data_DHZ # _chem_comp.id DHZ _chem_comp.name "3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N2 O5" _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 230.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHZ _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 1CTT _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 DHZ N1 N1 N 0 1 N N N 35.303 48.928 9.009 -0.129 0.387 -1.353 N1 DHZ 1 DHZ C2 C2 C 0 1 N N N 36.215 48.043 8.440 0.608 -0.689 -1.654 C2 DHZ 2 DHZ O2 O2 O 0 1 N N N 37.377 48.361 8.186 0.959 -1.435 -0.760 O2 DHZ 3 DHZ N3 N3 N 0 1 N N N 35.726 46.783 8.107 0.964 -0.974 -2.923 N3 DHZ 4 DHZ C4 C4 C 0 1 N N N 34.352 46.246 8.584 0.530 -0.059 -3.993 C4 DHZ 5 DHZ C5 C5 C 0 1 N N N 33.473 47.416 9.032 -0.295 1.141 -3.582 C5 DHZ 6 DHZ C6 C6 C 0 1 N N N 33.994 48.644 9.256 -0.575 1.294 -2.301 C6 DHZ 7 DHZ "C1'" "C1'" C 0 1 N N R 35.886 50.309 9.632 -0.477 0.620 0.050 "C1'" DHZ 8 DHZ "C2'" "C2'" C 0 1 N N R 35.829 51.729 9.230 -1.204 -0.611 0.647 "C2'" DHZ 9 DHZ "O2'" "O2'" O 0 1 N N N 36.694 51.952 8.085 -2.608 -0.548 0.390 "O2'" DHZ 10 DHZ "C3'" "C3'" C 0 1 N N S 36.052 52.533 10.468 -0.912 -0.456 2.163 "C3'" DHZ 11 DHZ "O3'" "O3'" O 0 1 N N N 37.451 52.654 10.553 -2.019 0.158 2.825 "O3'" DHZ 12 DHZ "C4'" "C4'" C 0 1 N N R 35.479 51.522 11.605 0.329 0.453 2.214 "C4'" DHZ 13 DHZ "O4'" "O4'" O 0 1 N N N 35.615 50.169 11.025 0.714 0.733 0.857 "O4'" DHZ 14 DHZ "C5'" "C5'" C 0 1 N N N 34.069 51.592 11.988 1.469 -0.262 2.941 "C5'" DHZ 15 DHZ "O5'" "O5'" O 0 1 N N N 33.357 51.939 10.765 2.618 0.586 2.977 "O5'" DHZ 16 DHZ HN3 HN3 H 0 1 N N N 36.370 46.256 7.517 1.495 -1.760 -3.127 HN3 DHZ 17 DHZ H41 1H4 H 0 1 N N N 33.853 45.617 7.809 -0.050 -0.636 -4.712 H41 DHZ 18 DHZ H42 2H4 H 0 1 N N N 34.455 45.469 9.377 1.422 0.305 -4.503 H42 DHZ 19 DHZ H5 H5 H 0 1 N N N 32.384 47.370 9.206 -0.645 1.851 -4.316 H5 DHZ 20 DHZ H6 H6 H 0 1 N N N 33.333 49.434 9.650 -1.163 2.144 -1.985 H6 DHZ 21 DHZ "H1'" "H1'" H 0 1 N N N 36.864 50.288 9.097 -1.093 1.514 0.148 "H1'" DHZ 22 DHZ "H2'" "H2'" H 0 1 N N N 34.842 52.068 8.836 -0.780 -1.538 0.261 "H2'" DHZ 23 DHZ HO2 HO2 H 0 1 N N N 36.657 52.865 7.826 -3.000 -1.339 0.786 HO2 DHZ 24 DHZ "H3'" "H3'" H 0 1 N N N 35.588 53.544 10.533 -0.692 -1.426 2.610 "H3'" DHZ 25 DHZ HO3 HO3 H 0 1 N N N 37.592 53.165 11.340 -1.782 0.228 3.760 HO3 DHZ 26 DHZ "H4'" "H4'" H 0 1 N N N 36.052 51.793 12.521 0.087 1.383 2.729 "H4'" DHZ 27 DHZ "H5'1" "1H5'" H 0 0 N N N 33.690 50.667 12.482 1.715 -1.183 2.413 "H5'1" DHZ 28 DHZ "H5'2" "2H5'" H 0 0 N N N 33.867 52.284 12.838 1.160 -0.497 3.959 "H5'2" DHZ 29 DHZ HO5 HO5 H 0 1 N N N 32.441 51.984 11.013 3.312 0.099 3.442 HO5 DHZ 30 # 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 DHZ N1 C2 SING N N 1 DHZ N1 C6 SING N N 2 DHZ N1 "C1'" SING N N 3 DHZ C2 O2 DOUB N N 4 DHZ C2 N3 SING N N 5 DHZ N3 C4 SING N N 6 DHZ N3 HN3 SING N N 7 DHZ C4 C5 SING N N 8 DHZ C4 H41 SING N N 9 DHZ C4 H42 SING N N 10 DHZ C5 C6 DOUB N N 11 DHZ C5 H5 SING N N 12 DHZ C6 H6 SING N N 13 DHZ "C1'" "C2'" SING N N 14 DHZ "C1'" "O4'" SING N N 15 DHZ "C1'" "H1'" SING N N 16 DHZ "C2'" "O2'" SING N N 17 DHZ "C2'" "C3'" SING N N 18 DHZ "C2'" "H2'" SING N N 19 DHZ "O2'" HO2 SING N N 20 DHZ "C3'" "O3'" SING N N 21 DHZ "C3'" "C4'" SING N N 22 DHZ "C3'" "H3'" SING N N 23 DHZ "O3'" HO3 SING N N 24 DHZ "C4'" "O4'" SING N N 25 DHZ "C4'" "C5'" SING N N 26 DHZ "C4'" "H4'" SING N N 27 DHZ "C5'" "O5'" SING N N 28 DHZ "C5'" "H5'1" SING N N 29 DHZ "C5'" "H5'2" SING N N 30 DHZ "O5'" HO5 SING N N 31 # 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 DHZ SMILES ACDLabs 10.04 "O=C1NCC=CN1C2OC(C(O)C2O)CO" DHZ SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CCNC2=O" DHZ SMILES CACTVS 3.341 "OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CCNC2=O" DHZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" DHZ SMILES "OpenEye OEToolkits" 1.5.0 "C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O" DHZ InChI InChI 1.03 "InChI=1S/C9H14N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1,3,5-8,12-14H,2,4H2,(H,10,15)/t5-,6-,7-,8-/m1/s1" DHZ InChIKey InChI 1.03 NVRAAJMSMZQKRW-WCTZXXKLSA-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 DHZ "SYSTEMATIC NAME" ACDLabs 10.04 "1-beta-D-ribofuranosyl-3,4-dihydropyrimidin-2(1H)-one" DHZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydropyrimidin-2-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 DHZ "Create component" 1999-07-08 RCSB DHZ "Modify descriptor" 2011-06-04 RCSB #