data_7PS
# 
_chem_comp.id                                    7PS 
_chem_comp.name                                  "2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-28 
_chem_comp.pdbx_modified_date                    2017-12-01 
_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                        254.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7PS 
_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        5U11 
_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 
7PS C1  C1  C 0 1 Y N N 9.511  0.578  24.448 1.686  0.447  -0.001 C1  7PS 1  
7PS C2  C2  C 0 1 Y N N 9.828  0.163  25.724 2.116  -0.883 -0.001 C2  7PS 2  
7PS C3  C3  C 0 1 N N N 10.304 1.491  23.795 2.658  1.473  -0.001 C3  7PS 3  
7PS C4  C4  C 0 1 N N N 11.633 1.497  25.687 4.321  -0.194 0.000  C4  7PS 4  
7PS C5  C5  C 0 1 Y N N 8.058  -0.879 25.202 -0.094 -0.804 -0.000 C5  7PS 5  
7PS C6  C6  C 0 1 N N N 6.246  -2.803 22.603 -4.086 0.134  -0.000 C6  7PS 6  
7PS C7  C7  C 0 1 N N N 5.063  -3.824 20.650 -6.350 1.033  -0.000 C7  7PS 7  
7PS C8  C8  C 0 1 N N N 5.793  -1.794 23.656 -2.590 0.317  -0.000 C8  7PS 8  
7PS N9  N1  N 0 1 N N N 10.905 0.609  26.383 3.426  -1.157 -0.000 N9  7PS 9  
7PS N10 N2  N 0 1 Y N N 8.914  -0.739 26.191 0.980  -1.654 -0.001 N10 7PS 10 
7PS N11 N3  N 0 1 N N N 11.381 1.947  24.442 3.963  1.121  -0.001 N11 7PS 11 
7PS N12 N4  N 0 1 Y N N 8.374  -0.097 24.127 0.327  0.436  0.005  N12 7PS 12 
7PS N13 N5  N 0 1 N N N 12.754 2.004  26.332 5.654  -0.523 0.001  N13 7PS 13 
7PS N14 N6  N 0 1 N N N 5.430  -2.700 21.478 -4.896 1.211  -0.000 N14 7PS 14 
7PS O15 O1  O 0 1 N N N 7.188  -3.589 22.716 -4.560 -0.982 -0.000 O15 7PS 15 
7PS O16 O2  O 0 1 N N N 10.038 1.941  22.524 2.328  2.647  -0.001 O16 7PS 16 
7PS S17 S1  S 0 1 N N N 6.666  -1.934 25.241 -1.784 -1.303 -0.000 S17 7PS 17 
7PS H1  H1  H 0 1 N N N 4.416  -3.480 19.830 -6.649 0.479  -0.890 H1  7PS 18 
7PS H2  H2  H 0 1 N N N 5.971  -4.284 20.232 -6.649 0.479  0.890  H2  7PS 19 
7PS H3  H3  H 0 1 N N N 4.523  -4.565 21.257 -6.836 2.009  0.000  H3  7PS 20 
7PS H4  H4  H 0 1 N N N 5.959  -0.782 23.258 -2.292 0.872  -0.890 H4  7PS 21 
7PS H5  H5  H 0 1 N N N 4.719  -1.944 23.839 -2.292 0.872  0.890  H5  7PS 22 
7PS H6  H6  H 0 1 N N N 8.899  -1.191 27.083 0.945  -2.623 -0.001 H6  7PS 23 
7PS H7  H7  H 0 1 N N N 11.990 2.612  24.009 4.648  1.808  -0.001 H7  7PS 24 
7PS H9  H9  H 0 1 N N N 12.976 1.703  27.260 5.924  -1.455 0.001  H9  7PS 25 
7PS H10 H10 H 0 1 N N N 13.339 2.670  25.869 6.326  0.176  0.001  H10 7PS 26 
7PS H11 H11 H 0 1 N N N 5.079  -1.797 21.230 -4.517 2.104  -0.000 H11 7PS 27 
# 
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 
7PS C7  N14 SING N N 1  
7PS N14 C6  SING N N 2  
7PS O16 C3  DOUB N N 3  
7PS C6  O15 DOUB N N 4  
7PS C6  C8  SING N N 5  
7PS C8  S17 SING N N 6  
7PS C3  N11 SING N N 7  
7PS C3  C1  SING N N 8  
7PS N12 C1  SING Y N 9  
7PS N12 C5  DOUB Y N 10 
7PS N11 C4  SING N N 11 
7PS C1  C2  DOUB Y N 12 
7PS C5  S17 SING N N 13 
7PS C5  N10 SING Y N 14 
7PS C4  N13 SING N N 15 
7PS C4  N9  DOUB N N 16 
7PS C2  N10 SING Y N 17 
7PS C2  N9  SING N N 18 
7PS C7  H1  SING N N 19 
7PS C7  H2  SING N N 20 
7PS C7  H3  SING N N 21 
7PS C8  H4  SING N N 22 
7PS C8  H5  SING N N 23 
7PS N10 H6  SING N N 24 
7PS N11 H7  SING N N 25 
7PS N13 H9  SING N N 26 
7PS N13 H10 SING N N 27 
7PS N14 H11 SING N N 28 
# 
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 
7PS SMILES           ACDLabs              12.01 "c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O"                                                                           
7PS InChI            InChI                1.03  "InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)" 
7PS InChIKey         InChI                1.03  MKEVUZQIEYSSFO-UHFFFAOYSA-N                                                                                  
7PS SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1"                                                                          
7PS SMILES           CACTVS               3.385 "CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1"                                                                          
7PS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N"                                                                        
7PS SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)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 
7PS "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide"             
7PS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]-~{N}-methyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7PS "Create component" 2016-11-28 RCSB 
7PS "Initial release"  2017-12-06 RCSB 
# 
