data_612
# 
_chem_comp.id                                    612 
_chem_comp.name                                  6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H26 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TNK-6123 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-26 
_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                        326.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     612 
_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        1C1C 
_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 
612 C1   C1   C 0 1 N N N -1.262 -32.674 26.375 -2.074 -0.795 -0.096 C1   612 1  
612 C2   C2   C 0 1 N N N -1.713 -32.267 27.770 -2.633 0.519  0.454  C2   612 2  
612 C3   C3   C 0 1 N N N -0.879 -31.128 28.295 -3.727 0.217  1.480  C3   612 3  
612 C4   C4   C 0 1 N N N 0.601  -31.498 28.297 -4.852 -0.574 0.808  C4   612 4  
612 C5   C5   C 0 1 N N N 1.050  -31.889 26.895 -4.292 -1.887 0.257  C5   612 5  
612 C6   C6   C 0 1 N N N 0.215  -33.043 26.385 -3.198 -1.585 -0.768 C6   612 6  
612 S    S    S 0 1 N N N -2.233 -34.169 25.970 -0.779 -0.437 -1.310 S    612 7  
612 C7   C7   C 0 1 N N N -2.282 -34.353 24.120 0.449  0.254  -0.252 C7   612 8  
612 C12  C12  C 0 1 N N N -1.472 -35.273 23.469 0.704  1.598  -0.276 C12  612 9  
612 CF   CF   C 0 1 N N N -0.703 -36.408 24.171 -0.060 2.505  -1.206 CF   612 10 
612 CH   CH   C 0 1 N N N -1.546 -37.269 25.082 -0.811 3.558  -0.389 CH   612 11 
612 CI   CI   C 0 1 N N N 0.594  -35.979 24.767 0.915  3.198  -2.158 CI   612 12 
612 C11  C11  C 0 1 N N N -1.473 -35.330 22.017 1.687  2.121  0.578  C11  612 13 
612 O11  O11  O 0 1 N N N -0.750 -36.073 21.366 1.931  3.315  0.574  O11  612 14 
612 N8   N8   N 0 1 N N N -3.122 -33.491 23.390 1.156  -0.552 0.610  N8   612 15 
612 C9   C9   C 0 1 N N N -3.173 -33.519 21.982 2.094  -0.024 1.418  C9   612 16 
612 O9   O9   O 0 1 N N N -3.916 -32.788 21.330 2.710  -0.751 2.174  O9   612 17 
612 N10  N10  N 0 1 N N N -2.332 -34.437 21.371 2.360  1.294  1.403  N10  612 18 
612 CA   CA   C 0 1 N N N -4.043 -32.534 24.054 0.888  -1.991 0.647  CA   612 19 
612 OB   OB   O 0 1 N N N -5.078 -33.204 24.765 1.495  -2.619 -0.483 OB   612 20 
612 CC   CC   C 0 1 N N N -6.320 -33.159 24.056 2.904  -2.818 -0.351 CC   612 21 
612 CD   CD   C 0 1 N N N -7.436 -33.735 24.892 3.423  -3.608 -1.554 CD   612 22 
612 H1   H1   H 0 1 N N N -1.409 -31.858 25.652 -1.654 -1.382 0.720  H1   612 23 
612 H2   H2   H 0 1 N N N -2.765 -31.950 27.727 -1.832 1.082  0.933  H2   612 24 
612 H2A  H2A  H 0 1 N N N -1.595 -33.129 28.443 -3.052 1.106  -0.362 H2A  612 25 
612 H3   H3   H 0 1 N N N -1.028 -30.248 27.652 -3.308 -0.370 2.297  H3   612 26 
612 H3A  H3A  H 0 1 N N N -1.190 -30.908 29.327 -4.125 1.153  1.872  H3A  612 27 
612 H4   H4   H 0 1 N N N 1.190  -30.633 28.637 -5.631 -0.789 1.539  H4   612 28 
612 H4A  H4A  H 0 1 N N N 0.756  -32.351 28.974 -5.271 0.013  -0.009 H4A  612 29 
612 H5   H5   H 0 1 N N N 0.929  -31.028 26.222 -3.873 -2.475 1.074  H5   612 30 
612 H5A  H5A  H 0 1 N N N 2.106  -32.195 26.927 -5.093 -2.451 -0.221 H5A  612 31 
612 H6   H6   H 0 1 N N N 0.364  -33.913 27.042 -3.617 -0.998 -1.585 H6   612 32 
612 H6A  H6A  H 0 1 N N N 0.528  -33.281 25.358 -2.800 -2.521 -1.161 H6A  612 33 
612 HF   HF   H 0 1 N N N -0.423 -37.088 23.353 -0.774 1.916  -1.782 HF   612 34 
612 HH   HH   H 0 1 N N N -1.751 -38.232 24.591 -1.364 4.213  -1.061 HH   612 35 
612 HHA  HHA  H 0 1 N N N -1.005 -37.445 26.024 -1.506 3.063  0.290  HHA  612 36 
612 HHB  HHB  H 0 1 N N N -2.496 -36.757 25.295 -0.098 4.147  0.188  HHB  612 37 
612 HI   HI   H 0 1 N N N 1.346  -35.873 23.972 1.450  2.448  -2.741 HI   612 38 
612 HIA  HIA  H 0 1 N N N 0.461  -35.013 25.277 0.362  3.854  -2.831 HIA  612 39 
612 HIB  HIB  H 0 1 N N N 0.931  -36.734 25.493 1.629  3.788  -1.582 HIB  612 40 
612 HN10 HN10 H 0 0 N N N -2.341 -34.462 20.371 3.040  1.654  1.993  HN10 612 41 
612 HA   HA   H 0 1 N N N -3.466 -31.923 24.764 1.301  -2.414 1.563  HA   612 42 
612 HAA  HAA  H 0 1 N N N -4.509 -31.910 23.277 -0.189 -2.161 0.622  HAA  612 43 
612 HC   HC   H 0 1 N N N -6.557 -32.112 23.814 3.405  -1.850 -0.308 HC   612 44 
612 HCA  HCA  H 0 1 N N N -6.224 -33.755 23.137 3.108  -3.373 0.564  HCA  612 45 
612 HD   HD   H 0 1 N N N -7.086 -33.875 25.925 3.219  -3.052 -2.469 HD   612 46 
612 HDA  HDA  H 0 1 N N N -8.292 -33.045 24.886 4.498  -3.759 -1.452 HDA  612 47 
612 HDB  HDB  H 0 1 N N N -7.743 -34.705 24.474 2.922  -4.575 -1.596 HDB  612 48 
# 
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 
612 S   C1   SING N N 1  
612 C1  C6   SING N N 2  
612 C1  C2   SING N N 3  
612 C1  H1   SING N N 4  
612 C2  C3   SING N N 5  
612 C2  H2   SING N N 6  
612 C2  H2A  SING N N 7  
612 C3  C4   SING N N 8  
612 C3  H3   SING N N 9  
612 C3  H3A  SING N N 10 
612 C5  C4   SING N N 11 
612 C4  H4   SING N N 12 
612 C4  H4A  SING N N 13 
612 C6  C5   SING N N 14 
612 C5  H5   SING N N 15 
612 C5  H5A  SING N N 16 
612 C6  H6   SING N N 17 
612 C6  H6A  SING N N 18 
612 C7  S    SING N N 19 
612 N8  C7   SING N N 20 
612 C12 C7   DOUB N N 21 
612 C11 C12  SING N N 22 
612 C12 CF   SING N N 23 
612 CF  CI   SING N N 24 
612 CF  CH   SING N N 25 
612 CF  HF   SING N N 26 
612 CH  HH   SING N N 27 
612 CH  HHA  SING N N 28 
612 CH  HHB  SING N N 29 
612 CI  HI   SING N N 30 
612 CI  HIA  SING N N 31 
612 CI  HIB  SING N N 32 
612 O11 C11  DOUB N N 33 
612 N10 C11  SING N N 34 
612 C9  N8   SING N N 35 
612 N8  CA   SING N N 36 
612 O9  C9   DOUB N N 37 
612 N10 C9   SING N N 38 
612 N10 HN10 SING N N 39 
612 CA  OB   SING N N 40 
612 CA  HA   SING N N 41 
612 CA  HAA  SING N N 42 
612 CC  OB   SING N N 43 
612 CC  CD   SING N N 44 
612 CC  HC   SING N N 45 
612 CC  HCA  SING N N 46 
612 CD  HD   SING N N 47 
612 CD  HDA  SING N N 48 
612 CD  HDB  SING N N 49 
# 
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 
612 SMILES           ACDLabs              10.04 O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C                                                                                      
612 InChI            InChI                1.02b InChI=1/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)/f/h17H 
612 InChIKey         InChI                1.02b JKXLRLDPSLZEDD-HCKMINDGCH                                                                                                    
612 SMILES_CANONICAL CACTVS               3.341 CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C                                                                                        
612 SMILES           CACTVS               3.341 CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C                                                                                        
612 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2                                                                                        
612 SMILES           "OpenEye OEToolkits" 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2                                                                                        
# 
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 
612 "SYSTEMATIC NAME" ACDLabs              10.04 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione 
612 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione             
# 
