data_CCV # _chem_comp.id CCV _chem_comp.name "6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(DIHYDROXY-ISOBUTYL)-THYMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-05-25 _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 214.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CCV _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 1E2P _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 CCV N1 N1 N 0 1 Y N N 46.066 33.083 -0.523 1.153 0.443 0.848 N1 CCV 1 CCV O1 O1 O 0 1 N N N 44.775 31.463 -1.341 2.537 -0.077 2.495 O1 CCV 2 CCV O2 O2 O 0 1 N N N 43.095 34.149 1.806 -1.814 -0.549 3.233 O2 CCV 3 CCV N2 N2 N 0 1 Y N N 43.880 32.768 0.228 0.379 -0.334 2.916 N2 CCV 4 CCV C1 C1 C 0 1 Y N N 44.907 32.403 -0.573 1.391 0.007 2.098 C1 CCV 5 CCV C2 C2 C 0 1 Y N N 44.011 33.804 1.078 -0.897 -0.240 2.493 C2 CCV 6 CCV C3 C3 C 0 1 Y N N 45.302 34.532 1.118 -1.162 0.210 1.178 C3 CCV 7 CCV C4 C4 C 0 1 N N N 45.421 35.693 2.087 -2.580 0.319 0.679 C4 CCV 8 CCV C5 C5 C 0 1 Y N N 46.296 34.138 0.305 -0.127 0.547 0.378 C5 CCV 9 CCV C11 C11 C 0 1 N N N 47.682 34.791 0.251 -0.382 1.037 -1.023 C11 CCV 10 CCV C12 C12 C 0 1 N N N 48.920 33.875 0.563 -0.372 -0.150 -1.987 C12 CCV 11 CCV C13 C13 C 0 1 N N N 49.850 34.536 1.620 -0.762 0.325 -3.388 C13 CCV 12 CCV C14 C14 C 0 1 N N N 49.699 33.484 -0.713 1.029 -0.761 -2.029 C14 CCV 13 CCV O3 O3 O 0 1 N N N 50.164 35.912 1.337 -0.752 -0.783 -4.288 O3 CCV 14 CCV O4 O4 O 0 1 N N N 48.835 33.013 -1.769 1.964 0.221 -2.477 O4 CCV 15 CCV H1 H1 H 0 1 N N N 46.268 33.397 -1.471 1.896 0.685 0.274 H1 CCV 16 CCV H2 H2 H 0 1 N N N 42.998 32.257 0.190 0.568 -0.646 3.815 H2 CCV 17 CCV H43 3H4 H 0 1 N N N 46.391 36.240 2.117 -3.261 -0.076 1.431 H43 CCV 18 CCV H42 2H4 H 0 1 N N N 44.594 36.417 1.897 -2.818 1.366 0.488 H42 CCV 19 CCV H41 1H4 H 0 1 N N N 45.162 35.344 3.114 -2.685 -0.251 -0.243 H41 CCV 20 CCV H112 2H11 H 0 0 N N N 47.823 35.279 -0.741 -1.353 1.530 -1.065 H112 CCV 21 CCV H111 1H11 H 0 0 N N N 47.699 35.679 0.924 0.396 1.743 -1.309 H111 CCV 22 CCV H12 H12 H 0 1 N N N 48.525 32.926 0.996 -1.085 -0.901 -1.647 H12 CCV 23 CCV H132 2H13 H 0 0 N N N 49.417 34.434 2.642 -1.761 0.761 -3.358 H132 CCV 24 CCV H131 1H13 H 0 0 N N N 50.782 33.939 1.751 -0.049 1.076 -3.728 H131 CCV 25 CCV H142 2H14 H 0 0 N N N 50.339 34.326 -1.065 1.308 -1.100 -1.031 H142 CCV 26 CCV H141 1H14 H 0 0 N N N 50.494 32.737 -0.483 1.036 -1.608 -2.715 H141 CCV 27 CCV H3 H3 H 0 1 N N N 50.732 36.315 1.982 -1.003 -0.440 -5.157 H3 CCV 28 CCV H4 H4 H 0 1 N N N 49.313 32.772 -2.553 2.818 -0.223 -2.564 H4 CCV 29 # # 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 CCV N1 C1 SING Y N 1 CCV N1 C5 SING Y N 2 CCV N1 H1 SING N N 3 CCV O1 C1 DOUB N N 4 CCV O2 C2 DOUB N N 5 CCV N2 C1 SING Y N 6 CCV N2 C2 SING Y N 7 CCV N2 H2 SING N N 8 CCV C2 C3 SING Y N 9 CCV C3 C4 SING N N 10 CCV C3 C5 DOUB Y N 11 CCV C4 H43 SING N N 12 CCV C4 H42 SING N N 13 CCV C4 H41 SING N N 14 CCV C5 C11 SING N N 15 CCV C11 C12 SING N N 16 CCV C11 H112 SING N N 17 CCV C11 H111 SING N N 18 CCV C12 C13 SING N N 19 CCV C12 C14 SING N N 20 CCV C12 H12 SING N N 21 CCV C13 O3 SING N N 22 CCV C13 H132 SING N N 23 CCV C13 H131 SING N N 24 CCV C14 O4 SING N N 25 CCV C14 H142 SING N N 26 CCV C14 H141 SING N N 27 CCV O3 H3 SING N N 28 CCV O4 H4 SING N N 29 # # 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 CCV SMILES ACDLabs 10.04 "O=C1NC(=C(C(=O)N1)C)CC(CO)CO" CCV SMILES_CANONICAL CACTVS 3.341 "CC1=C(CC(CO)CO)NC(=O)NC1=O" CCV SMILES CACTVS 3.341 "CC1=C(CC(CO)CO)NC(=O)NC1=O" CCV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(NC(=O)NC1=O)CC(CO)CO" CCV SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(NC(=O)NC1=O)CC(CO)CO" CCV InChI InChI 1.03 "InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)" CCV InChIKey InChI 1.03 CLCPDSJUXHDRGX-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 CCV "SYSTEMATIC NAME" ACDLabs 10.04 "6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4(1H,3H)-dione" CCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CCV "Create component" 2000-05-25 EBI CCV "Modify descriptor" 2011-06-04 RCSB CCV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CCV _pdbx_chem_comp_synonyms.name "6-(DIHYDROXY-ISOBUTYL)-THYMINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##