4ALW 
_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 
HY7 C5   C5   C  0 1 N N N 21.011 -29.247 2.375  -4.810 -1.015 -0.663 C5   HY7 1  
HY7 C6   C6   C  0 1 N N N 21.502 -27.932 3.082  -4.576 -2.519 -0.823 C6   HY7 2  
HY7 N3   N3   N  0 1 N N N 22.942 -28.128 3.429  -4.023 -3.061 0.426  N3   HY7 3  
HY7 C7   C7   C  0 1 N N N 23.487 -26.997 4.252  -3.854 -4.518 0.338  C7   HY7 4  
HY7 C8   C8   C  0 1 N N N 23.248 -29.318 4.280  -2.753 -2.404 0.765  C8   HY7 5  
HY7 C9   C9   C  0 1 N N N 22.876 -30.571 3.458  -2.987 -0.900 0.924  C9   HY7 6  
HY7 N2   N2   N  0 1 N N N 21.406 -30.422 3.159  -3.540 -0.357 -0.324 N2   HY7 7  
HY7 C4   C4   C  0 1 N N N 20.831 -31.658 2.600  -3.708 1.099  -0.237 C4   HY7 8  
HY7 C3   C3   C  0 1 N N N 21.450 -32.287 1.392  -2.356 1.756  -0.133 C3   HY7 9  
HY7 N4   N4   N  0 1 N N N 21.817 -33.527 1.423  -1.287 1.010  -0.134 N4   HY7 10 
HY7 C10  C10  C  0 1 Y N N 22.304 -34.156 0.307  -0.062 1.551  -0.044 C10  HY7 11 
HY7 C11  C11  C  0 1 Y N N 22.794 -35.432 0.041  1.303  1.004  -0.019 C11  HY7 12 
HY7 C12  C12  C  0 1 Y N N 22.893 -36.578 0.817  1.834  -0.283 -0.079 C12  HY7 13 
HY7 C13  C13  C  0 1 Y N N 23.435 -37.635 0.123  3.200  -0.461 -0.031 C13  HY7 14 
HY7 BR1  BR1  BR 0 0 N N N 23.732 -39.255 1.085  3.926  -2.205 -0.113 BR1  HY7 15 
HY7 C14  C14  C  0 1 Y N N 23.841 -37.673 -1.244 4.044  0.635  0.078  C14  HY7 16 
HY7 C15  C15  C  0 1 Y N N 23.713 -36.510 -2.002 3.531  1.913  0.139  C15  HY7 17 
HY7 C16  C16  C  0 1 Y N N 23.172 -35.457 -1.301 2.156  2.115  0.091  C16  HY7 18 
HY7 O2   O2   O  0 1 Y N N 22.949 -34.208 -1.763 1.396  3.230  0.130  O2   HY7 19 
HY7 C1   C1   C  0 1 Y N N 22.373 -33.434 -0.866 0.083  2.931  0.052  C1   HY7 20 
HY7 C2   C2   C  0 1 N N N 22.012 -32.073 -0.900 -1.087 3.725  0.052  C2   HY7 21 
HY7 O1   O1   O  0 1 N N N 22.109 -31.353 -1.906 -1.017 4.940  0.134  O1   HY7 22 
HY7 N1   N1   N  0 1 N N N 21.456 -31.581 0.237  -2.284 3.108  -0.047 N1   HY7 23 
HY7 H51C H51C H  0 0 N N N 19.915 -29.223 2.284  -5.193 -0.605 -1.598 H51C HY7 24 
HY7 H52C H52C H  0 0 N N N 21.461 -29.311 1.373  -5.533 -0.842 0.134  H52C HY7 25 
HY7 H61C H61C H  0 0 N N N 21.392 -27.075 2.402  -5.522 -3.012 -1.046 H61C HY7 26 
HY7 H62C H62C H  0 0 N N N 20.915 -27.753 3.995  -3.874 -2.693 -1.638 H62C HY7 27 
HY7 H71C H71C H  0 0 N N N 24.546 -27.187 4.481  -3.173 -4.756 -0.478 H71C HY7 28 
HY7 H72C H72C H  0 0 N N N 23.397 -26.057 3.688  -3.443 -4.893 1.276  H72C HY7 29 
HY7 H73C H73C H  0 0 N N N 22.917 -26.918 5.190  -4.821 -4.985 0.153  H73C HY7 30 
HY7 H81C H81C H  0 0 N N N 24.319 -29.336 4.532  -2.369 -2.813 1.699  H81C HY7 31 
HY7 H82C H82C H  0 0 N N N 22.654 -29.283 5.205  -2.030 -2.577 -0.032 H82C HY7 32 
HY7 H91C H91C H  0 0 N N N 23.458 -30.608 2.525  -3.689 -0.725 1.740  H91C HY7 33 
HY7 H92C H92C H  0 0 N N N 23.061 -31.485 4.042  -2.041 -0.406 1.147  H92C HY7 34 
HY7 H41C H41C H  0 0 N N N 20.858 -32.412 3.401  -4.220 1.460  -1.129 H41C HY7 35 
HY7 H42C H42C H  0 0 N N N 19.785 -31.434 2.342  -4.300 1.344  0.646  H42C HY7 36 
HY7 H1   H1   H  0 1 N N N 21.039 -30.672 0.221  -3.098 3.634  -0.053 H1   HY7 37 
HY7 H12  H12  H  0 1 N N N 22.580 -36.634 1.849  1.178  -1.136 -0.164 H12  HY7 38 
HY7 H14  H14  H  0 1 N N N 24.237 -38.578 -1.680 5.113  0.486  0.115  H14  HY7 39 
HY7 H15  H15  H  0 1 N N N 24.010 -36.442 -3.038 4.198  2.758  0.224  H15  HY7 40 
# 
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 
HY7 C5  C6   SING N N 1  
HY7 C5  N2   SING N N 2  
HY7 C6  N3   SING N N 3  
HY7 N3  C7   SING N N 4  
HY7 N3  C8   SING N N 5  
HY7 C8  C9   SING N N 6  
HY7 C9  N2   SING N N 7  
HY7 N2  C4   SING N N 8  
HY7 C4  C3   SING N N 9  
HY7 C3  N4   DOUB N N 10 
HY7 C3  N1   SING N N 11 
HY7 N4  C10  SING N N 12 
HY7 C10 C11  SING Y N 13 
HY7 C10 C1   DOUB Y N 14 
HY7 C11 C12  SING Y N 15 
HY7 C11 C16  DOUB Y N 16 
HY7 C12 C13  DOUB Y N 17 
HY7 C13 BR1  SING N N 18 
HY7 C13 C14  SING Y N 19 
HY7 C14 C15  DOUB Y N 20 
HY7 C15 C16  SING Y N 21 
HY7 C16 O2   SING Y N 22 
HY7 O2  C1   SING Y N 23 
HY7 C1  C2   SING N N 24 
HY7 C2  O1   DOUB N N 25 
HY7 C2  N1   SING N N 26 
HY7 C5  H51C SING N N 27 
HY7 C5  H52C SING N N 28 
HY7 C6  H61C SING N N 29 
HY7 C6  H62C SING N N 30 
HY7 C7  H71C SING N N 31 
HY7 C7  H72C SING N N 32 
HY7 C7  H73C SING N N 33 
HY7 C8  H81C SING N N 34 
HY7 C8  H82C SING N N 35 
HY7 C9  H91C SING N N 36 
HY7 C9  H92C SING N N 37 
HY7 C4  H41C SING N N 38 
HY7 C4  H42C SING N N 39 
HY7 N1  H1   SING N N 40 
HY7 C12 H12  SING N N 41 
HY7 C14 H14  SING N N 42 
HY7 C15 H15  SING N N 43 
# 
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 
HY7 SMILES           ACDLabs              12.01 "Brc4cc3c(oc1c3N=C(NC1=O)CN2CCN(C)CC2)cc4"                                                                                        
HY7 InChI            InChI                1.03  "InChI=1S/C16H17BrN4O2/c1-20-4-6-21(7-5-20)9-13-18-14-11-8-10(17)2-3-12(11)23-15(14)16(22)19-13/h2-3,8H,4-7,9H2,1H3,(H,18,19,22)" 
HY7 InChIKey         InChI                1.03  OOINHKLROPYETD-UHFFFAOYSA-N                                                                                                       
HY7 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2"                                                                                      
HY7 SMILES           CACTVS               3.385 "CN1CCN(CC1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2"                                                                                      
HY7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br"                                                                                        
HY7 SMILES           "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)CC2=Nc3c4cc(ccc4oc3C(=O)N2)Br"                                                                                        
# 
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 
HY7 "SYSTEMATIC NAME" ACDLabs              12.01 "8-bromo-2-[(4-methylpiperazin-1-yl)methyl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one"    
HY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "8-bromanyl-2-[(4-methylpiperazin-1-yl)methyl]-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 
HY7 "Create component"  2012-03-05 EBI  
HY7 "Initial release"   2013-01-11 RCSB 
HY7 "Modify descriptor" 2014-09-05 RCSB 
# 
