data_NPR # _chem_comp.id NPR _chem_comp.name "2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "7,8-DIHYDRONEOPTERIN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 255.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NPR _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 1U68 _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 NPR N1 N1 N 0 1 N N N 47.635 44.524 78.439 5.212 0.410 -0.156 N1 NPR 1 NPR C2 C2 C 0 1 Y N N 47.820 45.363 77.451 3.845 0.338 -0.113 C2 NPR 2 NPR N3 N3 N 0 1 Y N N 46.924 46.323 77.063 3.146 1.451 -0.091 N3 NPR 3 NPR C4 C4 C 0 1 Y N N 47.126 47.192 76.023 1.804 1.436 -0.046 C4 NPR 4 NPR O5 O5 O 0 1 N N N 46.316 48.051 75.705 1.173 2.483 -0.029 O5 NPR 5 NPR C6 C6 C 0 1 Y N N 48.395 47.103 75.228 1.127 0.190 -0.021 C6 NPR 6 NPR N7 N7 N 0 1 N N N 48.742 47.968 74.042 -0.234 0.117 0.019 N7 NPR 7 NPR C8 C8 C 0 1 N N N 49.947 47.792 73.406 -0.845 -0.985 0.288 C8 NPR 8 NPR C9 C9 C 0 1 N N N 50.940 46.738 73.879 -0.081 -2.245 0.609 C9 NPR 9 NPR N10 N10 N 0 1 N N N 50.547 45.960 75.022 1.235 -2.186 -0.047 N10 NPR 10 NPR C11 C11 C 0 1 Y N N 49.263 46.162 75.645 1.885 -0.974 -0.054 C11 NPR 11 NPR N12 N12 N 0 1 Y N N 48.974 45.274 76.768 3.245 -0.886 -0.100 N12 NPR 12 NPR C13 C13 C 0 1 N N S 50.584 48.587 72.240 -2.351 -1.015 0.280 C13 NPR 13 NPR O14 O14 O 0 1 N N N 50.746 49.938 72.557 -2.804 -1.961 -0.691 O14 NPR 14 NPR C15 C15 C 0 1 N N R 50.296 48.159 70.780 -2.888 0.374 -0.071 C15 NPR 15 NPR O16 O16 O 0 1 N N N 49.659 46.902 70.753 -2.435 1.319 0.901 O16 NPR 16 NPR C17 C17 C 0 1 N N N 51.643 47.975 70.034 -4.418 0.343 -0.078 C17 NPR 17 NPR O18 O18 O 0 1 N N N 51.537 47.695 68.664 -4.918 1.607 -0.519 O18 NPR 18 NPR HN11 1HN1 H 0 0 N N N 48.425 43.797 78.661 5.652 1.274 -0.170 HN11 NPR 19 NPR HN12 2HN1 H 0 0 N N N 46.825 43.999 78.276 5.740 -0.403 -0.168 HN12 NPR 20 NPR H91 1H9 H 0 1 N N N 51.931 47.213 74.070 -0.633 -3.110 0.242 H91 NPR 21 NPR H92 2H9 H 0 1 N N N 51.200 46.060 73.033 0.052 -2.325 1.688 H92 NPR 22 NPR H10 H10 H 0 1 N N N 51.267 46.060 75.738 1.629 -2.971 -0.458 H10 NPR 23 NPR H12 H12 H 0 1 N N N 49.192 44.362 76.295 3.784 -1.692 -0.116 H12 NPR 24 NPR H13 H13 H 0 1 N N N 51.628 48.203 72.160 -2.714 -1.306 1.266 H13 NPR 25 NPR H14 H14 H 0 1 N N N 51.137 50.426 71.842 -2.462 -1.667 -1.547 H14 NPR 26 NPR H15 H15 H 0 1 N N N 51.322 47.306 71.066 -2.526 0.664 -1.057 H15 NPR 27 NPR H16 H16 H 0 1 N N N 49.482 46.639 69.857 -2.777 1.025 1.756 H16 NPR 28 NPR H171 1H17 H 0 0 N N N 52.256 47.192 70.538 -4.762 -0.440 -0.754 H171 NPR 29 NPR H172 2H17 H 0 0 N N N 52.294 48.867 70.193 -4.782 0.139 0.929 H172 NPR 30 NPR H18 H18 H 0 1 N N N 52.362 47.582 68.207 -5.882 1.545 -0.509 H18 NPR 31 # # 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 NPR N1 C2 SING N N 1 NPR N1 HN11 SING N N 2 NPR N1 HN12 SING N N 3 NPR C2 N3 DOUB Y N 4 NPR C2 N12 SING Y N 5 NPR N3 C4 SING Y N 6 NPR C4 O5 DOUB N N 7 NPR C4 C6 SING Y N 8 NPR C6 N7 SING N N 9 NPR C6 C11 DOUB Y N 10 NPR N7 C8 DOUB N N 11 NPR C8 C9 SING N N 12 NPR C8 C13 SING N N 13 NPR C9 N10 SING N N 14 NPR C9 H91 SING N N 15 NPR C9 H92 SING N N 16 NPR N10 C11 SING N N 17 NPR N10 H10 SING N N 18 NPR C11 N12 SING Y N 19 NPR N12 H12 SING N N 20 NPR C13 O14 SING N N 21 NPR C13 C15 SING N N 22 NPR C13 H13 SING N N 23 NPR O14 H14 SING N N 24 NPR C15 O16 SING N N 25 NPR C15 C17 SING N N 26 NPR C15 H15 SING N N 27 NPR O16 H16 SING N N 28 NPR C17 O18 SING N N 29 NPR C17 H171 SING N N 30 NPR C17 H172 SING N N 31 NPR O18 H18 SING N N 32 # # 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 NPR SMILES ACDLabs 10.04 "O=C1N=C(NC=2NCC(=NC1=2)C(O)C(O)CO)N" NPR SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1" NPR SMILES CACTVS 3.341 "NC1=NC(=O)C2=C(NCC(=N2)[CH](O)[CH](O)CO)N1" NPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O" NPR SMILES "OpenEye OEToolkits" 1.5.0 "C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O" NPR InChI InChI 1.03 "InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1" NPR InChIKey InChI 1.03 YQIFAMYNGGOTFB-NJGYIYPDSA-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 NPR "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(1H)-one" NPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-7,8-dihydro-1H-pteridin-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 NPR "Create component" 2003-12-19 RCSB NPR "Modify descriptor" 2011-06-04 RCSB NPR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NPR _pdbx_chem_comp_synonyms.name "7,8-DIHYDRONEOPTERIN" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##