data_810 # _chem_comp.id 810 _chem_comp.name "ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-20 _chem_comp.pdbx_modified_date 2017-05-05 _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 302.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 810 _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 5JGM _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 810 O2 O1 O 0 1 N N N 19.174 19.244 23.781 -0.352 -3.673 -0.002 O2 810 1 810 C12 C1 C 0 1 N N N 18.124 18.872 23.264 0.106 -2.544 -0.001 C12 810 2 810 C11 C2 C 0 1 Y N N 17.871 18.856 21.814 -0.772 -1.368 -0.001 C11 810 3 810 C10 C3 C 0 1 Y N N 18.870 19.218 20.913 -2.160 -1.494 -0.001 C10 810 4 810 C9 C4 C 0 1 Y N N 18.584 19.221 19.557 -2.947 -0.361 -0.000 C9 810 5 810 N4 N1 N 0 1 Y N N 19.317 19.578 18.438 -4.320 -0.150 -0.001 N4 810 6 810 C7 C5 C 0 1 Y N N 18.504 19.457 17.366 -4.521 1.199 -0.000 C7 810 7 810 N3 N2 N 0 1 N N N 18.889 19.787 16.134 -5.753 1.814 0.000 N3 810 8 810 C8 C6 C 0 1 N N N 18.030 19.682 14.968 -6.975 1.005 -0.000 C8 810 9 810 N2 N3 N 0 1 Y N N 17.294 19.026 17.690 -3.369 1.825 0.001 N2 810 10 810 C6 C7 C 0 1 Y N N 17.320 18.874 19.079 -2.356 0.921 0.001 C6 810 11 810 C5 C8 C 0 1 Y N N 16.321 18.490 19.979 -0.968 1.053 0.001 C5 810 12 810 C4 C9 C 0 1 Y N N 16.599 18.479 21.352 -0.170 -0.085 0.000 C4 810 13 810 N1 N4 N 0 1 N N N 15.584 18.093 22.228 1.186 0.006 0.000 N1 810 14 810 N5 N5 N 0 1 N N N 17.060 18.471 24.031 1.441 -2.330 0.006 N5 810 15 810 C3 C10 C 0 1 N N N 15.858 18.093 23.515 1.941 -1.060 -0.001 C3 810 16 810 N N6 N 0 1 N N N 14.888 17.664 24.388 3.311 -0.893 -0.001 N 810 17 810 C2 C11 C 0 1 N N N 14.128 16.525 24.270 3.839 0.347 -0.000 C2 810 18 810 O1 O2 O 0 1 N N N 13.180 16.235 24.962 3.109 1.318 0.001 O1 810 19 810 O O3 O 0 1 N N N 14.607 15.758 23.278 5.175 0.509 -0.001 O 810 20 810 C1 C12 C 0 1 N N N 13.951 14.472 23.084 5.674 1.873 -0.000 C1 810 21 810 C C13 C 0 1 N N N 14.160 14.060 21.683 7.203 1.857 -0.001 C 810 22 810 H1 H1 H 0 1 N N N 19.853 19.492 21.266 -2.617 -2.473 -0.002 H1 810 23 810 H2 H2 H 0 1 N N N 20.273 19.872 18.426 -5.007 -0.835 -0.002 H2 810 24 810 H3 H3 H 0 1 N N N 19.688 19.219 15.936 -5.812 2.782 0.001 H3 810 25 810 H4 H4 H 0 1 N N N 18.580 20.014 14.075 -7.845 1.662 0.000 H4 810 26 810 H5 H5 H 0 1 N N N 17.716 18.636 14.837 -6.994 0.377 -0.891 H5 810 27 810 H6 H6 H 0 1 N N N 17.143 20.317 15.108 -6.994 0.376 0.889 H6 810 28 810 H8 H8 H 0 1 N N N 15.344 18.204 19.619 -0.516 2.033 0.001 H8 810 29 810 H9 H9 H 0 1 N N N 17.173 18.455 25.024 2.049 -3.086 0.010 H9 810 30 810 H10 H10 H 0 1 N N N 14.718 18.238 25.189 3.894 -1.668 -0.002 H10 810 31 810 H11 H11 H 0 1 N N N 12.874 14.568 23.288 5.315 2.391 -0.890 H11 810 32 810 H12 H12 H 0 1 N N N 14.388 13.724 23.762 5.316 2.390 0.890 H12 810 33 810 H13 H13 H 0 1 N N N 13.673 13.089 21.509 7.562 1.339 0.889 H13 810 34 810 H14 H14 H 0 1 N N N 13.725 14.814 21.010 7.561 1.340 -0.891 H14 810 35 810 H15 H15 H 0 1 N N N 15.238 13.970 21.484 7.577 2.881 -0.000 H15 810 36 # 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 810 C8 N3 SING N N 1 810 N3 C7 SING N N 2 810 C7 N2 DOUB Y N 3 810 C7 N4 SING Y N 4 810 N2 C6 SING Y N 5 810 N4 C9 SING Y N 6 810 C6 C9 DOUB Y N 7 810 C6 C5 SING Y N 8 810 C9 C10 SING Y N 9 810 C5 C4 DOUB Y N 10 810 C10 C11 DOUB Y N 11 810 C4 C11 SING Y N 12 810 C4 N1 SING N N 13 810 C C1 SING N N 14 810 C11 C12 SING N N 15 810 N1 C3 DOUB N N 16 810 C1 O SING N N 17 810 C12 O2 DOUB N N 18 810 C12 N5 SING N N 19 810 O C2 SING N N 20 810 C3 N5 SING N N 21 810 C3 N SING N N 22 810 C2 N SING N N 23 810 C2 O1 DOUB N N 24 810 C10 H1 SING N N 25 810 N4 H2 SING N N 26 810 N3 H3 SING N N 27 810 C8 H4 SING N N 28 810 C8 H5 SING N N 29 810 C8 H6 SING N N 30 810 C5 H8 SING N N 31 810 N5 H9 SING N N 32 810 N H10 SING N N 33 810 C1 H11 SING N N 34 810 C1 H12 SING N N 35 810 C H13 SING N N 36 810 C H14 SING N N 37 810 C H15 SING N N 38 # 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 810 SMILES ACDLabs 12.01 "O=C1NC(=Nc3c1cc2nc(nc2c3)NC)NC(=O)OCC" 810 InChI InChI 1.03 "InChI=1S/C13H14N6O3/c1-3-22-13(21)19-12-15-7-5-9-8(16-11(14-2)17-9)4-6(7)10(20)18-12/h4-5H,3H2,1-2H3,(H2,14,16,17)(H2,15,18,19,20,21)" 810 InChIKey InChI 1.03 KXOJIFFEGXMDQZ-UHFFFAOYSA-N 810 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1" 810 SMILES CACTVS 3.385 "CCOC(=O)NC1=Nc2cc3nc(NC)[nH]c3cc2C(=O)N1" 810 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC" 810 SMILES "OpenEye OEToolkits" 2.0.4 "CCOC(=O)NC1=Nc2cc3c(cc2C(=O)N1)[nH]c(n3)NC" # 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 810 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl [2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl]carbamate" 810 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "ethyl ~{N}-[2-(methylamino)-8-oxidanylidene-1,7-dihydroimidazo[4,5-g]quinazolin-6-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 810 "Create component" 2016-04-20 EBI 810 "Initial release" 2017-05-10 RCSB #