data_5NV
# 
_chem_comp.id                                    5NV 
_chem_comp.name                                  "8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Cl N8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-28 
_chem_comp.pdbx_modified_date                    2016-01-15 
_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                        432.887 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5NV 
_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        5EI4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5NV C4  C1  C  0 1 Y N N 25.290 50.797 -1.116 0.911  1.477  0.732  C4  5NV 1  
5NV C5  C2  C  0 1 Y N N 24.479 49.984 -0.335 0.435  2.464  -0.122 C5  5NV 2  
5NV C6  C3  C  0 1 N N N 23.233 49.606 -0.782 1.336  3.424  -0.633 C6  5NV 3  
5NV C8  C4  C  0 1 Y N N 26.409 50.335 0.673  -1.213 1.150  0.481  C8  5NV 4  
5NV N1  N1  N  0 1 N N N 22.859 50.181 -2.034 2.637  3.359  -0.281 N1  5NV 5  
5NV N3  N2  N  0 1 N N N 24.861 51.316 -2.289 2.257  1.468  1.059  N3  5NV 6  
5NV CAJ C5  C  0 1 Y N N 27.954 50.837 -3.044 2.341  -1.781 0.898  CAJ 5NV 7  
5NV CAK C6  C  0 1 Y N N 28.835 49.931 -3.665 2.750  -2.877 0.162  CAK 5NV 8  
5NV CAL C7  C  0 1 Y N N 28.597 49.309 -4.892 4.048  -2.948 -0.311 CAL 5NV 9  
5NV CL1 CL1 CL 0 0 N N N 29.659 48.298 -5.635 4.561  -4.324 -1.237 CL1 5NV 10 
5NV CAM C8  C  0 1 Y N N 27.426 49.609 -5.520 4.937  -1.922 -0.045 CAM 5NV 11 
5NV CAN C9  C  0 1 Y N N 26.518 50.494 -4.915 4.528  -0.827 0.692  CAN 5NV 12 
5NV CAI C10 C  0 1 Y N N 26.781 51.185 -3.704 3.229  -0.754 1.159  CAI 5NV 13 
5NV CAH C11 C  0 1 N N N 25.797 52.165 -3.098 2.783  0.441  1.962  CAH 5NV 14 
5NV C2  C12 C  0 1 N N N 23.612 50.998 -2.783 3.083  2.399  0.546  C2  5NV 15 
5NV O2  O1  O  0 1 N N N 23.234 51.403 -3.883 4.262  2.375  0.845  O2  5NV 16 
5NV O6  O2  O  0 1 N N N 22.384 48.811 -0.282 0.943  4.299  -1.384 O6  5NV 17 
5NV N7  N3  N  0 1 Y N N 25.227 49.647 0.749  -0.918 2.233  -0.264 N7  5NV 18 
5NV CAT C13 C  0 1 N N N 24.887 48.765 1.831  -1.856 3.016  -1.072 CAT 5NV 19 
5NV CAU C14 C  0 1 N N N 25.031 47.409 1.327  -1.918 2.437  -2.487 CAU 5NV 20 
5NV N9  N4  N  0 1 Y N N 26.447 51.044 -0.478 -0.129 0.709  1.066  N9  5NV 21 
5NV CAV C15 C  0 1 N N N 27.465 50.268 1.890  -2.584 0.540  0.621  CAV 5NV 22 
5NV SAW S1  S  0 1 N N N 26.987 51.578 2.954  -2.820 -0.713 -0.664 SAW 5NV 23 
5NV CAX C16 C  0 1 Y N N 28.530 51.961 3.526  -4.455 -1.245 -0.276 CAX 5NV 24 
5NV NBB N5  N  0 1 Y N N 28.620 52.460 4.684  -5.206 -0.787 0.704  NBB 5NV 25 
5NV CBA C17 C  0 1 Y N N 29.951 52.847 4.790  -6.384 -1.419 0.701  CBA 5NV 26 
5NV NBC N6  N  0 1 N N N 30.595 53.485 5.831  -7.429 -1.191 1.597  NBC 5NV 27 
5NV NAZ N7  N  0 1 Y N N 30.652 52.329 3.800  -6.399 -2.288 -0.281 NAZ 5NV 28 
5NV NAY N8  N  0 1 Y N N 29.744 51.761 2.977  -5.159 -2.190 -0.933 NAY 5NV 29 
5NV H1  H1  H  0 1 N N N 21.951 49.953 -2.385 3.259  4.016  -0.630 H1  5NV 30 
5NV H2  H2  H  0 1 N N N 28.185 51.253 -2.075 1.328  -1.725 1.267  H2  5NV 31 
5NV H3  H3  H  0 1 N N N 29.760 49.701 -3.156 2.055  -3.678 -0.046 H3  5NV 32 
5NV H4  H4  H  0 1 N N N 27.197 49.168 -6.479 5.952  -1.979 -0.409 H4  5NV 33 
5NV H5  H5  H  0 1 N N N 25.566 50.658 -5.399 5.222  -0.026 0.900  H5  5NV 34 
5NV H6  H6  H  0 1 N N N 26.318 52.889 -2.454 3.632  0.844  2.516  H6  5NV 35 
5NV H7  H7  H  0 1 N N N 25.250 52.702 -3.886 2.004  0.138  2.662  H7  5NV 36 
5NV H8  H8  H  0 1 N N N 25.567 48.928 2.680  -2.847 2.976  -0.620 H8  5NV 37 
5NV H9  H9  H  0 1 N N N 23.850 48.942 2.152  -1.519 4.052  -1.118 H9  5NV 38 
5NV H10 H10 H  0 1 N N N 24.780 46.693 2.123  -2.255 1.401  -2.441 H10 5NV 39 
5NV H11 H11 H  0 1 N N N 24.353 47.261 0.474  -2.616 3.020  -3.088 H11 5NV 40 
5NV H12 H12 H  0 1 N N N 26.069 47.247 1.002  -0.927 2.477  -2.940 H12 5NV 41 
5NV H13 H13 H  0 1 N N N 27.399 49.301 2.410  -2.677 0.075  1.602  H13 5NV 42 
5NV H14 H14 H  0 1 N N N 28.491 50.419 1.524  -3.340 1.317  0.514  H14 5NV 43 
5NV H19 H19 H  0 1 N N N 31.583 53.463 5.676  -7.332 -0.526 2.296  H19 5NV 44 
5NV H20 H20 H  0 1 N N N 30.287 54.435 5.882  -8.253 -1.698 1.521  H20 5NV 45 
5NV H23 H23 H  0 1 N N N 29.937 51.282 2.121  -4.866 -2.702 -1.704 H23 5NV 46 
# 
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 
5NV CL1 CAL SING N N 1  
5NV CAM CAN DOUB Y N 2  
5NV CAM CAL SING Y N 3  
5NV CAN CAI SING Y N 4  
5NV CAL CAK DOUB Y N 5  
5NV O2  C2  DOUB N N 6  
5NV CAI CAH SING N N 7  
5NV CAI CAJ DOUB Y N 8  
5NV CAK CAJ SING Y N 9  
5NV CAH N3  SING N N 10 
5NV C2  N3  SING N N 11 
5NV C2  N1  SING N N 12 
5NV N3  C4  SING N N 13 
5NV N1  C6  SING N N 14 
5NV C4  N9  SING Y N 15 
5NV C4  C5  DOUB Y N 16 
5NV C6  C5  SING N N 17 
5NV C6  O6  DOUB N N 18 
5NV N9  C8  DOUB Y N 19 
5NV C5  N7  SING Y N 20 
5NV C8  N7  SING Y N 21 
5NV C8  CAV SING N N 22 
5NV N7  CAT SING N N 23 
5NV CAU CAT SING N N 24 
5NV CAV SAW SING N N 25 
5NV SAW CAX SING N N 26 
5NV NAY CAX SING Y N 27 
5NV NAY NAZ SING Y N 28 
5NV CAX NBB DOUB Y N 29 
5NV NAZ CBA DOUB Y N 30 
5NV NBB CBA SING Y N 31 
5NV CBA NBC SING N N 32 
5NV N1  H1  SING N N 33 
5NV CAJ H2  SING N N 34 
5NV CAK H3  SING N N 35 
5NV CAM H4  SING N N 36 
5NV CAN H5  SING N N 37 
5NV CAH H6  SING N N 38 
5NV CAH H7  SING N N 39 
5NV CAT H8  SING N N 40 
5NV CAT H9  SING N N 41 
5NV CAU H10 SING N N 42 
5NV CAU H11 SING N N 43 
5NV CAU H12 SING N N 44 
5NV CAV H13 SING N N 45 
5NV CAV H14 SING N N 46 
5NV NBC H19 SING N N 47 
5NV NBC H20 SING N N 48 
5NV NAY H23 SING N N 49 
# 
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 
5NV InChI            InChI                1.03  "InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)" 
5NV InChIKey         InChI                1.03  HZXIXZPCCYPTDC-UHFFFAOYSA-N                                                                                                                                       
5NV SMILES_CANONICAL CACTVS               3.385 "CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13"                                                                                                         
5NV SMILES           CACTVS               3.385 "CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13"                                                                                                         
5NV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N"                                                                                                           
5NV SMILES           "OpenEye OEToolkits" 2.0.4 "CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)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 
5NV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5NV "Create component" 2015-10-28 EBI  
5NV "Create component" 2015-10-29 EBI  
5NV "Initial release"  2016-01-20 RCSB 
# 
