data_2YY # _chem_comp.id 2YY _chem_comp.name "4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 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 364.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YY _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 4Q8W _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 2YY C1 C1 C 0 1 Y N N 107.194 18.401 21.711 -4.443 -0.823 -0.002 C1 2YY 1 2YY C2 C2 C 0 1 Y N N 108.186 18.773 20.814 -3.065 -1.030 -0.008 C2 2YY 2 2YY C3 C3 C 0 1 Y N N 107.905 18.731 19.456 -2.214 0.056 -0.000 C3 2YY 3 2YY C4 C4 C 0 1 Y N N 106.649 18.291 19.006 -2.730 1.370 0.014 C4 2YY 4 2YY C5 C5 C 0 1 Y N N 105.663 17.897 19.911 -4.108 1.582 0.021 C5 2YY 5 2YY C6 C6 C 0 1 Y N N 105.946 17.950 21.271 -4.971 0.492 0.007 C6 2YY 6 2YY C7 C7 C 0 1 N N N 107.446 18.472 23.170 -5.387 -1.947 -0.010 C7 2YY 7 2YY N8 N8 N 0 1 N N N 105.008 17.592 22.187 -6.319 0.661 0.013 N8 2YY 8 2YY C9 C9 C 0 1 N N N 105.259 17.689 23.512 -7.136 -0.360 -0.000 C9 2YY 9 2YY N10 N10 N 0 1 N N N 104.292 17.355 24.375 -8.487 -0.116 0.005 N10 2YY 10 2YY N11 N11 N 0 1 N N N 106.436 18.135 23.982 -6.709 -1.657 -0.004 N11 2YY 11 2YY N12 N12 N 0 1 Y N N 108.653 19.057 18.368 -0.831 0.187 -0.003 N12 2YY 12 2YY N13 N13 N 0 1 Y N N 106.631 18.384 17.650 -1.667 2.214 0.019 N13 2YY 13 2YY C14 C14 C 0 1 Y N N 107.855 18.827 17.325 -0.553 1.523 0.009 C14 2YY 14 2YY N15 N15 N 0 1 N N N 108.273 19.053 16.060 0.713 2.065 0.011 N15 2YY 15 2YY C16 C16 C 0 1 N N N 107.356 19.171 14.928 1.886 1.188 -0.001 C16 2YY 16 2YY C17 C17 C 0 1 N N N 107.995 20.024 13.840 3.158 2.037 0.004 C17 2YY 17 2YY O18 O18 O 0 1 N N N 108.535 18.859 23.657 -4.995 -3.100 -0.023 O18 2YY 18 2YY C19 C19 C 0 1 Y N N 106.158 19.857 9.969 6.582 -0.524 -0.031 C19 2YY 19 2YY C20 C20 C 0 1 N N N 105.547 19.797 8.605 7.761 -1.414 -0.043 C20 2YY 20 2YY O21 O21 O 0 1 N N N 106.126 19.126 7.726 8.241 -1.772 -1.100 O21 2YY 21 2YY C22 C22 C 0 1 Y N N 107.058 18.873 10.356 6.017 -0.092 -1.233 C22 2YY 22 2YY C23 C23 C 0 1 Y N N 107.646 18.925 11.612 4.913 0.734 -1.214 C23 2YY 23 2YY C24 C24 C 0 1 Y N N 107.330 19.959 12.483 4.365 1.135 -0.008 C24 2YY 24 2YY C25 C25 C 0 1 Y N N 106.443 20.953 12.091 4.920 0.711 1.186 C25 2YY 25 2YY C26 C26 C 0 1 Y N N 105.854 20.902 10.833 6.024 -0.116 1.182 C26 2YY 26 2YY O27 O27 O 0 1 N N N 104.501 20.435 8.381 8.304 -1.829 1.118 O27 2YY 27 2YY H1 H1 H 0 1 N N N 109.157 19.089 21.166 -2.665 -2.033 -0.019 H1 2YY 28 2YY H2 H2 H 0 1 N N N 104.699 17.558 19.562 -4.503 2.587 0.032 H2 2YY 29 2YY H4 H4 H 0 1 N N N 103.405 17.041 24.035 -8.815 0.796 0.019 H4 2YY 30 2YY H5 H5 H 0 1 N N N 104.456 17.419 25.359 -9.113 -0.857 -0.004 H5 2YY 31 2YY H6 H6 H 0 1 N N N 109.594 19.395 18.353 -0.185 -0.536 -0.012 H6 2YY 32 2YY H8 H8 H 0 1 N N N 108.892 18.300 15.836 0.827 3.028 0.020 H8 2YY 33 2YY H9 H9 H 0 1 N N N 106.421 19.644 15.262 1.871 0.550 0.883 H9 2YY 34 2YY H10 H10 H 0 1 N N N 107.138 18.170 14.528 1.867 0.568 -0.897 H10 2YY 35 2YY H11 H11 H 0 1 N N N 109.038 19.696 13.722 3.173 2.675 -0.880 H11 2YY 36 2YY H12 H12 H 0 1 N N N 107.976 21.071 14.176 3.178 2.658 0.900 H12 2YY 37 2YY H13 H13 H 0 1 N N N 107.301 18.067 9.679 6.444 -0.404 -2.174 H13 2YY 38 2YY H14 H14 H 0 1 N N N 108.349 18.162 11.912 4.476 1.070 -2.143 H14 2YY 39 2YY H15 H15 H 0 1 N N N 106.211 21.766 12.763 4.487 1.027 2.124 H15 2YY 40 2YY H16 H16 H 0 1 N N N 105.162 21.673 10.528 6.456 -0.447 2.115 H16 2YY 41 2YY H17 H17 H 0 1 N N N 104.247 20.319 7.473 9.074 -2.411 1.059 H17 2YY 42 2YY H3 H3 H 0 1 N N N 106.562 18.218 24.971 -7.359 -2.377 -0.009 H3 2YY 43 # 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 2YY O21 C20 DOUB N N 1 2YY O27 C20 SING N N 2 2YY C20 C19 SING N N 3 2YY C19 C22 DOUB Y N 4 2YY C19 C26 SING Y N 5 2YY C22 C23 SING Y N 6 2YY C26 C25 DOUB Y N 7 2YY C23 C24 DOUB Y N 8 2YY C25 C24 SING Y N 9 2YY C24 C17 SING N N 10 2YY C17 C16 SING N N 11 2YY C16 N15 SING N N 12 2YY N15 C14 SING N N 13 2YY C14 N13 DOUB Y N 14 2YY C14 N12 SING Y N 15 2YY N13 C4 SING Y N 16 2YY N12 C3 SING Y N 17 2YY C4 C3 DOUB Y N 18 2YY C4 C5 SING Y N 19 2YY C3 C2 SING Y N 20 2YY C5 C6 DOUB Y N 21 2YY C2 C1 DOUB Y N 22 2YY C6 C1 SING Y N 23 2YY C6 N8 SING N N 24 2YY C1 C7 SING N N 25 2YY N8 C9 DOUB N N 26 2YY C7 O18 DOUB N N 27 2YY C7 N11 SING N N 28 2YY C9 N11 SING N N 29 2YY C9 N10 SING N N 30 2YY C2 H1 SING N N 31 2YY C5 H2 SING N N 32 2YY N10 H4 SING N N 33 2YY N10 H5 SING N N 34 2YY N12 H6 SING N N 35 2YY N15 H8 SING N N 36 2YY C16 H9 SING N N 37 2YY C16 H10 SING N N 38 2YY C17 H11 SING N N 39 2YY C17 H12 SING N N 40 2YY C22 H13 SING N N 41 2YY C23 H14 SING N N 42 2YY C25 H15 SING N N 43 2YY C26 H16 SING N N 44 2YY O27 H17 SING N N 45 2YY N11 H3 SING N N 46 # 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 2YY SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4" 2YY InChI InChI 1.03 "InChI=1S/C18H16N6O3/c19-17-21-12-8-14-13(7-11(12)15(25)24-17)22-18(23-14)20-6-5-9-1-3-10(4-2-9)16(26)27/h1-4,7-8H,5-6H2,(H,26,27)(H2,20,22,23)(H3,19,21,24,25)" 2YY InChIKey InChI 1.03 TZNQMGFEWYPGDR-UHFFFAOYSA-N 2YY SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1" 2YY SMILES CACTVS 3.385 "NC1=Nc2cc3nc(NCCc4ccc(cc4)C(O)=O)[nH]c3cc2C(=O)N1" 2YY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O)O" 2YY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N)C(=O)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 2YY "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzoic acid" 2YY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-[(6-azanyl-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2YY "Create component" 2014-04-29 RCSB 2YY "Modify name" 2014-05-08 RCSB 2YY "Initial release" 2015-05-20 RCSB #