data_YH1
# 
_chem_comp.id                                    YH1 
_chem_comp.name                                  "2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-03 
_chem_comp.pdbx_modified_date                    2014-03-28 
_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                        301.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YH1 
_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        4M5G 
_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 
YH1 N01 N01 N 0 1 N N N 54.751 6.342  32.009 4.688  1.522  -0.002 N01 YH1 1  
YH1 C02 C02 C 0 1 N N N 54.246 7.281  31.193 5.287  0.298  -0.001 C02 YH1 2  
YH1 N03 N03 N 0 1 N N N 54.662 8.537  31.177 4.590  -0.816 0.000  N03 YH1 3  
YH1 C04 C04 C 0 1 Y N N 55.653 8.865  32.045 3.252  -0.794 0.000  C04 YH1 4  
YH1 C05 C05 C 0 1 Y N N 56.209 7.935  32.899 2.579  0.431  -0.001 C05 YH1 5  
YH1 C06 C06 C 0 1 N N N 55.729 6.608  32.872 3.340  1.621  -0.002 C06 YH1 6  
YH1 O07 O07 O 0 1 N N N 56.225 5.640  33.692 2.794  2.712  0.003  O07 YH1 7  
YH1 N08 N08 N 0 1 N N N 53.209 6.913  30.315 6.659  0.227  -0.001 N08 YH1 8  
YH1 N09 N09 N 0 1 Y N N 56.284 10.044 32.265 2.282  -1.766 0.001  N09 YH1 9  
YH1 C10 C10 C 0 1 Y N N 57.185 9.833  33.224 1.067  -1.134 0.001  C10 YH1 10 
YH1 N11 N11 N 0 1 Y N N 57.169 8.564  33.648 1.247  0.163  -0.000 N11 YH1 11 
YH1 S12 S12 S 0 1 N N N 58.190 11.124 33.804 -0.498 -1.944 0.001  S12 YH1 12 
YH1 C13 C13 C 0 1 N N N 57.123 12.571 33.770 -1.596 -0.504 -0.000 C13 YH1 13 
YH1 C14 C14 C 0 1 N N N 55.739 12.596 34.381 -3.030 -0.967 -0.000 C14 YH1 14 
YH1 C15 C15 C 0 1 Y N N 54.913 13.855 34.427 -4.121 0.020  -0.001 C15 YH1 15 
YH1 O16 O16 O 0 1 N N N 55.255 11.573 34.846 -3.285 -2.152 -0.000 O16 YH1 16 
YH1 C17 C17 C 0 1 Y N N 53.556 13.785 34.730 -5.454 -0.405 -0.001 C17 YH1 17 
YH1 C18 C18 C 0 1 Y N N 52.776 14.936 34.780 -6.471 0.526  -0.001 C18 YH1 18 
YH1 C19 C19 C 0 1 Y N N 53.350 16.169 34.518 -6.176 1.879  -0.001 C19 YH1 19 
YH1 C20 C20 C 0 1 Y N N 54.700 16.252 34.213 -4.860 2.307  -0.001 C20 YH1 20 
YH1 C21 C21 C 0 1 Y N N 55.479 15.099 34.170 -3.832 1.388  0.005  C21 YH1 21 
YH1 H1  H1  H 0 1 N N N 54.381 5.414  31.967 5.231  2.326  0.002  H1  YH1 22 
YH1 H2  H2  H 0 1 N N N 52.808 7.594  29.702 7.187  1.041  -0.002 H2  YH1 23 
YH1 H3  H3  H 0 1 N N N 52.874 5.971  30.304 7.100  -0.637 -0.001 H3  YH1 24 
YH1 H4  H4  H 0 1 N N N 56.107 10.909 31.796 2.431  -2.724 0.002  H4  YH1 25 
YH1 H6  H6  H 0 1 N N N 57.687 13.374 34.268 -1.408 0.096  0.890  H6  YH1 26 
YH1 H7  H7  H 0 1 N N N 56.988 12.822 32.707 -1.407 0.096  -0.890 H7  YH1 27 
YH1 H8  H8  H 0 1 N N N 53.103 12.825 34.929 -5.685 -1.460 -0.002 H8  YH1 28 
YH1 H9  H9  H 0 1 N N N 51.726 14.868 35.022 -7.500 0.200  -0.001 H9  YH1 29 
YH1 H10 H10 H 0 1 N N N 52.747 17.064 34.551 -6.977 2.603  -0.002 H10 YH1 30 
YH1 H11 H11 H 0 1 N N N 55.148 17.213 34.008 -4.637 3.364  -0.002 H11 YH1 31 
YH1 H12 H12 H 0 1 N N N 56.531 15.171 33.935 -2.805 1.724  0.005  H12 YH1 32 
# 
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 
YH1 N08 C02 SING N N 1  
YH1 N03 C02 DOUB N N 2  
YH1 N03 C04 SING N N 3  
YH1 C02 N01 SING N N 4  
YH1 N01 C06 SING N N 5  
YH1 C04 N09 SING Y N 6  
YH1 C04 C05 DOUB Y N 7  
YH1 N09 C10 SING Y N 8  
YH1 C06 C05 SING N N 9  
YH1 C06 O07 DOUB N N 10 
YH1 C05 N11 SING Y N 11 
YH1 C10 N11 DOUB Y N 12 
YH1 C10 S12 SING N N 13 
YH1 C13 S12 SING N N 14 
YH1 C13 C14 SING N N 15 
YH1 C21 C20 DOUB Y N 16 
YH1 C21 C15 SING Y N 17 
YH1 C20 C19 SING Y N 18 
YH1 C14 C15 SING N N 19 
YH1 C14 O16 DOUB N N 20 
YH1 C15 C17 DOUB Y N 21 
YH1 C19 C18 DOUB Y N 22 
YH1 C17 C18 SING Y N 23 
YH1 N01 H1  SING N N 24 
YH1 N08 H2  SING N N 25 
YH1 N08 H3  SING N N 26 
YH1 N09 H4  SING N N 27 
YH1 C13 H6  SING N N 28 
YH1 C13 H7  SING N N 29 
YH1 C17 H8  SING N N 30 
YH1 C18 H9  SING N N 31 
YH1 C19 H10 SING N N 32 
YH1 C20 H11 SING N N 33 
YH1 C21 H12 SING N N 34 
# 
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 
YH1 SMILES           ACDLabs              12.01 "O=C(c1ccccc1)CSc3nc2c(N=C(N)NC2=O)n3"                                                                                 
YH1 InChI            InChI                1.03  "InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)" 
YH1 InChIKey         InChI                1.03  NKOHKWPHYBOMJX-UHFFFAOYSA-N                                                                                            
YH1 SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1"                                                                              
YH1 SMILES           CACTVS               3.385 "NC1=Nc2[nH]c(SCC(=O)c3ccccc3)nc2C(=O)N1"                                                                              
YH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)N"                                                                          
YH1 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CSc2[nH]c3c(n2)C(=O)NC(=N3)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 
YH1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-8-[(2-oxo-2-phenylethyl)sulfanyl]-1,9-dihydro-6H-purin-6-one" 
YH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-azanyl-8-phenacylsulfanyl-1,9-dihydropurin-6-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 
YH1 "Create component" 2013-09-03 RCSB 
YH1 "Initial release"  2014-04-02 RCSB 
# 
