data_11G # _chem_comp.id 11G _chem_comp.name "(7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-03 _chem_comp.pdbx_modified_date 2013-11-15 _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 260.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 11G _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 4I6B _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 11G O18 O18 O 0 1 N N N 13.745 4.330 10.278 -1.803 -2.571 1.032 O18 11G 1 11G C8 C8 C 0 1 N N N 12.600 4.834 10.316 -1.392 -1.522 0.582 C8 11G 2 11G N7 N7 N 0 1 N N N 11.455 4.035 10.073 -2.186 -0.429 0.565 N7 11G 3 11G C19 C19 C 0 1 N N N 11.620 2.601 9.782 -3.592 -0.520 0.969 C19 11G 4 11G C2 C2 C 0 1 Y N N 10.171 4.634 10.086 -1.637 0.791 0.154 C2 11G 5 11G C9 C9 C 0 1 N N R 12.529 6.292 10.539 0.012 -1.424 0.042 C9 11G 6 11G C16 C16 C 0 1 N N N 13.147 6.847 9.229 -0.015 -1.606 -1.477 C16 11G 7 11G C17 C17 C 0 1 N N N 12.356 6.546 7.942 -0.544 -3.001 -1.814 C17 11G 8 11G N10 N10 N 0 1 N N N 11.184 6.878 10.628 0.590 -0.116 0.364 N10 11G 9 11G C11 C11 C 0 1 N N N 11.003 8.319 10.963 1.907 0.047 -0.265 C11 11G 10 11G C15 C15 C 0 1 N N N 10.830 9.324 9.841 2.794 -1.177 0.040 C15 11G 11 11G C14 C14 C 0 1 N N N 11.117 10.669 10.514 4.211 -0.582 0.230 C14 11G 12 11G C13 C13 C 0 1 N N N 12.038 10.394 11.711 3.926 0.747 0.973 C13 11G 13 11G C12 C12 C 0 1 N N N 12.113 8.876 11.859 2.627 1.271 0.328 C12 11G 14 11G C3 C3 C 0 1 Y N N 10.041 6.085 10.389 -0.251 0.927 0.028 C3 11G 15 11G N4 N4 N 0 1 Y N N 8.799 6.624 10.406 0.242 2.088 -0.390 N4 11G 16 11G C5 C5 C 0 1 Y N N 7.725 5.857 10.160 -0.563 3.097 -0.663 C5 11G 17 11G N6 N6 N 0 1 Y N N 7.819 4.542 9.890 -1.871 3.006 -0.538 N6 11G 18 11G C1 C1 C 0 1 Y N N 9.000 3.910 9.854 -2.443 1.877 -0.136 C1 11G 19 11G H1 H1 H 0 1 N N N 12.688 2.339 9.821 -4.057 0.463 0.887 H1 11G 20 11G H2 H2 H 0 1 N N N 11.070 2.010 10.529 -4.112 -1.224 0.320 H2 11G 21 11G H3 H3 H 0 1 N N N 11.226 2.383 8.778 -3.652 -0.864 2.001 H3 11G 22 11G H4 H4 H 0 1 N N N 13.147 6.589 11.399 0.625 -2.208 0.486 H4 11G 23 11G H5 H5 H 0 1 N N N 14.152 6.413 9.118 -0.667 -0.853 -1.921 H5 11G 24 11G H6 H6 H 0 1 N N N 13.228 7.939 9.329 0.993 -1.493 -1.874 H6 11G 25 11G H7 H7 H 0 1 N N N 12.880 6.982 7.079 0.046 -3.751 -1.286 H7 11G 26 11G H8 H8 H 0 1 N N N 12.273 5.457 7.809 -1.587 -3.079 -1.507 H8 11G 27 11G H9 H9 H 0 1 N N N 11.350 6.983 8.020 -0.468 -3.169 -2.888 H9 11G 28 11G H10 H10 H 0 1 N N N 10.082 8.378 11.562 1.793 0.167 -1.343 H10 11G 29 11G H11 H11 H 0 1 N N N 9.805 9.295 9.443 2.462 -1.671 0.954 H11 11G 30 11G H12 H12 H 0 1 N N N 11.545 9.131 9.028 2.783 -1.875 -0.797 H12 11G 31 11G H13 H13 H 0 1 N N N 11.614 11.346 9.804 4.829 -1.241 0.841 H13 11G 32 11G H14 H14 H 0 1 N N N 10.177 11.125 10.859 4.683 -0.392 -0.734 H14 11G 33 11G H15 H15 H 0 1 N N N 13.040 10.808 11.523 3.777 0.565 2.038 H15 11G 34 11G H16 H16 H 0 1 N N N 11.621 10.845 12.623 4.741 1.454 0.817 H16 11G 35 11G H17 H17 H 0 1 N N N 11.944 8.584 12.906 2.863 1.984 -0.462 H17 11G 36 11G H18 H18 H 0 1 N N N 13.095 8.506 11.529 1.999 1.744 1.083 H18 11G 37 11G H19 H19 H 0 1 N N N 6.746 6.314 10.180 -0.134 4.029 -0.999 H19 11G 38 11G H20 H20 H 0 1 N N N 9.046 2.851 9.648 -3.516 1.809 -0.037 H20 11G 39 # 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 11G C17 C16 SING N N 1 11G C16 C9 SING N N 2 11G C19 N7 SING N N 3 11G C15 C14 SING N N 4 11G C15 C11 SING N N 5 11G C1 N6 DOUB Y N 6 11G C1 C2 SING Y N 7 11G N6 C5 SING Y N 8 11G N7 C2 SING N N 9 11G N7 C8 SING N N 10 11G C2 C3 DOUB Y N 11 11G C5 N4 DOUB Y N 12 11G O18 C8 DOUB N N 13 11G C8 C9 SING N N 14 11G C3 N4 SING Y N 15 11G C3 N10 SING N N 16 11G C14 C13 SING N N 17 11G C9 N10 SING N N 18 11G N10 C11 SING N N 19 11G C11 C12 SING N N 20 11G C13 C12 SING N N 21 11G C19 H1 SING N N 22 11G C19 H2 SING N N 23 11G C19 H3 SING N N 24 11G C9 H4 SING N N 25 11G C16 H5 SING N N 26 11G C16 H6 SING N N 27 11G C17 H7 SING N N 28 11G C17 H8 SING N N 29 11G C17 H9 SING N N 30 11G C11 H10 SING N N 31 11G C15 H11 SING N N 32 11G C15 H12 SING N N 33 11G C14 H13 SING N N 34 11G C14 H14 SING N N 35 11G C13 H15 SING N N 36 11G C13 H16 SING N N 37 11G C12 H17 SING N N 38 11G C12 H18 SING N N 39 11G C5 H19 SING N N 40 11G C1 H20 SING N N 41 # 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 11G SMILES ACDLabs 12.01 "O=C1N(c3cncnc3N(C1CC)C2CCCC2)C" 11G InChI InChI 1.03 "InChI=1S/C14H20N4O/c1-3-11-14(19)17(2)12-8-15-9-16-13(12)18(11)10-6-4-5-7-10/h8-11H,3-7H2,1-2H3/t11-/m1/s1" 11G InChIKey InChI 1.03 WQXIWGBBMQMEGH-LLVKDONJSA-N 11G SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1N(C2CCCC2)c3ncncc3N(C)C1=O" 11G SMILES CACTVS 3.370 "CC[CH]1N(C2CCCC2)c3ncncc3N(C)C1=O" 11G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1C(=O)N(c2cncnc2N1C3CCCC3)C" 11G SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C(=O)N(c2cncnc2N1C3CCCC3)C" # 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 11G "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one" 11G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(7R)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 11G "Create component" 2012-12-03 RCSB 11G "Initial release" 2013-11-20 RCSB #