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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h13H 
SCT InChIKey         InChI                1.02b XRMLXZVSFIBRRJ-XYEXNYCNDX                                                                                                                  
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                                                                                                        
# 
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     
# 
