data_47P
# 
_chem_comp.id                                    47P 
_chem_comp.name                                  "2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-11 
_chem_comp.pdbx_modified_date                    2016-02-26 
_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                        257.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     47P 
_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        4Y5B 
_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 
47P C4  C1  C 0 1 N N N -2.751  2.516  10.715 5.140  -1.129 -0.900 C4  47P 1  
47P C5  C2  C 0 1 N N N -6.419  0.247  11.531 1.752  -0.784 -1.213 C5  47P 2  
47P C6  C3  C 0 1 N N N -5.879  -0.001 9.132  1.085  1.306  -0.188 C6  47P 3  
47P N1  N1  N 0 1 N N N -8.273  -0.229 8.938  -0.655 -0.347 0.036  N1  47P 4  
47P C7  C4  C 0 1 N N N -7.230  0.484  8.637  -0.367 0.910  -0.118 C7  47P 5  
47P C8  C5  C 0 1 Y N N -9.492  0.171  8.410  -1.940 -0.778 0.107  C8  47P 6  
47P N2  N2  N 0 1 N N N -7.247  1.635  7.844  -1.307 1.885  -0.218 N2  47P 7  
47P C9  C6  C 0 1 Y N N -10.623 -0.597 8.688  -2.251 -2.129 0.273  C9  47P 8  
47P C10 C7  C 0 1 Y N N -11.851 -0.238 8.158  -3.569 -2.522 0.340  C10 47P 9  
47P C11 C8  C 0 1 Y N N -11.969 0.879  7.359  -4.595 -1.591 0.246  C11 47P 10 
47P C12 C9  C 0 1 Y N N -10.861 1.655  7.073  -4.313 -0.252 0.082  C12 47P 11 
47P C13 C10 C 0 1 Y N N -9.617  1.304  7.594  -2.986 0.166  0.012  C13 47P 12 
47P C14 C11 C 0 1 N N N -8.417  2.100  7.289  -2.625 1.581  -0.161 C14 47P 13 
47P O   O1  O 0 1 N N N -8.427  3.109  6.588  -3.477 2.445  -0.250 O   47P 14 
47P N   N3  N 0 1 N N N -5.465  0.606  10.441 1.927  0.109  -0.059 N   47P 15 
47P C1  C12 C 0 1 N N S -4.044  0.239  10.826 3.339  0.474  0.115  C1  47P 16 
47P C   C13 C 0 1 N N N -3.782  -1.237 10.580 3.494  1.321  1.380  C   47P 17 
47P C2  C14 C 0 1 N N N -3.093  1.190  10.105 4.182  -0.796 0.246  C2  47P 18 
47P C3  C15 C 0 1 N N N -1.721  1.437  10.648 5.691  -0.627 0.436  C3  47P 19 
47P H1  H1  H 0 1 N N N -2.656  3.407  10.077 5.288  -2.181 -1.142 H1  47P 20 
47P H2  H2  H 0 1 N N N -3.184  2.804  11.684 5.169  -0.443 -1.747 H2  47P 21 
47P H3  H3  H 0 1 N N N -6.088  0.706  12.474 2.031  -0.257 -2.125 H3  47P 22 
47P H4  H4  H 0 1 N N N -7.423  0.617  11.276 2.386  -1.662 -1.092 H4  47P 23 
47P H5  H5  H 0 1 N N N -6.449  -0.847 11.646 0.709  -1.095 -1.277 H5  47P 24 
47P H6  H6  H 0 1 N N N -5.925  -1.093 9.254  1.284  1.789  -1.145 H6  47P 25 
47P H7  H7  H 0 1 N N N -5.121  0.252  8.376  1.312  1.999  0.623  H7  47P 26 
47P H8  H8  H 0 1 N N N -6.394  2.129  7.677  -1.031 2.808  -0.332 H8  47P 27 
47P H9  H9  H 0 1 N N N -10.541 -1.471 9.316  -1.462 -2.863 0.347  H9  47P 28 
47P H10 H10 H 0 1 N N N -12.723 -0.838 8.372  -3.807 -3.568 0.468  H10 47P 29 
47P H11 H11 H 0 1 N N N -12.933 1.150  6.954  -5.622 -1.919 0.301  H11 47P 30 
47P H12 H12 H 0 1 N N N -10.959 2.530  6.448  -5.115 0.467  0.009  H12 47P 31 
47P H14 H14 H 0 1 N N N -3.936  0.420  11.906 3.675  1.046  -0.749 H14 47P 32 
47P H15 H15 H 0 1 N N N -4.514  -1.838 11.139 3.158  0.749  2.244  H15 47P 33 
47P H16 H16 H 0 1 N N N -3.875  -1.452 9.505  4.542  1.592  1.509  H16 47P 34 
47P H17 H17 H 0 1 N N N -2.766  -1.490 10.918 2.894  2.226  1.287  H17 47P 35 
47P H18 H18 H 0 1 N N N -3.173  1.182  9.008  3.700  -1.630 0.758  H18 47P 36 
47P H19 H19 H 0 1 N N N -1.395  0.931  11.569 6.202  -1.348 1.073  H19 47P 37 
47P H20 H20 H 0 1 N N N -0.867  1.534  9.961  6.083  0.390  0.468  H20 47P 38 
# 
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 
47P O   C14 DOUB N N 1  
47P C12 C11 DOUB Y N 2  
47P C12 C13 SING Y N 3  
47P C14 C13 SING N N 4  
47P C14 N2  SING N N 5  
47P C11 C10 SING Y N 6  
47P C13 C8  DOUB Y N 7  
47P N2  C7  SING N N 8  
47P C10 C9  DOUB Y N 9  
47P C8  C9  SING Y N 10 
47P C8  N1  SING N N 11 
47P C7  N1  DOUB N N 12 
47P C7  C6  SING N N 13 
47P C6  N   SING N N 14 
47P C2  C3  SING N N 15 
47P C2  C4  SING N N 16 
47P C2  C1  SING N N 17 
47P N   C1  SING N N 18 
47P N   C5  SING N N 19 
47P C   C1  SING N N 20 
47P C3  C4  SING N N 21 
47P C4  H1  SING N N 22 
47P C4  H2  SING N N 23 
47P C5  H3  SING N N 24 
47P C5  H4  SING N N 25 
47P C5  H5  SING N N 26 
47P C6  H6  SING N N 27 
47P C6  H7  SING N N 28 
47P N2  H8  SING N N 29 
47P C9  H9  SING N N 30 
47P C10 H10 SING N N 31 
47P C11 H11 SING N N 32 
47P C12 H12 SING N N 33 
47P C1  H14 SING N N 34 
47P C   H15 SING N N 35 
47P C   H16 SING N N 36 
47P C   H17 SING N N 37 
47P C2  H18 SING N N 38 
47P C3  H19 SING N N 39 
47P C3  H20 SING N N 40 
# 
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 
47P SMILES           ACDLabs              12.01 "O=C1c3ccccc3N=C(N1)CN(C(C)C2CC2)C"                                                                                            
47P InChI            InChI                1.03  "InChI=1S/C15H19N3O/c1-10(11-7-8-11)18(2)9-14-16-13-6-4-3-5-12(13)15(19)17-14/h3-6,10-11H,7-9H2,1-2H3,(H,16,17,19)/t10-/m0/s1" 
47P InChIKey         InChI                1.03  CPCKLTIADHIWQT-JTQLQIEISA-N                                                                                                    
47P SMILES_CANONICAL CACTVS               3.385 "C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2"                                                                                       
47P SMILES           CACTVS               3.385 "C[CH](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2"                                                                                         
47P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2"                                                                                       
47P SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C1CC1)N(C)CC2=Nc3ccccc3C(=O)N2"                                                                                            
# 
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 
47P "SYSTEMATIC NAME" ACDLabs              12.01 "2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one" 
47P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[[(1S)-1-cyclopropylethyl]-methyl-amino]methyl]-3H-quinazolin-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 
47P "Create component" 2015-02-11 EBI  
47P "Initial release"  2016-03-02 RCSB 
# 
