data_6OK
# 
_chem_comp.id                                    6OK 
_chem_comp.name                                  "6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-13 
_chem_comp.pdbx_modified_date                    2016-08-05 
_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                        364.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6OK 
_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        5JXQ 
_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 
6OK C2  C1  C 0 1 Y N N 108.626 19.678 20.588 -2.995 1.018  0.001  C2  6OK 1  
6OK C4  C2  C 0 1 Y N N 107.064 19.203 18.801 -2.756 -1.393 -0.001 C4  6OK 2  
6OK C5  C3  C 0 1 Y N N 106.094 18.814 19.721 -4.142 -1.550 -0.001 C5  6OK 3  
6OK C6  C4  C 0 1 Y N N 106.397 18.873 21.079 -4.961 -0.427 0.006  C6  6OK 4  
6OK C1  C5  C 0 1 Y N N 107.653 19.303 21.499 -4.381 0.867  0.001  C1  6OK 5  
6OK C3  C6  C 0 1 Y N N 108.327 19.635 19.233 -2.189 -0.101 -0.000 C3  6OK 6  
6OK C7  C7  C 0 1 N N N 107.921 19.369 22.955 -5.280 2.027  -0.003 C7  6OK 7  
6OK N8  N1  N 0 1 N N N 105.478 18.505 22.005 -6.314 -0.542 0.006  N8  6OK 8  
6OK C9  C8  C 0 1 N N N 105.732 18.593 23.327 -7.090 0.511  0.002  C9  6OK 9  
6OK N10 N2  N 0 1 N N N 104.765 18.245 24.202 -8.450 0.321  0.003  N10 6OK 10 
6OK N11 N3  N 0 1 N N N 106.926 19.023 23.788 -6.611 1.790  -0.002 N11 6OK 11 
6OK N12 N4  N 0 1 Y N N 109.073 19.955 18.144 -0.812 -0.287 0.000  N12 6OK 12 
6OK N13 N5  N 0 1 Y N N 107.036 19.276 17.448 -1.728 -2.279 -0.001 N13 6OK 13 
6OK C14 C9  C 0 1 Y N N 108.258 19.726 17.106 -0.587 -1.633 -0.000 C14 6OK 14 
6OK N15 N6  N 0 1 N N N 108.658 19.940 15.829 0.656  -2.226 -0.001 N15 6OK 15 
6OK C16 C10 C 0 1 N N N 107.695 20.059 14.732 1.863  -1.396 -0.001 C16 6OK 16 
6OK O18 O1  O 0 1 N N N 109.021 19.753 23.417 -4.842 3.164  -0.007 O18 6OK 17 
6OK C17 C11 C 0 1 N N N 108.253 20.921 13.594 3.100  -2.295 -0.001 C17 6OK 18 
6OK C19 C12 C 0 1 Y N N 106.450 20.521 9.655  6.621  0.124  -0.001 C19 6OK 19 
6OK C20 C13 C 0 1 N N N 105.840 20.311 8.269  7.859  0.983  -0.001 C20 6OK 20 
6OK C21 C14 C 0 1 N N N 106.132 21.360 7.195  7.456  2.459  0.004  C21 6OK 21 
6OK O22 O2  O 0 1 N N N 105.558 20.959 5.924  8.630  3.273  0.004  O22 6OK 22 
6OK C23 C15 C 0 1 Y N N 106.093 21.577 10.495 6.051  -0.268 1.196  C23 6OK 23 
6OK C24 C16 C 0 1 Y N N 106.675 21.705 11.761 4.912  -1.051 1.196  C24 6OK 24 
6OK C25 C17 C 0 1 Y N N 107.603 20.772 12.223 4.342  -1.442 -0.001 C25 6OK 25 
6OK C26 C18 C 0 1 Y N N 107.955 19.719 11.385 4.912  -1.050 -1.198 C26 6OK 26 
6OK C27 C19 C 0 1 Y N N 107.373 19.591 10.125 6.051  -0.267 -1.198 C27 6OK 27 
6OK H1  H1  H 0 1 N N N 109.601 19.998 20.926 -2.556 2.004  -0.003 H1  6OK 28 
6OK H2  H2  H 0 1 N N N 105.125 18.473 19.388 -4.577 -2.538 -0.002 H2  6OK 29 
6OK H3  H3  H 0 1 N N N 103.878 17.928 23.867 -8.814 -0.578 0.007  H3  6OK 30 
6OK H4  H4  H 0 1 N N N 104.936 18.304 25.186 -9.046 1.086  0.001  H4  6OK 31 
6OK H5  H5  H 0 1 N N N 107.073 19.085 24.775 -7.232 2.535  -0.005 H5  6OK 32 
6OK H6  H6  H 0 1 N N N 110.016 20.286 18.122 -0.137 0.409  0.000  H6  6OK 33 
6OK H8  H8  H 0 1 N N N 109.262 19.179 15.592 0.732  -3.193 -0.001 H8  6OK 34 
6OK H9  H9  H 0 1 N N N 106.773 20.522 15.113 1.871  -0.766 -0.890 H9  6OK 35 
6OK H10 H10 H 0 1 N N N 107.468 19.055 14.343 1.871  -0.767 0.890  H10 6OK 36 
6OK H11 H11 H 0 1 N N N 109.319 20.673 13.483 3.092  -2.925 0.888  H11 6OK 37 
6OK H12 H12 H 0 1 N N N 108.151 21.974 13.896 3.092  -2.924 -0.892 H12 6OK 38 
6OK H13 H13 H 0 1 N N N 104.748 20.265 8.395  8.452  0.766  0.888  H13 6OK 39 
6OK H14 H14 H 0 1 N N N 106.207 19.345 7.892  8.449  0.770  -0.892 H14 6OK 40 
6OK H15 H15 H 0 1 N N N 107.221 21.469 7.082  6.863  2.676  -0.885 H15 6OK 41 
6OK H16 H16 H 0 1 N N N 105.697 22.323 7.501  6.866  2.672  0.895  H16 6OK 42 
6OK H17 H17 H 0 1 N N N 105.747 21.620 5.268  8.450  4.223  0.006  H17 6OK 43 
6OK H18 H18 H 0 1 N N N 105.362 22.301 10.165 6.497  0.037  2.132  H18 6OK 44 
6OK H19 H19 H 0 1 N N N 106.401 22.539 12.390 4.468  -1.358 2.131  H19 6OK 45 
6OK H20 H20 H 0 1 N N N 108.685 18.994 11.713 4.467  -1.356 -2.134 H20 6OK 46 
6OK H21 H21 H 0 1 N N N 107.644 18.753 9.500  6.496  0.039  -2.133 H21 6OK 47 
# 
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 
6OK O22 C21 SING N N 1  
6OK C21 C20 SING N N 2  
6OK C20 C19 SING N N 3  
6OK C19 C27 DOUB Y N 4  
6OK C19 C23 SING Y N 5  
6OK C27 C26 SING Y N 6  
6OK C23 C24 DOUB Y N 7  
6OK C26 C25 DOUB Y N 8  
6OK C24 C25 SING Y N 9  
6OK C25 C17 SING N N 10 
6OK C17 C16 SING N N 11 
6OK C16 N15 SING N N 12 
6OK N15 C14 SING N N 13 
6OK C14 N13 DOUB Y N 14 
6OK C14 N12 SING Y N 15 
6OK N13 C4  SING Y N 16 
6OK N12 C3  SING Y N 17 
6OK C4  C3  DOUB Y N 18 
6OK C4  C5  SING Y N 19 
6OK C3  C2  SING Y N 20 
6OK C5  C6  DOUB Y N 21 
6OK C2  C1  DOUB Y N 22 
6OK C6  C1  SING Y N 23 
6OK C6  N8  SING N N 24 
6OK C1  C7  SING N N 25 
6OK N8  C9  DOUB N N 26 
6OK C7  O18 DOUB N N 27 
6OK C7  N11 SING N N 28 
6OK C9  N11 SING N N 29 
6OK C9  N10 SING N N 30 
6OK C2  H1  SING N N 31 
6OK C5  H2  SING N N 32 
6OK N10 H3  SING N N 33 
6OK N10 H4  SING N N 34 
6OK N11 H5  SING N N 35 
6OK N12 H6  SING N N 36 
6OK N15 H8  SING N N 37 
6OK C16 H9  SING N N 38 
6OK C16 H10 SING N N 39 
6OK C17 H11 SING N N 40 
6OK C17 H12 SING N N 41 
6OK C20 H13 SING N N 42 
6OK C20 H14 SING N N 43 
6OK C21 H15 SING N N 44 
6OK C21 H16 SING N N 45 
6OK O22 H17 SING N N 46 
6OK C23 H18 SING N N 47 
6OK C24 H19 SING N N 48 
6OK C26 H20 SING N N 49 
6OK C27 H21 SING N N 50 
# 
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 
6OK SMILES           ACDLabs              12.01 "c1c4c(cc2c1nc(n2)NCCc3ccc(cc3)CCO)N=C(NC4=O)N"                                                                                                              
6OK InChI            InChI                1.03  "InChI=1S/C19H20N6O2/c20-18-22-14-10-16-15(9-13(14)17(27)25-18)23-19(24-16)21-7-5-11-1-3-12(4-2-11)6-8-26/h1-4,9-10,26H,5-8H2,(H2,21,23,24)(H3,20,22,25,27)" 
6OK InChIKey         InChI                1.03  RGCYFFRYXJGABS-UHFFFAOYSA-N                                                                                                                                  
6OK SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1"                                                                                                             
6OK SMILES           CACTVS               3.385 "NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[nH]c3cc2C(=O)N1"                                                                                                             
6OK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO"                                                                                                             
6OK SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)CCO"                                                                                                             
# 
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 
6OK "SYSTEMATIC NAME" ACDLabs              12.01 "6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" 
6OK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-azanyl-2-[2-[4-(2-hydroxyethyl)phenyl]ethylamino]-1,7-dihydroimidazo[4,5-g]quinazolin-8-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 
6OK "Create component" 2016-05-13 EBI  
6OK "Initial release"  2016-08-10 RCSB 
# 
