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 #