data_5RV
# 
_chem_comp.id                                    5RV 
_chem_comp.name                                  "2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N6 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-18 
_chem_comp.pdbx_modified_date                    2016-04-29 
_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                        298.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5RV 
_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        5ETL 
_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 
5RV C1  C1  C 0 1 N N N -9.030 9.389  -19.324 -3.438 -1.414 -1.455 C1  5RV 1  
5RV C2  C2  C 0 1 Y N N -7.577 6.100  -18.738 -6.068 0.310  0.516  C2  5RV 2  
5RV C3  C3  C 0 1 Y N N -6.229 6.396  -18.776 -5.306 0.924  1.494  C3  5RV 3  
5RV C4  C4  C 0 1 Y N N -8.486 7.115  -18.923 -5.462 -0.460 -0.454 C4  5RV 4  
5RV C5  C5  C 0 1 Y N N -5.786 7.687  -18.998 -3.930 0.774  1.503  C5  5RV 5  
5RV C6  C6  C 0 1 Y N N -8.035 8.404  -19.143 -4.074 -0.616 -0.451 C6  5RV 6  
5RV C7  C7  C 0 1 Y N N -6.680 8.727  -19.197 -3.310 0.011  0.535  C7  5RV 7  
5RV C8  C8  C 0 1 Y N N -3.872 8.296  -22.866 2.461  -0.284 0.346  C8  5RV 8  
5RV C9  C9  C 0 1 Y N N -5.147 7.859  -23.142 2.842  0.788  -0.449 C9  5RV 9  
5RV C10 C10 C 0 1 N N N -2.792 7.599  -23.345 3.510  -1.151 0.887  C10 5RV 10 
5RV C11 C11 C 0 1 N N N -4.262 6.140  -24.314 5.109  0.162  -0.157 C11 5RV 11 
5RV C12 C12 C 0 1 Y N N -5.380 9.594  -21.984 0.645  0.743  -0.264 C12 5RV 12 
5RV C13 C13 C 0 1 N N N -6.129 10.138 -19.427 -1.812 -0.150 0.546  C13 5RV 13 
5RV N14 N1  N 0 1 N N N -9.849 10.187 -19.533 -2.932 -2.048 -2.251 N14 5RV 14 
5RV N15 N2  N 0 1 N N N -5.375 6.761  -23.882 4.177  0.994  -0.688 N15 5RV 15 
5RV N16 N3  N 0 1 Y N N -6.093 8.675  -22.591 1.693  1.423  -0.823 N16 5RV 16 
5RV N17 N4  N 0 1 N N N -2.996 6.502  -24.080 4.790  -0.868 0.597  N17 5RV 17 
5RV N18 N5  N 0 1 Y N N -4.033 9.422  -22.109 1.106  -0.270 0.429  N18 5RV 18 
5RV N19 N6  N 0 1 N N N -4.407 4.990  -25.090 6.433  0.401  -0.419 N19 5RV 19 
5RV O20 O1  O 0 1 N N N -1.502 7.973  -23.110 3.227  -2.111 1.587  O20 5RV 20 
5RV S21 S1  S 0 1 N N N -6.010 10.922 -21.093 -1.056 1.162  -0.445 S21 5RV 21 
5RV H1  H1  H 0 1 N N N -7.912 5.088  -18.566 -7.142 0.431  0.515  H1  5RV 22 
5RV H2  H2  H 0 1 N N N -5.508 5.605  -18.630 -5.786 1.523  2.253  H2  5RV 23 
5RV H3  H3  H 0 1 N N N -9.545 6.907  -18.897 -6.059 -0.943 -1.214 H3  5RV 24 
5RV H4  H4  H 0 1 N N N -4.725 7.888  -19.017 -3.341 1.256  2.269  H4  5RV 25 
5RV H5  H5  H 0 1 N N N -5.106 10.131 -19.023 -1.447 -0.087 1.571  H5  5RV 26 
5RV H6  H6  H 0 1 N N N -6.757 10.809 -18.823 -1.548 -1.121 0.126  H6  5RV 27 
5RV H7  H7  H 0 1 N N N -6.295 6.432  -24.094 4.457  1.741  -1.239 H7  5RV 28 
5RV H8  H8  H 0 1 N N N -7.088 8.592  -22.639 1.630  2.212  -1.384 H8  5RV 29 
5RV H10 H10 H 0 1 N N N -3.598 4.507  -25.424 7.114  -0.183 -0.051 H10 5RV 30 
5RV H11 H11 H 0 1 N N N -5.320 4.649  -25.313 6.688  1.156  -0.973 H11 5RV 31 
# 
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 
5RV N19 C11 SING N N 1  
5RV C11 N17 DOUB N N 2  
5RV C11 N15 SING N N 3  
5RV N17 C10 SING N N 4  
5RV N15 C9  SING N N 5  
5RV C10 O20 DOUB N N 6  
5RV C10 C8  SING N N 7  
5RV C9  C8  DOUB Y N 8  
5RV C9  N16 SING Y N 9  
5RV C8  N18 SING Y N 10 
5RV N16 C12 SING Y N 11 
5RV N18 C12 DOUB Y N 12 
5RV C12 S21 SING N N 13 
5RV S21 C13 SING N N 14 
5RV N14 C1  TRIP N N 15 
5RV C13 C7  SING N N 16 
5RV C1  C6  SING N N 17 
5RV C7  C6  DOUB Y N 18 
5RV C7  C5  SING Y N 19 
5RV C6  C4  SING Y N 20 
5RV C5  C3  DOUB Y N 21 
5RV C4  C2  DOUB Y N 22 
5RV C3  C2  SING Y N 23 
5RV C2  H1  SING N N 24 
5RV C3  H2  SING N N 25 
5RV C4  H3  SING N N 26 
5RV C5  H4  SING N N 27 
5RV C13 H5  SING N N 28 
5RV C13 H6  SING N N 29 
5RV N15 H7  SING N N 30 
5RV N16 H8  SING N N 31 
5RV N19 H10 SING N N 32 
5RV N19 H11 SING N N 33 
# 
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 
5RV InChI            InChI                1.03  "InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)" 
5RV InChIKey         InChI                1.03  UBLPQTIVHIXXSM-UHFFFAOYSA-N                                                                                          
5RV SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N"                                                                              
5RV SMILES           CACTVS               3.385 "NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N"                                                                              
5RV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#N"                                                                        
5RV SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CSc2[nH]c3c(n2)C(=O)N=C(N3)N)C#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 
5RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5RV "Create component" 2015-11-18 RCSB 
5RV "Initial release"  2016-05-04 RCSB 
# 
