data_ROI # _chem_comp.id ROI _chem_comp.name 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 209.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROI _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 1CBK _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 ROI N1 N1 N 0 1 Y N N 7.545 21.531 61.448 1.380 -0.204 -1.513 N1 ROI 1 ROI C2 C2 C 0 1 Y N N 6.221 21.182 61.446 0.736 -0.029 -2.650 C2 ROI 2 ROI N2 N2 N 0 1 N N N 5.879 19.959 61.945 1.450 0.027 -3.819 N2 ROI 3 ROI N3 N3 N 0 1 Y N N 5.244 21.997 60.966 -0.617 0.096 -2.694 N3 ROI 4 ROI C4 C4 C 0 1 Y N N 5.553 23.226 60.430 -1.346 0.049 -1.558 C4 ROI 5 ROI O4 O4 O 0 1 N N N 4.685 23.996 60.013 -2.561 0.162 -1.589 O4 ROI 6 ROI C4A C4A C 0 1 Y N N 6.940 23.664 60.344 -0.670 -0.132 -0.336 C4A ROI 7 ROI N5 N5 N 0 1 N N N 7.293 24.803 59.816 -1.346 -0.177 0.851 N5 ROI 8 ROI C6 C6 C 0 1 N N N 8.617 25.241 59.678 -0.729 -0.088 1.986 C6 ROI 9 ROI C7 C7 C 0 1 N N N 9.710 24.273 60.045 0.763 0.105 2.055 C7 ROI 10 ROI C16 C16 C 0 1 N N N 10.188 23.633 58.705 1.315 -0.606 3.291 C16 ROI 11 ROI C15 C15 C 0 1 N N N 10.777 25.023 60.788 1.080 1.600 2.141 C15 ROI 12 ROI N8 N8 N 0 1 N N N 9.203 23.155 60.878 1.380 -0.459 0.845 N8 ROI 13 ROI C8A C8A C 0 1 Y N N 7.878 22.714 60.920 0.721 -0.264 -0.357 C8A ROI 14 ROI O9 O9 O 0 1 N N N 8.898 26.388 59.235 -1.440 -0.174 3.133 O9 ROI 15 ROI HN21 1HN2 H 0 0 N N N 4.892 19.699 61.943 2.416 -0.061 -3.802 HN21 ROI 16 ROI HN22 2HN2 H 0 0 N N N 6.246 19.870 62.892 0.989 0.155 -4.662 HN22 ROI 17 ROI HN3 HN3 H 0 1 N N N 4.273 21.684 61.008 -1.062 0.220 -3.547 HN3 ROI 18 ROI H161 1H16 H 0 0 N N N 10.997 22.916 58.976 0.855 -0.188 4.187 H161 ROI 19 ROI H162 2H16 H 0 0 N N N 9.363 23.169 58.115 1.088 -1.670 3.229 H162 ROI 20 ROI H163 3H16 H 0 0 N N N 10.497 24.382 57.939 2.395 -0.467 3.338 H163 ROI 21 ROI H151 1H15 H 0 0 N N N 11.586 24.306 61.059 0.621 2.018 3.036 H151 ROI 22 ROI H152 2H15 H 0 0 N N N 11.157 25.903 60.219 2.160 1.739 2.188 H152 ROI 23 ROI H153 3H15 H 0 0 N N N 10.377 25.573 61.671 0.687 2.106 1.260 H153 ROI 24 ROI HN8 HN8 H 0 1 N N N 9.471 23.363 61.839 2.216 -0.949 0.887 HN8 ROI 25 ROI HO9 HO9 H 0 1 N N N 9.795 26.684 59.141 -2.365 -0.299 2.881 HO9 ROI 26 # 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 ROI N1 C2 DOUB Y N 1 ROI N1 C8A SING Y N 2 ROI C2 N2 SING N N 3 ROI C2 N3 SING Y N 4 ROI N2 HN21 SING N N 5 ROI N2 HN22 SING N N 6 ROI N3 C4 SING Y N 7 ROI N3 HN3 SING N N 8 ROI C4 O4 DOUB N N 9 ROI C4 C4A SING Y N 10 ROI C4A N5 SING N N 11 ROI C4A C8A DOUB Y N 12 ROI N5 C6 DOUB N N 13 ROI C6 C7 SING N N 14 ROI C6 O9 SING N N 15 ROI C7 C16 SING N N 16 ROI C7 C15 SING N N 17 ROI C7 N8 SING N N 18 ROI C16 H161 SING N N 19 ROI C16 H162 SING N N 20 ROI C16 H163 SING N N 21 ROI C15 H151 SING N N 22 ROI C15 H152 SING N N 23 ROI C15 H153 SING N N 24 ROI N8 C8A SING N N 25 ROI N8 HN8 SING N N 26 ROI O9 HO9 SING N N 27 # 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 ROI SMILES ACDLabs 10.04 "O=C1C=2N=C(O)C(NC=2N=C(N1)N)(C)C" ROI SMILES_CANONICAL CACTVS 3.341 "CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N" ROI SMILES CACTVS 3.341 "CC1(C)NC2=C(N=C1O)C(=O)NC(=N2)N" ROI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C" ROI SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C(=NC2=C(N1)N=C(NC2=O)N)O)C" ROI InChI InChI 1.03 "InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)" ROI InChIKey InChI 1.03 JMLQSLXEUWNWFI-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 ROI "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-hydroxy-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one" ROI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-6-hydroxy-7,7-dimethyl-3,8-dihydropteridin-4-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 ROI "Create component" 1999-07-08 RCSB ROI "Modify descriptor" 2011-06-04 RCSB #