data_2YW # _chem_comp.id 2YW _chem_comp.name "methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-29 _chem_comp.pdbx_modified_date 2015-05-15 _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 378.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YW _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 4Q8U _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 2YW C1 C1 C 0 1 Y N N 106.995 18.022 22.181 -4.772 -0.879 -0.027 C1 2YW 1 2YW C2 C2 C 0 1 Y N N 107.972 18.446 21.283 -3.388 -1.038 -0.058 C2 2YW 2 2YW C3 C3 C 0 1 Y N N 107.693 18.436 19.924 -2.573 0.074 -0.004 C3 2YW 3 2YW C4 C4 C 0 1 Y N N 106.442 17.997 19.465 -3.132 1.367 0.080 C4 2YW 4 2YW C5 C5 C 0 1 Y N N 105.468 17.569 20.369 -4.516 1.532 0.111 C5 2YW 5 2YW C6 C6 C 0 1 Y N N 105.750 17.578 21.738 -5.343 0.416 0.052 C6 2YW 6 2YW C7 C7 C 0 1 N N N 107.257 18.051 23.642 -5.679 -2.032 -0.082 C7 2YW 7 2YW N8 N8 N 0 1 N N N 104.836 17.171 22.644 -6.695 0.540 0.079 N8 2YW 8 2YW C9 C9 C 0 1 N N N 105.083 17.237 23.969 -7.478 -0.507 0.024 C9 2YW 9 2YW N10 N10 N 0 1 N N N 104.129 16.837 24.834 -8.836 -0.309 0.055 N10 2YW 10 2YW N11 N11 N 0 1 N N N 106.268 17.663 24.463 -7.008 -1.787 -0.048 N11 2YW 11 2YW N12 N12 N 0 1 Y N N 108.445 18.797 18.844 -1.196 0.251 -0.015 N12 2YW 12 2YW N13 N13 N 0 1 Y N N 106.434 18.114 18.112 -2.096 2.245 0.117 N13 2YW 13 2YW C14 C14 C 0 1 Y N N 107.656 18.586 17.791 -0.961 1.593 0.061 C14 2YW 14 2YW N15 N15 N 0 1 N N N 108.066 18.845 16.518 0.286 2.176 0.077 N15 2YW 15 2YW C16 C16 C 0 1 N N N 107.093 18.972 15.438 1.487 1.340 0.010 C16 2YW 16 2YW C17 C17 C 0 1 N N N 107.702 19.307 14.074 2.731 2.231 0.044 C17 2YW 17 2YW O18 O18 O 0 1 N N N 108.351 18.442 24.107 -5.249 -3.169 -0.157 O18 2YW 18 2YW C19 C19 C 0 1 Y N N 109.485 23.201 13.888 6.237 -0.210 -0.152 C19 2YW 19 2YW C20 C20 C 0 1 N N N 110.144 24.542 13.811 7.448 -1.054 -0.220 C20 2YW 20 2YW O21 O21 O 0 1 N N N 109.687 25.638 14.648 8.017 -1.507 0.914 O21 2YW 21 2YW C22 C22 C 0 1 N N N 110.207 26.949 14.438 9.204 -2.331 0.771 C22 2YW 22 2YW C23 C23 C 0 1 Y N N 108.200 23.066 14.403 5.644 0.262 -1.325 C23 2YW 23 2YW C24 C24 C 0 1 Y N N 107.606 21.808 14.469 4.514 1.049 -1.254 C24 2YW 24 2YW C25 C25 C 0 1 Y N N 108.308 20.691 14.027 3.967 1.371 -0.025 C25 2YW 25 2YW C26 C26 C 0 1 Y N N 109.588 20.836 13.508 4.549 0.907 1.141 C26 2YW 26 2YW C27 C27 C 0 1 Y N N 110.184 22.087 13.443 5.677 0.115 1.085 C27 2YW 27 2YW O28 O28 O 0 1 N N N 111.078 24.716 13.048 7.930 -1.339 -1.298 O28 2YW 28 2YW H1 H1 H 0 1 N N N 108.935 18.779 21.641 -2.955 -2.026 -0.123 H1 2YW 29 2YW H2 H2 H 0 1 N N N 104.505 17.234 20.014 -4.944 2.521 0.176 H2 2YW 30 2YW H3 H3 H 0 1 N N N 103.253 16.497 24.491 -9.194 0.591 0.117 H3 2YW 31 2YW H4 H4 H 0 1 N N N 104.297 16.880 25.819 -9.438 -1.069 0.015 H4 2YW 32 2YW H5 H5 H 0 1 N N N 106.409 17.689 25.453 -7.635 -2.527 -0.083 H5 2YW 33 2YW H6 H6 H 0 1 N N N 109.383 19.144 18.843 -0.526 -0.449 -0.066 H6 2YW 34 2YW H8 H8 H 0 1 N N N 108.685 18.103 16.260 0.369 3.141 0.133 H8 2YW 35 2YW H9 H9 H 0 1 N N N 106.386 19.771 15.705 1.504 0.660 0.861 H9 2YW 36 2YW H10 H10 H 0 1 N N N 106.552 18.018 15.348 1.478 0.765 -0.916 H10 2YW 37 2YW H11 H11 H 0 1 N N N 106.912 19.243 13.311 2.714 2.912 -0.807 H11 2YW 38 2YW H12 H12 H 0 1 N N N 108.488 18.571 13.850 2.740 2.806 0.970 H12 2YW 39 2YW H13 H13 H 0 1 N N N 109.751 27.645 15.158 8.962 -3.220 0.190 H13 2YW 40 2YW H14 H14 H 0 1 N N N 111.298 26.938 14.580 9.981 -1.763 0.260 H14 2YW 41 2YW H15 H15 H 0 1 N N N 109.974 27.276 13.414 9.561 -2.628 1.758 H15 2YW 42 2YW H16 H16 H 0 1 N N N 107.663 23.936 14.751 6.070 0.011 -2.285 H16 2YW 43 2YW H17 H17 H 0 1 N N N 106.606 21.700 14.861 4.054 1.414 -2.161 H17 2YW 44 2YW H18 H18 H 0 1 N N N 110.123 19.968 13.152 4.117 1.163 2.098 H18 2YW 45 2YW H19 H19 H 0 1 N N N 111.184 22.194 13.049 6.130 -0.247 1.996 H19 2YW 46 # 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 2YW O28 C20 DOUB N N 1 2YW C27 C26 DOUB Y N 2 2YW C27 C19 SING Y N 3 2YW C26 C25 SING Y N 4 2YW C20 C19 SING N N 5 2YW C20 O21 SING N N 6 2YW C19 C23 DOUB Y N 7 2YW C25 C17 SING N N 8 2YW C25 C24 DOUB Y N 9 2YW C17 C16 SING N N 10 2YW C23 C24 SING Y N 11 2YW C22 O21 SING N N 12 2YW C16 N15 SING N N 13 2YW N15 C14 SING N N 14 2YW C14 N13 DOUB Y N 15 2YW C14 N12 SING Y N 16 2YW N13 C4 SING Y N 17 2YW N12 C3 SING Y N 18 2YW C4 C3 DOUB Y N 19 2YW C4 C5 SING Y N 20 2YW C3 C2 SING Y N 21 2YW C5 C6 DOUB Y N 22 2YW C2 C1 DOUB Y N 23 2YW C6 C1 SING Y N 24 2YW C6 N8 SING N N 25 2YW C1 C7 SING N N 26 2YW N8 C9 DOUB N N 27 2YW C7 O18 DOUB N N 28 2YW C7 N11 SING N N 29 2YW C9 N11 SING N N 30 2YW C9 N10 SING N N 31 2YW C2 H1 SING N N 32 2YW C5 H2 SING N N 33 2YW N10 H3 SING N N 34 2YW N10 H4 SING N N 35 2YW N11 H5 SING N N 36 2YW N12 H6 SING N N 37 2YW N15 H8 SING N N 38 2YW C16 H9 SING N N 39 2YW C16 H10 SING N N 40 2YW C17 H11 SING N N 41 2YW C17 H12 SING N N 42 2YW C22 H13 SING N N 43 2YW C22 H14 SING N N 44 2YW C22 H15 SING N N 45 2YW C23 H16 SING N N 46 2YW C24 H17 SING N N 47 2YW C26 H18 SING N N 48 2YW C27 H19 SING N N 49 # 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 2YW SMILES ACDLabs 12.01 "O=C(OC)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4" 2YW InChI InChI 1.03 "InChI=1S/C19H18N6O3/c1-28-17(27)11-4-2-10(3-5-11)6-7-21-19-23-14-8-12-13(9-15(14)24-19)22-18(20)25-16(12)26/h2-5,8-9H,6-7H2,1H3,(H2,21,23,24)(H3,20,22,25,26)" 2YW InChIKey InChI 1.03 OYIIDOTURROWKC-UHFFFAOYSA-N 2YW SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1" 2YW SMILES CACTVS 3.385 "COC(=O)c1ccc(CCNc2[nH]c3cc4C(=O)NC(=Nc4cc3n2)N)cc1" 2YW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N" 2YW SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)c1ccc(cc1)CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)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 2YW "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoate" 2YW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 4-[2-[(6-azanyl-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2YW "Create component" 2014-04-29 RCSB 2YW "Initial release" 2015-05-20 RCSB #