data_SCT # _chem_comp.id SCT _chem_comp.name "(SOUTH)-METHANOCARBA-THYMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-03 _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 252.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SCT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OF1 _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 SCT O16 O16 O 0 1 N N N 49.718 35.676 0.663 2.398 -5.006 2.039 O16 SCT 1 SCT O18 O18 O 0 1 N N N 50.415 32.686 -2.509 3.807 -1.697 0.533 O18 SCT 2 SCT O9 O9 O 0 1 N N N 45.400 32.082 -1.217 0.664 2.125 1.888 O9 SCT 3 SCT O7 O7 O 0 1 N N N 43.115 34.502 1.740 -2.399 1.703 5.297 O7 SCT 4 SCT N8 N8 N 0 1 N N N 46.561 33.558 0.013 0.199 -0.015 2.689 N8 SCT 5 SCT N5 N5 N 0 1 N N N 44.262 33.280 0.247 -0.866 1.902 3.587 N5 SCT 6 SCT C1 C1 C 0 1 N N R 50.302 33.428 -0.146 1.768 -2.912 1.078 C1 SCT 7 SCT C10 C10 C 0 1 N N S 50.033 33.764 -1.630 3.009 -2.164 1.618 C10 SCT 8 SCT C14 C14 C 0 1 N N N 48.505 34.058 -1.701 2.466 -0.951 2.391 C14 SCT 9 SCT C17 C17 C 0 1 N N S 47.842 33.148 -0.637 1.110 -0.675 1.805 C17 SCT 10 SCT C13 C13 C 0 1 N N S 49.001 32.707 0.364 0.681 -1.862 1.011 C13 SCT 11 SCT C12 C12 C 0 1 N N N 50.722 34.643 0.720 1.359 -4.045 2.016 C12 SCT 12 SCT C11 C11 C 0 1 N N N 45.421 32.954 -0.345 0.046 1.387 2.659 C11 SCT 13 SCT C15 C15 C 0 1 N N N 48.254 31.638 -0.401 0.885 -0.537 0.323 C15 SCT 14 SCT C6 C6 C 0 1 N N N 44.185 34.210 1.193 -1.614 1.184 4.508 C6 SCT 15 SCT C4 C4 C 0 1 N N N 45.442 34.918 1.598 -1.396 -0.287 4.478 C4 SCT 16 SCT C2 C2 C 0 1 N N N 46.574 34.518 0.954 -0.524 -0.783 3.591 C2 SCT 17 SCT C3 C3 C 0 1 N N N 45.424 35.998 2.663 -2.164 -1.131 5.444 C3 SCT 18 SCT H16 H16 H 0 1 N N N 48.818 35.264 0.686 2.956 -4.843 1.259 H16 SCT 19 SCT H18 H18 H 0 1 N N N 49.603 32.248 -2.867 4.317 -2.459 0.218 H18 SCT 20 SCT H1 H1 H 0 1 N N N 51.182 32.774 -0.053 1.952 -3.321 0.078 H1 SCT 21 SCT H10 H10 H 0 1 N N N 50.632 34.622 -1.968 3.654 -2.793 2.240 H10 SCT 22 SCT H141 1H14 H 0 0 N N N 48.309 35.116 -1.474 2.338 -1.202 3.449 H141 SCT 23 SCT H142 2H14 H 0 0 N N N 48.104 33.859 -2.706 3.115 -0.075 2.305 H142 SCT 24 SCT H13 H13 H 0 1 N N N 49.288 32.687 1.426 -0.327 -2.237 1.105 H13 SCT 25 SCT H121 1H12 H 0 0 N N N 51.675 35.043 0.344 0.443 -4.512 1.657 H121 SCT 26 SCT H122 2H12 H 0 0 N N N 50.834 34.314 1.763 1.205 -3.656 3.022 H122 SCT 27 SCT H151 1H15 H 0 0 N N N 47.569 30.964 0.134 1.736 -0.400 -0.330 H151 SCT 28 SCT H152 2H15 H 0 0 N N N 48.560 30.815 -1.063 0.000 0.003 0.005 H152 SCT 29 SCT H2 H2 H 0 1 N N N 47.497 34.980 1.204 -0.336 -1.851 3.544 H2 SCT 30 SCT H3C1 1H3C H 0 0 N N N 44.383 36.251 2.912 -1.891 -0.863 6.464 H3C1 SCT 31 SCT H3C2 2H3C H 0 0 N N N 45.938 35.633 3.564 -1.938 -2.183 5.274 H3C2 SCT 32 SCT H3C3 3H3C H 0 0 N N N 45.938 36.894 2.285 -3.233 -0.972 5.302 H3C3 SCT 33 SCT HN1 HN1 H 0 1 N N N 43.427 32.807 -0.033 -0.994 2.910 3.586 HN1 SCT 34 # 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 SCT O16 C12 SING N N 1 SCT O16 H16 SING N N 2 SCT O18 C10 SING N N 3 SCT O18 H18 SING N N 4 SCT O9 C11 DOUB N N 5 SCT O7 C6 DOUB N N 6 SCT N8 C17 SING N N 7 SCT N8 C11 SING N N 8 SCT N8 C2 SING N N 9 SCT N5 C11 SING N N 10 SCT N5 C6 SING N N 11 SCT C1 C10 SING N N 12 SCT C1 C13 SING N N 13 SCT C1 C12 SING N N 14 SCT C1 H1 SING N N 15 SCT C10 C14 SING N N 16 SCT C10 H10 SING N N 17 SCT C14 C17 SING N N 18 SCT C14 H141 SING N N 19 SCT C14 H142 SING N N 20 SCT C17 C13 SING N N 21 SCT C17 C15 SING N N 22 SCT C13 C15 SING N N 23 SCT C13 H13 SING N N 24 SCT C12 H121 SING N N 25 SCT C12 H122 SING N N 26 SCT C15 H151 SING N N 27 SCT C15 H152 SING N N 28 SCT C6 C4 SING N N 29 SCT C4 C2 DOUB N N 30 SCT C4 C3 SING N N 31 SCT C2 H2 SING N N 32 SCT C3 H3C1 SING N N 33 SCT C3 H3C2 SING N N 34 SCT C3 H3C3 SING N N 35 SCT HN1 N5 SING N N 36 # 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 SCT SMILES ACDLabs 10.04 "O=C1C(=CN(C(=O)N1)C32C(C(CO)C(O)C2)C3)C" SCT SMILES_CANONICAL CACTVS 3.341 "CC1=CN(C(=O)NC1=O)[C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3" SCT SMILES CACTVS 3.341 "CC1=CN(C(=O)NC1=O)[C]23C[CH](O)[CH](CO)[CH]2C3" SCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO" SCT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C23CC2C(C(C3)O)CO" SCT InChI InChI 1.03 "InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1" SCT InChIKey InChI 1.03 XRMLXZVSFIBRRJ-PEFMBERDSA-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 SCT "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione" SCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methyl-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 SCT "Create component" 2003-04-03 EBI SCT "Modify descriptor" 2011-06-04 RCSB #