data_NCV # _chem_comp.id NCV _chem_comp.name "N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione; N-methyl-DHBT" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-29 _chem_comp.pdbx_modified_date 2020-05-27 _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 228.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NCV _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 3F0T _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 NCV N1 N1 N 0 1 N N N 45.914 83.844 54.581 -1.037 1.227 -0.232 N1 NCV 1 NCV C6 C6 C 0 1 N N N 47.018 84.163 55.499 -0.328 2.499 -0.390 C6 NCV 2 NCV C5 C5 C 0 1 N N N 46.109 82.774 53.601 -0.446 0.065 -0.650 C5 NCV 3 NCV C11 C11 C 0 1 N N N 47.503 82.120 53.693 0.924 0.095 -1.276 C11 NCV 4 NCV C12 C12 C 0 1 N N N 48.649 82.313 52.662 1.983 0.224 -0.178 C12 NCV 5 NCV C14 C14 C 0 1 N N N 49.879 82.817 53.442 1.972 -1.035 0.691 C14 NCV 6 NCV O4 O4 O 0 1 N N N 49.606 84.076 54.079 2.876 -0.867 1.785 O4 NCV 7 NCV C13 C13 C 0 1 N N N 48.992 80.967 51.983 3.363 0.390 -0.817 C13 NCV 8 NCV O3 O3 O 0 1 N N N 49.979 80.273 52.766 4.335 0.626 0.203 O3 NCV 9 NCV C3 C3 C 0 1 N N N 45.013 82.586 52.803 -1.098 -1.108 -0.500 C3 NCV 10 NCV C4 C4 C 0 1 N N N 44.947 81.546 51.700 -0.463 -2.397 -0.954 C4 NCV 11 NCV C2 C2 C 0 1 N N N 43.791 83.475 53.051 -2.384 -1.110 0.091 C2 NCV 12 NCV O2 O2 O 0 1 N N N 42.827 83.285 52.340 -2.991 -2.156 0.237 O2 NCV 13 NCV N2 N2 N 0 1 N N N 43.720 84.432 53.988 -2.932 0.056 0.490 N2 NCV 14 NCV C1 C1 C 0 1 N N N 44.747 84.634 54.752 -2.260 1.211 0.327 C1 NCV 15 NCV O1 O1 O 0 1 N N N 44.732 85.488 55.622 -2.764 2.254 0.697 O1 NCV 16 NCV H6 H6 H 0 1 N N N 47.957 84.243 54.931 -0.982 3.319 -0.094 H6 NCV 17 NCV H6A H6A H 0 1 N N N 46.812 85.119 56.002 0.562 2.499 0.239 H6A NCV 18 NCV H6B H6B H 0 1 N N N 47.111 83.366 56.251 -0.036 2.626 -1.433 H6B NCV 19 NCV H11 H11 H 0 1 N N N 47.920 82.489 54.642 1.090 -0.826 -1.834 H11 NCV 20 NCV H11A H11A H 0 0 N N N 47.249 81.063 53.526 0.997 0.947 -1.952 H11A NCV 21 NCV H12 H12 H 0 1 N N N 48.347 83.027 51.881 1.762 1.094 0.440 H12 NCV 22 NCV H14 H14 H 0 1 N N N 50.142 82.077 54.212 0.965 -1.204 1.074 H14 NCV 23 NCV H14A H14A H 0 0 N N N 50.710 82.955 52.735 2.280 -1.893 0.092 H14A NCV 24 NCV HO4 HO4 H 0 1 N N N 49.546 83.950 55.019 2.920 -1.629 2.379 HO4 NCV 25 NCV H13 H13 H 0 1 N N N 48.083 80.351 51.909 3.622 -0.517 -1.363 H13 NCV 26 NCV H13A H13A H 0 0 N N N 49.390 81.156 50.975 3.345 1.236 -1.505 H13A NCV 27 NCV HO3 HO3 H 0 1 N N N 50.753 80.120 52.237 5.235 0.742 -0.131 HO3 NCV 28 NCV H4 H4 H 0 1 N N N 44.931 82.049 50.722 0.192 -2.776 -0.169 H4 NCV 29 NCV H4A H4A H 0 1 N N N 45.828 80.891 51.761 -1.241 -3.131 -1.163 H4A NCV 30 NCV H4B H4B H 0 1 N N N 44.034 80.945 51.818 0.119 -2.217 -1.858 H4B NCV 31 NCV HN2 HN2 H 0 1 N N N 42.890 84.979 54.095 -3.813 0.062 0.895 HN2 NCV 32 # 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 NCV C5 N1 SING N N 1 NCV N1 C1 SING N N 2 NCV N1 C6 SING N N 3 NCV C6 H6 SING N N 4 NCV C6 H6A SING N N 5 NCV C6 H6B SING N N 6 NCV C3 C5 DOUB N N 7 NCV C5 C11 SING N N 8 NCV C12 C11 SING N N 9 NCV C11 H11 SING N N 10 NCV C11 H11A SING N N 11 NCV C13 C12 SING N N 12 NCV C12 C14 SING N N 13 NCV C12 H12 SING N N 14 NCV C14 O4 SING N N 15 NCV C14 H14 SING N N 16 NCV C14 H14A SING N N 17 NCV O4 HO4 SING N N 18 NCV C13 O3 SING N N 19 NCV C13 H13 SING N N 20 NCV C13 H13A SING N N 21 NCV O3 HO3 SING N N 22 NCV C4 C3 SING N N 23 NCV C3 C2 SING N N 24 NCV C4 H4 SING N N 25 NCV C4 H4A SING N N 26 NCV C4 H4B SING N N 27 NCV O2 C2 DOUB N N 28 NCV C2 N2 SING N N 29 NCV N2 C1 SING N N 30 NCV N2 HN2 SING N N 31 NCV C1 O1 DOUB 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 NCV SMILES ACDLabs 10.04 "O=C1C(=C(N(C(=O)N1)C)CC(CO)CO)C" NCV SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)NC(=O)C(=C1CC(CO)CO)C" NCV SMILES CACTVS 3.341 "CN1C(=O)NC(=O)C(=C1CC(CO)CO)C" NCV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C(N(C(=O)NC1=O)C)CC(CO)CO" NCV SMILES "OpenEye OEToolkits" 1.5.0 "CC1=C(N(C(=O)NC1=O)C)CC(CO)CO" NCV InChI InChI 1.03 "InChI=1S/C10H16N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h7,13-14H,3-5H2,1-2H3,(H,11,15,16)" NCV InChIKey InChI 1.03 FMPCUJIPAJPVKR-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 NCV "SYSTEMATIC NAME" ACDLabs 10.04 "6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" NCV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethyl-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 NCV "Create component" 2008-10-29 RCSB NCV "Modify descriptor" 2011-06-04 RCSB NCV "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 NCV "6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione" ? ? 2 NCV N-methyl-DHBT ? ? #