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 #