data_AWW
# 
_chem_comp.id                                    AWW 
_chem_comp.name                                  "[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-29 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                        437.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AWW 
_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        5OVH 
_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 
AWW C4  C1  C 0 1 Y N N 22.787 -30.884 46.375 4.243  -0.671 0.416  C4  AWW 1  
AWW C6  C2  C 0 1 Y N N 24.619 -32.042 45.484 3.788  -2.929 0.500  C6  AWW 2  
AWW C7  C3  C 0 1 N N N 26.105 -32.406 45.560 4.283  -4.334 0.726  C7  AWW 3  
AWW C13 C4  C 0 1 Y N N 21.816 -35.149 42.795 -1.606 -1.992 -0.123 C13 AWW 4  
AWW C15 C5  C 0 1 Y N N 21.737 -37.289 43.514 -3.739 -2.055 0.711  C15 AWW 5  
AWW C20 C6  C 0 1 Y N N 17.966 -39.581 41.871 -7.409 0.234  -0.327 C20 AWW 6  
AWW C21 C7  C 0 1 Y N N 17.330 -39.956 43.052 -7.313 1.577  -0.008 C21 AWW 7  
AWW C22 C8  C 0 1 Y N N 17.725 -39.399 44.269 -6.091 2.126  0.339  C22 AWW 8  
AWW C24 C9  C 0 1 N N N 19.173 -37.898 45.725 -3.630 1.937  0.747  C24 AWW 9  
AWW C26 C10 C 0 1 N N N 22.277 -30.042 47.359 5.242  0.441  0.550  C26 AWW 10 
AWW C29 C11 C 0 1 N N N 21.317 -27.798 48.741 6.382  3.281  0.577  C29 AWW 11 
AWW O28 O1  O 0 1 N N N 20.424 -28.833 48.323 5.710  2.613  -0.493 O28 AWW 12 
AWW C27 C12 C 0 1 N N N 20.933 -29.662 47.349 4.780  1.681  -0.151 C27 AWW 13 
AWW C1  C13 C 0 1 N N N 20.087 -30.151 46.350 3.530  1.914  -0.452 C1  AWW 14 
AWW O30 O2  O 0 1 N N N 18.775 -29.750 46.380 3.226  3.076  -1.090 O30 AWW 15 
AWW C31 C14 C 0 1 N N N 17.804 -30.460 45.592 2.423  4.017  -0.375 C31 AWW 16 
AWW C2  C15 C 0 1 N N N 20.605 -30.996 45.358 2.416  0.966  -0.130 C2  AWW 17 
AWW C3  C16 C 0 1 Y N N 21.957 -31.379 45.359 2.927  -0.424 0.106  C3  AWW 18 
AWW N5  N1  N 0 1 Y N N 24.086 -31.229 46.414 4.636  -1.927 0.608  N5  AWW 19 
AWW N8  N2  N 0 1 Y N N 23.852 -32.530 44.494 2.517  -2.736 0.211  N8  AWW 20 
AWW C9  C17 C 0 1 Y N N 22.535 -32.234 44.396 2.051  -1.509 -0.001 C9  AWW 21 
AWW N10 N3  N 0 1 N N N 21.849 -32.757 43.371 0.715  -1.307 -0.305 N10 AWW 22 
AWW C11 C18 C 0 1 N N R 22.407 -33.774 42.464 -0.197 -2.450 -0.396 C11 AWW 23 
AWW C12 C19 C 0 1 N N N 22.041 -33.434 41.002 -0.120 -3.053 -1.800 C12 AWW 24 
AWW S17 S1  S 0 1 Y N N 20.207 -35.634 42.534 -2.312 -0.490 -0.704 S17 AWW 25 
AWW C14 C20 C 0 1 Y N N 22.488 -36.174 43.331 -2.510 -2.668 0.592  C14 AWW 26 
AWW C16 C21 C 0 1 Y N N 20.449 -37.181 43.131 -3.841 -0.870 0.077  C16 AWW 27 
AWW C18 C22 C 0 1 Y N N 19.412 -38.108 43.156 -5.050 -0.018 0.048  C18 AWW 28 
AWW C19 C23 C 0 1 Y N N 19.007 -38.657 41.932 -6.285 -0.566 -0.301 C19 AWW 29 
AWW C23 C24 C 0 1 Y N N 18.777 -38.474 44.347 -4.960 1.337  0.368  C23 AWW 30 
AWW O25 O3  O 0 1 N N N 18.568 -38.581 46.828 -3.798 3.328  1.029  O25 AWW 31 
AWW H1  H1  H 0 1 N N N 26.363 -33.073 44.724 4.178  -4.591 1.780  H1  AWW 32 
AWW H2  H2  H 0 1 N N N 26.710 -31.490 45.498 3.696  -5.027 0.123  H2  AWW 33 
AWW H3  H3  H 0 1 N N N 26.309 -32.917 46.513 5.332  -4.401 0.438  H3  AWW 34 
AWW H4  H4  H 0 1 N N N 22.142 -38.197 43.936 -4.558 -2.493 1.262  H4  AWW 35 
AWW H5  H5  H 0 1 N N N 17.658 -39.999 40.924 -8.366 -0.190 -0.592 H5  AWW 36 
AWW H6  H6  H 0 1 N N N 16.529 -40.680 43.026 -8.195 2.199  -0.030 H6  AWW 37 
AWW H7  H7  H 0 1 N N N 17.208 -39.687 45.173 -6.023 3.175  0.587  H7  AWW 38 
AWW H8  H8  H 0 1 N N N 20.266 -37.968 45.830 -3.242 1.431  1.631  H8  AWW 39 
AWW H9  H9  H 0 1 N N N 18.868 -36.842 45.761 -2.929 1.816  -0.079 H9  AWW 40 
AWW H10 H10 H 0 1 N N N 22.454 -30.542 48.323 5.389  0.663  1.607  H10 AWW 41 
AWW H11 H11 H 0 1 N N N 22.866 -29.114 47.314 6.191  0.122  0.118  H11 AWW 42 
AWW H12 H12 H 0 1 N N N 20.833 -27.186 49.516 6.840  2.543  1.235  H12 AWW 43 
AWW H13 H13 H 0 1 N N N 22.234 -28.248 49.149 7.155  3.933  0.169  H13 AWW 44 
AWW H14 H14 H 0 1 N N N 21.572 -27.163 47.879 5.665  3.876  1.141  H14 AWW 45 
AWW H15 H15 H 0 1 N N N 16.812 -30.007 45.736 2.893  4.243  0.582  H15 AWW 46 
AWW H16 H16 H 0 1 N N N 18.082 -30.404 44.529 2.329  4.932  -0.959 H16 AWW 47 
AWW H17 H17 H 0 1 N N N 17.775 -31.513 45.908 1.433  3.593  -0.202 H17 AWW 48 
AWW H18 H18 H 0 1 N N N 20.424 -30.494 44.396 1.910  1.317  0.769  H18 AWW 49 
AWW H19 H19 H 0 1 N N N 20.018 -31.925 45.403 1.704  0.950  -0.955 H19 AWW 50 
AWW H20 H20 H 0 1 N N N 21.589 -31.985 42.791 0.383  -0.408 -0.458 H20 AWW 51 
AWW H21 H21 H 0 1 N N N 23.502 -33.813 42.564 0.089  -3.203 0.339  H21 AWW 52 
AWW H22 H22 H 0 1 N N N 22.455 -32.449 40.739 -0.406 -2.301 -2.535 H22 AWW 53 
AWW H23 H23 H 0 1 N N N 22.461 -34.199 40.332 0.900  -3.385 -1.998 H23 AWW 54 
AWW H24 H24 H 0 1 N N N 20.947 -33.412 40.894 -0.798 -3.904 -1.868 H24 AWW 55 
AWW H25 H25 H 0 1 N N N 23.534 -36.119 43.594 -2.293 -3.625 1.043  H25 AWW 56 
AWW H26 H26 H 0 1 N N N 19.509 -38.360 41.023 -6.361 -1.615 -0.550 H26 AWW 57 
AWW H27 H27 H 0 1 N N N 18.850 -38.181 47.642 -2.981 3.780  1.280  H27 AWW 58 
# 
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 
AWW C12 C11 SING N N 1  
AWW C20 C19 DOUB Y N 2  
AWW C20 C21 SING Y N 3  
AWW C19 C18 SING Y N 4  
AWW C11 C13 SING N N 5  
AWW C11 N10 SING N N 6  
AWW S17 C13 SING Y N 7  
AWW S17 C16 SING Y N 8  
AWW C13 C14 DOUB Y N 9  
AWW C21 C22 DOUB Y N 10 
AWW C16 C18 SING N N 11 
AWW C16 C15 DOUB Y N 12 
AWW C18 C23 DOUB Y N 13 
AWW C14 C15 SING Y N 14 
AWW N10 C9  SING N N 15 
AWW C22 C23 SING Y N 16 
AWW C23 C24 SING N N 17 
AWW C9  N8  DOUB Y N 18 
AWW C9  C3  SING Y N 19 
AWW N8  C6  SING Y N 20 
AWW C2  C3  SING N N 21 
AWW C2  C1  SING N N 22 
AWW C3  C4  DOUB Y N 23 
AWW C6  C7  SING N N 24 
AWW C6  N5  DOUB Y N 25 
AWW C31 O30 SING N N 26 
AWW C24 O25 SING N N 27 
AWW C1  O30 SING N N 28 
AWW C1  C27 DOUB N N 29 
AWW C4  N5  SING Y N 30 
AWW C4  C26 SING N N 31 
AWW C27 C26 SING N N 32 
AWW C27 O28 SING N N 33 
AWW O28 C29 SING N N 34 
AWW C7  H1  SING N N 35 
AWW C7  H2  SING N N 36 
AWW C7  H3  SING N N 37 
AWW C15 H4  SING N N 38 
AWW C20 H5  SING N N 39 
AWW C21 H6  SING N N 40 
AWW C22 H7  SING N N 41 
AWW C24 H8  SING N N 42 
AWW C24 H9  SING N N 43 
AWW C26 H10 SING N N 44 
AWW C26 H11 SING N N 45 
AWW C29 H12 SING N N 46 
AWW C29 H13 SING N N 47 
AWW C29 H14 SING N N 48 
AWW C31 H15 SING N N 49 
AWW C31 H16 SING N N 50 
AWW C31 H17 SING N N 51 
AWW C2  H18 SING N N 52 
AWW C2  H19 SING N N 53 
AWW N10 H20 SING N N 54 
AWW C11 H21 SING N N 55 
AWW C12 H22 SING N N 56 
AWW C12 H23 SING N N 57 
AWW C12 H24 SING N N 58 
AWW C14 H25 SING N N 59 
AWW C19 H26 SING N N 60 
AWW O25 H27 SING N N 61 
# 
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 
AWW InChI            InChI                1.03  "InChI=1S/C24H27N3O3S/c1-14(22-9-10-23(31-22)17-8-6-5-7-16(17)13-28)25-24-18-11-20(29-3)21(30-4)12-19(18)26-15(2)27-24/h5-10,14,28H,11-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1" 
AWW InChIKey         InChI                1.03  JDPGKGHUTNUNTG-CQSZACIVSA-N                                                                                                                                                
AWW SMILES_CANONICAL CACTVS               3.385 "COC1=C(Cc2c(C1)nc(C)nc2N[C@H](C)c3sc(cc3)c4ccccc4CO)OC"                                                                                                                   
AWW SMILES           CACTVS               3.385 "COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c3sc(cc3)c4ccccc4CO)OC"                                                                                                                    
AWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2c(c(n1)N[C@H](C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC"                                                                                                                 
AWW SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1nc2c(c(n1)NC(C)c3ccc(s3)c4ccccc4CO)CC(=C(C2)OC)OC"                                                                                                                     
# 
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 
AWW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AWW "Create component" 2017-08-29 EBI  
AWW "Initial release"  2019-02-06 RCSB 
# 
