data_MOY
# 
_chem_comp.id                                    MOY 
_chem_comp.name                                  "[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        338.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MOY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2IEH 
_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 
MOY S   S   S 0 1 N N N 14.660 14.666 109.556 -3.141 -2.337 -5.206 S   MOY 1  
MOY O3  O3  O 0 1 N N N 21.202 13.711 109.217 0.168  1.367  -0.636 O3  MOY 2  
MOY O4  O4  O 0 1 N N N 16.615 12.064 114.370 -4.416 3.203  -2.569 O4  MOY 3  
MOY N1  N1  N 0 1 N N N 17.078 13.510 109.523 -2.451 -1.637 -2.783 N1  MOY 4  
MOY N2  N2  N 0 1 N N N 17.026 15.830 109.977 -1.032 -0.706 -4.442 N2  MOY 5  
MOY C1  C1  C 0 1 N N N 16.304 14.703 109.698 -2.155 -1.501 -4.122 C1  MOY 6  
MOY C2  C2  C 0 1 N N N 18.376 16.007 109.477 -0.170 -0.211 -3.434 C2  MOY 7  
MOY C3  C3  C 0 1 N N N 19.132 14.824 109.308 -0.543 -0.287 -2.138 C3  MOY 8  
MOY C4  C4  C 0 1 N N R 18.521 13.569 110.008 -1.857 -0.870 -1.704 C4  MOY 9  
MOY C5  C5  C 0 1 N N N 16.384 16.909 110.774 -0.684 -0.436 -5.849 C5  MOY 10 
MOY C6  C6  C 0 1 N N N 18.765 17.439 109.178 1.157  0.365  -3.880 C6  MOY 11 
MOY C17 C17 C 0 1 N N N 20.521 14.617 108.745 0.296  0.215  -1.033 C17 MOY 12 
MOY C18 C18 C 0 1 Y N N 21.049 15.447 107.596 1.272  -0.704 -0.402 C18 MOY 13 
MOY C19 C19 C 0 1 Y N N 22.435 15.757 107.553 1.368  -2.002 -0.866 C19 MOY 14 
MOY C20 C20 C 0 1 Y N N 22.946 16.551 106.475 2.287  -2.867 -0.273 C20 MOY 15 
MOY C21 C21 C 0 1 Y N N 22.060 17.021 105.445 3.092  -2.418 0.774  C21 MOY 16 
MOY C22 C22 C 0 1 Y N N 20.717 16.708 105.503 2.979  -1.103 1.227  C22 MOY 17 
MOY C23 C23 C 0 1 Y N N 20.194 15.926 106.554 2.060  -0.238 0.633  C23 MOY 18 
MOY C24 C24 C 0 1 Y N N 18.563 13.627 111.597 -2.815 0.189  -1.259 C24 MOY 19 
MOY C25 C25 C 0 1 Y N N 17.595 12.831 112.297 -3.172 1.213  -2.133 C25 MOY 20 
MOY C26 C26 C 0 1 Y N N 17.556 12.831 113.722 -4.066 2.200  -1.718 C26 MOY 21 
MOY C27 C27 C 0 1 Y N N 18.472 13.618 114.465 -4.601 2.160  -0.430 C27 MOY 22 
MOY C28 C28 C 0 1 Y N N 19.421 14.394 113.794 -4.241 1.133  0.443  C28 MOY 23 
MOY C29 C29 C 0 1 Y N N 19.477 14.409 112.371 -3.347 0.146  0.028  C29 MOY 24 
MOY HO4 HO4 H 0 1 N N N 16.906 11.887 115.257 -4.904 3.893  -2.093 HO4 MOY 25 
MOY HN1 HN1 H 0 1 N N N 16.693 12.686 109.107 -3.229 -2.244 -2.544 HN1 MOY 26 
MOY H4  H4  H 0 1 N N N 19.110 12.677 109.749 -1.711 -1.574 -0.878 H4  MOY 27 
MOY H51 1H5 H 0 1 N N N 16.225 16.559 111.805 0.134  0.288  -5.902 H51 MOY 28 
MOY H52 2H5 H 0 1 N N N 17.036 17.795 110.784 -1.548 -0.030 -6.381 H52 MOY 29 
MOY H53 3H5 H 0 1 N N N 15.416 17.171 110.323 -0.369 -1.359 -6.344 H53 MOY 30 
MOY H61 1H6 H 0 1 N N N 18.859 17.998 110.120 1.931  0.020  -3.206 H61 MOY 31 
MOY H62 2H6 H 0 1 N N N 19.727 17.454 108.645 1.094  1.446  -3.858 H62 MOY 32 
MOY H63 3H6 H 0 1 N N N 17.991 17.906 108.551 1.361  0.030  -4.890 H63 MOY 33 
MOY H19 H19 H 0 1 N N N 23.098 15.397 108.326 0.745  -2.362 -1.681 H19 MOY 34 
MOY H20 H20 H 0 1 N N N 23.997 16.796 106.436 2.374  -3.890 -0.625 H20 MOY 35 
MOY H21 H21 H 0 1 N N N 22.444 17.616 104.630 3.808  -3.092 1.236  H21 MOY 36 
MOY H22 H22 H 0 1 N N N 20.055 17.068 104.730 3.606  -0.753 2.041  H22 MOY 37 
MOY H23 H23 H 0 1 N N N 19.141 15.687 106.572 1.980  0.784  0.994  H23 MOY 38 
MOY H25 H25 H 0 1 N N N 16.892 12.229 111.741 -2.757 1.246  -3.138 H25 MOY 39 
MOY H27 H27 H 0 1 N N N 18.436 13.618 115.544 -5.296 2.927  -0.101 H27 MOY 40 
MOY H28 H28 H 0 1 N N N 20.121 14.990 114.362 -4.657 1.102  1.446  H28 MOY 41 
MOY H29 H29 H 0 1 N N N 20.217 15.017 111.871 -3.072 -0.650 0.714  H29 MOY 42 
# 
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 
MOY S   C1  DOUB N N 1  
MOY O3  C17 DOUB N N 2  
MOY O4  C26 SING N N 3  
MOY O4  HO4 SING N N 4  
MOY N1  C1  SING N N 5  
MOY N1  C4  SING N N 6  
MOY N1  HN1 SING N N 7  
MOY N2  C2  SING N N 8  
MOY N2  C1  SING N N 9  
MOY N2  C5  SING N N 10 
MOY C2  C6  SING N N 11 
MOY C2  C3  DOUB N N 12 
MOY C3  C17 SING N N 13 
MOY C3  C4  SING N N 14 
MOY C4  C24 SING N N 15 
MOY C4  H4  SING N N 16 
MOY C5  H51 SING N N 17 
MOY C5  H52 SING N N 18 
MOY C5  H53 SING N N 19 
MOY C6  H61 SING N N 20 
MOY C6  H62 SING N N 21 
MOY C6  H63 SING N N 22 
MOY C17 C18 SING N N 23 
MOY C18 C23 DOUB Y N 24 
MOY C18 C19 SING Y N 25 
MOY C19 C20 DOUB Y N 26 
MOY C19 H19 SING N N 27 
MOY C20 C21 SING Y N 28 
MOY C20 H20 SING N N 29 
MOY C21 C22 DOUB Y N 30 
MOY C21 H21 SING N N 31 
MOY C22 C23 SING Y N 32 
MOY C22 H22 SING N N 33 
MOY C23 H23 SING N N 34 
MOY C24 C25 DOUB Y N 35 
MOY C24 C29 SING Y N 36 
MOY C25 C26 SING Y N 37 
MOY C25 H25 SING N N 38 
MOY C26 C27 DOUB Y N 39 
MOY C27 C28 SING Y N 40 
MOY C27 H27 SING N N 41 
MOY C28 C29 DOUB Y N 42 
MOY C28 H28 SING N N 43 
MOY C29 H29 SING N N 44 
# 
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 
MOY SMILES           ACDLabs              10.04 "S=C2NC(c1cccc(O)c1)C(=C(N2C)C)C(=O)c3ccccc3"                                                                                           
MOY SMILES_CANONICAL CACTVS               3.341 "CN1C(=C([C@H](NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C"                                                                                       
MOY SMILES           CACTVS               3.341 "CN1C(=C([CH](NC1=S)c2cccc(O)c2)C(=O)c3ccccc3)C"                                                                                        
MOY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C([C@H](NC(=S)N1C)c2cccc(c2)O)C(=O)c3ccccc3"                                                                                       
MOY SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(=O)c3ccccc3"                                                                                           
MOY InChI            InChI                1.03  "InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1" 
MOY InChIKey         InChI                1.03  JGBBILLMZPWNFU-QGZVFWFLSA-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 
MOY "SYSTEMATIC NAME" ACDLabs              10.04 "[(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone" 
MOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-sulfanylidene-3,4-dihydropyrimidin-5-yl]-phenyl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MOY "Create component"  2006-09-22 RCSB 
MOY "Modify descriptor" 2011-06-04 RCSB 
# 
