data_1UA
# 
_chem_comp.id                                    1UA 
_chem_comp.name                                  "2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-05 
_chem_comp.pdbx_modified_date                    2014-12-05 
_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                        272.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UA 
_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        4L19 
_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 
1UA O17 O17 O 0 1 N N N 25.737 -15.106 -11.175 4.321  2.232  0.047  O17 1UA 1  
1UA C6  C6  C 0 1 N N N 24.860 -14.418 -12.035 3.466  1.363  0.011  C6  1UA 2  
1UA C5  C5  C 0 1 N N N 25.272 -14.000 -13.354 3.827  0.005  -0.054 C5  1UA 3  
1UA C4  C4  C 0 1 N N N 24.342 -13.322 -14.135 2.846  -0.941 -0.087 C4  1UA 4  
1UA C2  C2  C 0 1 N N N 24.950 -13.011 -15.381 3.463  -2.322 -0.156 C2  1UA 5  
1UA C3  C3  C 0 1 N N N 26.468 -14.119 -14.107 5.188  -0.652 -0.095 C3  1UA 6  
1UA C1  C1  C 0 1 N N N 26.256 -13.506 -15.351 4.932  -2.129 0.277  C1  1UA 7  
1UA N19 N19 N 0 1 N N N 23.613 -14.141 -11.623 2.156  1.687  0.038  N19 1UA 8  
1UA C7  C7  C 0 1 N N N 22.765 -13.490 -12.403 1.217  0.701  -0.002 C7  1UA 9  
1UA N18 N18 N 0 1 N N N 23.087 -13.083 -13.619 1.565  -0.569 -0.058 N18 1UA 10 
1UA S16 S16 S 0 1 N N N 21.137 -13.148 -11.783 -0.491 1.130  0.034  S16 1UA 11 
1UA C8  C8  C 0 1 N N N 20.585 -11.613 -12.493 -1.231 -0.520 -0.041 C8  1UA 12 
1UA C9  C9  C 0 1 Y N N 19.307 -11.069 -11.866 -2.733 -0.399 -0.021 C9  1UA 13 
1UA C11 C11 C 0 1 Y N N 18.074 -11.395 -12.411 -3.411 -0.397 1.184  C11 1UA 14 
1UA C13 C13 C 0 1 Y N N 16.906 -10.897 -11.854 -4.788 -0.285 1.202  C13 1UA 15 
1UA C14 C14 C 0 1 Y N N 16.967 -10.060 -10.746 -5.489 -0.175 0.015  C14 1UA 16 
1UA C15 C15 C 0 1 N N N 15.690 -9.517  -10.139 -6.991 -0.054 0.034  C15 1UA 17 
1UA C12 C12 C 0 1 Y N N 18.199 -9.726  -10.202 -4.811 -0.176 -1.190 C12 1UA 18 
1UA C10 C10 C 0 1 Y N N 19.368 -10.228 -10.763 -3.433 -0.283 -1.208 C10 1UA 19 
1UA H1  H1  H 0 1 N N N 24.966 -11.921 -15.529 2.952  -2.999 0.529  H1  1UA 20 
1UA H2  H2  H 0 1 N N N 26.715 -15.181 -14.251 5.612  -0.582 -1.097 H2  1UA 21 
1UA H3  H3  H 0 1 N N N 27.293 -13.619 -13.579 5.856  -0.188 0.631  H3  1UA 22 
1UA H4  H4  H 0 1 N N N 26.393 -14.243 -16.156 5.044  -2.284 1.350  H4  1UA 23 
1UA H5  H5  H 0 1 N N N 23.320 -14.431 -10.712 1.884  2.617  0.087  H5  1UA 24 
1UA H6  H6  H 0 1 N N N 20.404 -11.773 -13.566 -0.919 -1.017 -0.960 H6  1UA 25 
1UA H7  H7  H 0 1 N N N 21.381 -10.865 -12.363 -0.903 -1.105 0.818  H7  1UA 26 
1UA H8  H8  H 0 1 N N N 18.023 -12.041 -13.275 -2.864 -0.483 2.111  H8  1UA 27 
1UA H9  H9  H 0 1 N N N 15.949 -11.159 -12.281 -5.318 -0.285 2.143  H9  1UA 28 
1UA H10 H10 H 0 1 N N N 15.327 -10.210 -9.366  -7.269 0.999  0.085  H10 1UA 29 
1UA H11 H11 H 0 1 N N N 15.888 -8.534  -9.686  -7.403 -0.496 -0.873 H11 1UA 30 
1UA H12 H12 H 0 1 N N N 14.927 -9.412  -10.924 -7.386 -0.577 0.905  H12 1UA 31 
1UA H13 H13 H 0 1 N N N 18.250 -9.075  -9.342  -5.358 -0.090 -2.117 H13 1UA 32 
1UA H14 H14 H 0 1 N N N 20.326 -9.963  -10.340 -2.903 -0.280 -2.149 H14 1UA 33 
1UA H15 H15 H 0 1 N N N 24.389 -13.484 -16.200 3.416  -2.707 -1.175 H15 1UA 34 
1UA H16 H16 H 0 1 N N N 26.970 -12.680 -15.485 5.592  -2.791 -0.284 H16 1UA 35 
# 
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 
1UA C2  C1  SING N N 1  
1UA C2  C4  SING N N 2  
1UA C1  C3  SING N N 3  
1UA C4  N18 SING N N 4  
1UA C4  C5  DOUB N N 5  
1UA C3  C5  SING N N 6  
1UA N18 C7  DOUB N N 7  
1UA C5  C6  SING N N 8  
1UA C8  C9  SING N N 9  
1UA C8  S16 SING N N 10 
1UA C11 C9  SING Y N 11 
1UA C11 C13 DOUB Y N 12 
1UA C7  S16 SING N N 13 
1UA C7  N19 SING N N 14 
1UA C6  N19 SING N N 15 
1UA C6  O17 DOUB N N 16 
1UA C9  C10 DOUB Y N 17 
1UA C13 C14 SING Y N 18 
1UA C10 C12 SING Y N 19 
1UA C14 C12 DOUB Y N 20 
1UA C14 C15 SING N N 21 
1UA C2  H1  SING N N 22 
1UA C3  H2  SING N N 23 
1UA C3  H3  SING N N 24 
1UA C1  H4  SING N N 25 
1UA N19 H5  SING N N 26 
1UA C8  H6  SING N N 27 
1UA C8  H7  SING N N 28 
1UA C11 H8  SING N N 29 
1UA C13 H9  SING N N 30 
1UA C15 H10 SING N N 31 
1UA C15 H11 SING N N 32 
1UA C15 H12 SING N N 33 
1UA C12 H13 SING N N 34 
1UA C10 H14 SING N N 35 
1UA C2  H15 SING N N 36 
1UA C1  H16 SING N N 37 
# 
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 
1UA SMILES           ACDLabs              12.01 "O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3"                                                                           
1UA InChI            InChI                1.03  "InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)" 
1UA InChIKey         InChI                1.03  SEZPRMPVJMVCBV-UHFFFAOYSA-N                                                                                    
1UA SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1"                                                                           
1UA SMILES           CACTVS               3.385 "Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1"                                                                           
1UA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2"                                                                           
1UA SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2"                                                                           
# 
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 
1UA "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one"   
1UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1UA "Create component"   2013-06-05 RCSB 
1UA "Modify value order" 2013-07-22 RCSB 
1UA "Initial release"    2014-12-10 RCSB 
# 
