data_Q20
# 
_chem_comp.id                                    Q20 
_chem_comp.name                                  "3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-26 
_chem_comp.pdbx_modified_date                    2011-08-26 
_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                        322.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q20 
_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        3SRR 
_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 
Q20 C1   C1   C 0 1 Y N N 4.160 -28.694 -3.897  -4.051 0.312  -0.726 C1   Q20 1  
Q20 N2   N2   N 0 1 Y N N 5.113 -27.716 -3.863  -4.831 -0.421 0.055  N2   Q20 2  
Q20 C3   C3   C 0 1 Y N N 6.267 -27.809 -4.559  -4.323 -1.257 0.956  C3   Q20 3  
Q20 N4   N4   N 0 1 Y N N 6.558 -28.889 -5.332  -3.025 -1.413 1.132  N4   Q20 4  
Q20 C5   C5   C 0 1 Y N N 5.713 -29.941 -5.437  -2.150 -0.717 0.389  C5   Q20 5  
Q20 C6   C6   C 0 1 Y N N 4.434 -29.904 -4.714  -2.647 0.186  -0.583 C6   Q20 6  
Q20 C7   C7   C 0 1 Y N N 3.509 -30.950 -4.765  -1.756 0.925  -1.371 C7   Q20 7  
Q20 C8   C8   C 0 1 Y N N 3.834 -32.064 -5.543  -0.414 0.772  -1.200 C8   Q20 8  
Q20 C9   C9   C 0 1 Y N N 5.121 -32.100 -6.285  0.091  -0.119 -0.242 C9   Q20 9  
Q20 C10  C10  C 0 1 Y N N 6.050 -31.055 -6.212  -0.768 -0.861 0.552  C10  Q20 10 
Q20 N11  N11  N 0 1 N N N 3.000 -28.598 -3.233  -4.592 1.171  -1.659 N11  Q20 11 
Q20 N12  N12  N 0 1 N N N 7.187 -26.803 -4.511  -5.192 -1.994 1.741  N12  Q20 12 
Q20 C13  C13  C 0 1 N N N 2.823 -33.190 -5.596  0.540  1.570  -2.051 C13  Q20 13 
Q20 C14  C14  C 0 1 Y N N 5.417 -33.330 -7.050  1.557  -0.267 -0.077 C14  Q20 14 
Q20 C15  C15  C 0 1 Y N N 4.567 -33.779 -8.177  2.325  0.813  0.380  C15  Q20 15 
Q20 C16  C16  C 0 1 Y N N 4.908 -34.993 -8.790  3.698  0.674  0.536  C16  Q20 16 
Q20 C17  C17  C 0 1 Y N N 6.009 -35.720 -8.336  4.312  -0.522 0.242  C17  Q20 17 
Q20 C18  C18  C 0 1 Y N N 6.799 -35.303 -7.263  3.555  -1.608 -0.215 C18  Q20 18 
Q20 C19  C19  C 0 1 Y N N 6.485 -34.115 -6.605  2.171  -1.477 -0.369 C19  Q20 19 
Q20 O20  O20  O 0 1 N N N 3.501 -33.016 -8.561  1.726  1.994  0.671  O20  Q20 20 
Q20 C21  C21  C 0 1 N N N 2.518 -33.593 -9.447  2.569  3.052  1.133  C21  Q20 21 
Q20 C22  C22  C 0 1 N N N 1.139 -33.195 -9.007  1.721  4.296  1.407  C22  Q20 22 
Q20 C23  C23  C 0 1 N N N 7.953 -36.120 -6.815  4.212  -2.884 -0.528 C23  Q20 23 
Q20 O24  O24  O 0 1 N N N 8.551 -35.892 -5.765  5.412  -2.998 -0.390 O24  Q20 24 
Q20 H7   H7   H 0 1 N N N 2.576 -30.899 -4.223  -2.132 1.613  -2.113 H7   Q20 25 
Q20 H10  H10  H 0 1 N N N 6.993 -31.107 -6.736  -0.374 -1.545 1.289  H10  Q20 26 
Q20 HN11 HN11 H 0 0 N N N 2.969 -27.729 -2.740  -5.555 1.244  -1.750 HN11 Q20 27 
Q20 HN1A HN1A H 0 0 N N N 2.240 -28.641 -3.882  -4.010 1.701  -2.225 HN1A Q20 28 
Q20 HN12 HN12 H 0 0 N N N 6.852 -26.072 -3.916  -6.150 -1.894 1.628  HN12 Q20 29 
Q20 HN1B HN1B H 0 0 N N N 8.050 -27.157 -4.150  -4.843 -2.610 2.404  HN1B Q20 30 
Q20 H13  H13  H 0 1 N N N 2.124 -33.017 -6.428  0.766  2.514  -1.556 H13  Q20 31 
Q20 H13A H13A H 0 0 N N N 3.346 -34.145 -5.749  1.461  1.004  -2.193 H13A Q20 32 
Q20 H13B H13B H 0 0 N N N 2.264 -33.225 -4.649  0.083  1.769  -3.021 H13B Q20 33 
Q20 H16  H16  H 0 1 N N N 4.318 -35.366 -9.614  4.287  1.509  0.888  H16  Q20 34 
Q20 H17  H17  H 0 1 N N N 6.261 -36.644 -8.835  5.381  -0.623 0.364  H17  Q20 35 
Q20 H19  H19  H 0 1 N N N 7.067 -33.801 -5.751  1.583  -2.313 -0.717 H19  Q20 36 
Q20 H21  H21  H 0 1 N N N 2.693 -33.230 -10.471 3.070  2.744  2.050  H21  Q20 37 
Q20 H21A H21A H 0 0 N N N 2.606 -34.689 -9.424  3.314  3.281  0.371  H21A Q20 38 
Q20 H22  H22  H 0 1 N N N 0.395 -33.638 -9.686  2.364  5.103  1.759  H22  Q20 39 
Q20 H22A H22A H 0 0 N N N 0.962 -33.557 -7.983  1.220  4.604  0.490  H22A Q20 40 
Q20 H22B H22B H 0 0 N N N 1.049 -32.099 -9.029  0.976  4.067  2.169  H22B Q20 41 
Q20 H23  H23  H 0 1 N N N 8.279 -36.944 -7.432  3.627  -3.721 -0.880 H23  Q20 42 
# 
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 
Q20 C1  N2   DOUB Y N 1  
Q20 C1  C6   SING Y N 2  
Q20 C1  N11  SING N N 3  
Q20 N2  C3   SING Y N 4  
Q20 C3  N4   DOUB Y N 5  
Q20 C3  N12  SING N N 6  
Q20 N4  C5   SING Y N 7  
Q20 C5  C6   DOUB Y N 8  
Q20 C5  C10  SING Y N 9  
Q20 C6  C7   SING Y N 10 
Q20 C7  C8   DOUB Y N 11 
Q20 C8  C9   SING Y N 12 
Q20 C8  C13  SING N N 13 
Q20 C9  C10  DOUB Y N 14 
Q20 C9  C14  SING N N 15 
Q20 C14 C15  DOUB Y N 16 
Q20 C14 C19  SING Y N 17 
Q20 C15 C16  SING Y N 18 
Q20 C15 O20  SING N N 19 
Q20 C16 C17  DOUB Y N 20 
Q20 C17 C18  SING Y N 21 
Q20 C18 C19  DOUB Y N 22 
Q20 C18 C23  SING N N 23 
Q20 O20 C21  SING N N 24 
Q20 C21 C22  SING N N 25 
Q20 C23 O24  DOUB N N 26 
Q20 C7  H7   SING N N 27 
Q20 C10 H10  SING N N 28 
Q20 N11 HN11 SING N N 29 
Q20 N11 HN1A SING N N 30 
Q20 N12 HN12 SING N N 31 
Q20 N12 HN1B SING N N 32 
Q20 C13 H13  SING N N 33 
Q20 C13 H13A SING N N 34 
Q20 C13 H13B SING N N 35 
Q20 C16 H16  SING N N 36 
Q20 C17 H17  SING N N 37 
Q20 C19 H19  SING N N 38 
Q20 C21 H21  SING N N 39 
Q20 C21 H21A SING N N 40 
Q20 C22 H22  SING N N 41 
Q20 C22 H22A SING N N 42 
Q20 C22 H22B SING N N 43 
Q20 C23 H23  SING N N 44 
# 
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 
Q20 SMILES           ACDLabs              12.01 "O=Cc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3"                                                                                     
Q20 InChI            InChI                1.03  "InChI=1S/C18H18N4O2/c1-3-24-16-5-4-11(9-23)7-13(16)12-8-15-14(6-10(12)2)17(19)22-18(20)21-15/h4-9H,3H2,1-2H3,(H4,19,20,21,22)" 
Q20 InChIKey         InChI                1.03  BDVALXKNVWZHIQ-UHFFFAOYSA-N                                                                                                     
Q20 SMILES_CANONICAL CACTVS               3.370 "CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C"                                                                                         
Q20 SMILES           CACTVS               3.370 "CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C"                                                                                         
Q20 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O"                                                                                       
Q20 SMILES           "OpenEye OEToolkits" 1.7.2 "CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O"                                                                                       
# 
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 
Q20 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde"       
Q20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[2,4-bis(azanyl)-6-methyl-quinazolin-7-yl]-4-ethoxy-benzaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q20 "Create component" 2011-07-26 RCSB 
# 
