data_DTQ # _chem_comp.id DTQ _chem_comp.name "4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-12-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 297.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DTQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DI8 _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 DTQ N1 N1 N 0 1 Y N N -9.264 52.309 13.372 1.452 -0.380 -1.045 N1 DTQ 1 DTQ C2 C2 C 0 1 Y N N -10.204 52.972 12.599 2.549 -0.448 -0.307 C2 DTQ 2 DTQ N3 N3 N 0 1 Y N N -10.828 52.353 11.520 2.534 -0.360 1.001 N3 DTQ 3 DTQ C4 C4 C 0 1 Y N N -10.505 51.015 11.131 1.375 -0.194 1.659 C4 DTQ 4 DTQ C5 C5 C 0 1 Y N N -9.432 50.241 11.937 0.174 -0.115 0.912 C5 DTQ 5 DTQ C6 C6 C 0 1 Y N N -8.863 50.942 13.132 0.256 -0.217 -0.497 C6 DTQ 6 DTQ C7 C7 C 0 1 Y N N -11.178 50.377 9.993 1.326 -0.097 3.054 C7 DTQ 7 DTQ C8 C8 C 0 1 Y N N -10.854 48.991 9.593 0.111 0.072 3.680 C8 DTQ 8 DTQ C9 C9 C 0 1 Y N N -9.751 48.253 10.309 -1.074 0.143 2.935 C9 DTQ 9 DTQ C10 C10 C 0 1 Y N N -9.052 48.898 11.469 -1.048 0.057 1.572 C10 DTQ 10 DTQ N12 N12 N 0 1 N N N -7.942 50.318 14.011 -0.879 -0.148 -1.279 N12 DTQ 11 DTQ C14 C14 C 0 1 Y N N -7.229 50.682 15.165 -0.767 -0.133 -2.673 C14 DTQ 12 DTQ C15 C15 C 0 1 Y N N -6.365 49.615 15.721 0.323 0.475 -3.276 C15 DTQ 13 DTQ C16 C16 C 0 1 Y N N -5.572 49.843 16.948 0.433 0.482 -4.658 C16 DTQ 14 DTQ C17 C17 C 0 1 Y N N -5.570 51.162 17.592 -0.552 -0.109 -5.435 C17 DTQ 15 DTQ C18 C18 C 0 1 Y N N -6.419 52.245 17.062 -1.641 -0.711 -4.832 C18 DTQ 16 DTQ C19 C19 C 0 1 Y N N -7.262 52.003 15.878 -1.751 -0.725 -3.456 C19 DTQ 17 DTQ O21 O21 O 0 1 N N N -4.834 48.824 17.509 1.503 1.074 -5.252 O21 DTQ 18 DTQ O26 O26 O 0 1 N N N -11.547 48.278 8.582 0.060 0.166 5.034 O26 DTQ 19 DTQ C27 C27 C 0 1 N N N -12.396 48.892 7.605 1.404 0.055 5.507 C27 DTQ 20 DTQ O31 O31 O 0 1 N N N -9.463 46.930 9.855 -2.261 0.311 3.576 O31 DTQ 21 DTQ C32 C32 C 0 1 N N N -8.482 46.117 10.508 -3.272 0.358 2.566 C32 DTQ 22 DTQ H21 1H2 H 0 1 N N N -10.461 54.015 12.848 3.498 -0.581 -0.804 H21 DTQ 23 DTQ H71 1H7 H 0 1 N N N -11.937 50.946 9.431 2.234 -0.155 3.636 H71 DTQ 24 DTQ H101 1H10 H 0 0 N N N -8.236 48.370 11.991 -1.966 0.117 1.007 H101 DTQ 25 DTQ H121 1H12 H 0 0 N N N -7.208 49.993 13.381 -1.754 -0.110 -0.862 H121 DTQ 26 DTQ H151 1H15 H 0 0 N N N -6.311 48.636 15.214 1.089 0.936 -2.670 H151 DTQ 27 DTQ H171 1H17 H 0 0 N N N -4.931 51.339 18.473 -0.468 -0.100 -6.511 H171 DTQ 28 DTQ H181 1H18 H 0 0 N N N -6.423 53.234 17.550 -2.406 -1.171 -5.439 H181 DTQ 29 DTQ H191 1H19 H 0 0 N N N -7.920 52.814 15.524 -2.603 -1.196 -2.987 H191 DTQ 30 DTQ H211 1H21 H 0 0 N N N -4.324 48.970 18.297 1.263 1.998 -5.403 H211 DTQ 31 DTQ H271 1H27 H 0 0 N N N -12.940 48.331 6.810 1.413 0.125 6.595 H271 DTQ 32 DTQ H272 2H27 H 0 0 N N N -13.154 49.490 8.161 1.818 -0.905 5.201 H272 DTQ 33 DTQ H273 3H27 H 0 0 N N N -11.791 49.677 7.094 2.005 0.860 5.086 H273 DTQ 34 DTQ H321 1H32 H 0 0 N N N -8.257 45.084 10.153 -4.247 0.493 3.034 H321 DTQ 35 DTQ H322 2H32 H 0 0 N N N -7.524 46.687 10.535 -3.074 1.193 1.893 H322 DTQ 36 DTQ H323 3H32 H 0 0 N N N -8.746 46.060 11.589 -3.265 -0.573 2.001 H323 DTQ 37 # 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 DTQ N1 C2 DOUB Y N 1 DTQ N1 C6 SING Y N 2 DTQ C2 N3 SING Y N 3 DTQ C2 H21 SING N N 4 DTQ N3 C4 DOUB Y N 5 DTQ C4 C5 SING Y N 6 DTQ C4 C7 SING Y N 7 DTQ C5 C6 DOUB Y N 8 DTQ C5 C10 SING Y N 9 DTQ C6 N12 SING N N 10 DTQ C7 C8 DOUB Y N 11 DTQ C7 H71 SING N N 12 DTQ C8 C9 SING Y N 13 DTQ C8 O26 SING N N 14 DTQ C9 C10 DOUB Y N 15 DTQ C9 O31 SING N N 16 DTQ C10 H101 SING N N 17 DTQ N12 C14 SING N N 18 DTQ N12 H121 SING N N 19 DTQ C14 C15 DOUB Y N 20 DTQ C14 C19 SING Y N 21 DTQ C15 C16 SING Y N 22 DTQ C15 H151 SING N N 23 DTQ C16 C17 DOUB Y N 24 DTQ C16 O21 SING N N 25 DTQ C17 C18 SING Y N 26 DTQ C17 H171 SING N N 27 DTQ C18 C19 DOUB Y N 28 DTQ C18 H181 SING N N 29 DTQ C19 H191 SING N N 30 DTQ O21 H211 SING N N 31 DTQ O26 C27 SING N N 32 DTQ C27 H271 SING N N 33 DTQ C27 H272 SING N N 34 DTQ C27 H273 SING N N 35 DTQ O31 C32 SING N N 36 DTQ C32 H321 SING N N 37 DTQ C32 H322 SING N N 38 DTQ C32 H323 SING N N 39 # 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 DTQ SMILES ACDLabs 10.04 "n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(O)c3" DTQ SMILES_CANONICAL CACTVS 3.341 "COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC" DTQ SMILES CACTVS 3.341 "COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC" DTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O" DTQ SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O" DTQ InChI InChI 1.03 "InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)" DTQ InChIKey InChI 1.03 BNDYIYYKEIXHNK-UHFFFAOYSA-N # 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 DTQ "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol" DTQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTQ "Create component" 1999-12-07 EBI DTQ "Modify descriptor" 2011-06-04 RCSB #