data_8Y4 # _chem_comp.id 8Y4 _chem_comp.name "2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 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 2017-03-20 _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 330.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8Y4 _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 5V79 _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 8Y4 C1 C1 C 0 1 Y N N -3.701 -6.455 74.897 7.592 0.103 -0.163 C1 8Y4 1 8Y4 C2 C2 C 0 1 Y N N -4.509 -6.167 73.818 6.684 -0.743 -0.773 C2 8Y4 2 8Y4 C3 C3 C 0 1 Y N N -2.402 -5.998 74.919 7.150 1.222 0.519 C3 8Y4 3 8Y4 C4 C4 C 0 1 Y N N -4.017 -5.419 72.765 5.332 -0.472 -0.704 C4 8Y4 4 8Y4 C5 C5 C 0 1 Y N N -1.909 -5.255 73.865 5.799 1.501 0.587 C5 8Y4 5 8Y4 C6 C6 C 0 1 Y N N -2.713 -4.954 72.780 4.884 0.651 -0.021 C6 8Y4 6 8Y4 C7 C7 C 0 1 Y N N -3.081 1.264 68.891 -3.106 0.666 -0.043 C7 8Y4 7 8Y4 C8 C8 C 0 1 Y N N -3.649 1.228 67.654 -3.637 -0.626 0.036 C8 8Y4 8 8Y4 C9 C9 C 0 1 Y N N -3.110 -0.776 68.353 -1.428 -0.714 0.071 C9 8Y4 9 8Y4 C10 C10 C 0 1 N N N -2.912 2.518 69.546 -3.997 1.759 -0.126 C10 8Y4 10 8Y4 C11 C11 C 0 1 N N N -3.938 3.392 67.482 -5.782 0.226 -0.057 C11 8Y4 11 8Y4 C12 C12 C 0 1 N N N -2.836 -3.305 70.911 2.624 -0.082 0.099 C12 8Y4 12 8Y4 C13 C13 C 0 1 N N N -4.171 -0.617 66.060 -2.623 -2.939 0.208 C13 8Y4 13 8Y4 C14 C14 C 0 1 N N N -1.955 -2.875 69.766 1.146 0.214 0.056 C14 8Y4 14 8Y4 N15 N1 N 0 1 Y N N -2.745 0.016 69.342 -1.753 0.551 -0.014 N15 8Y4 15 8Y4 N16 N2 N 0 1 N N N -4.095 2.242 66.909 -4.964 -0.799 0.026 N16 8Y4 16 8Y4 N17 N3 N 0 1 Y N N -3.669 -0.088 67.312 -2.564 -1.478 0.111 N17 8Y4 17 8Y4 N18 N4 N 0 1 N N N -3.379 3.537 68.752 -5.325 1.507 -0.132 N18 8Y4 18 8Y4 N19 N5 N 0 1 N N N -4.337 4.556 66.870 -7.137 -0.001 -0.065 N19 8Y4 19 8Y4 N20 N6 N 0 1 N N N -2.146 -4.191 71.730 3.514 0.929 0.051 N20 8Y4 20 8Y4 O21 O1 O 0 1 N N N -2.432 2.671 70.660 -3.578 2.903 -0.190 O21 8Y4 21 8Y4 O22 O2 O 0 1 N N N -3.993 -2.908 71.059 3.011 -1.228 0.176 O22 8Y4 22 8Y4 S23 S1 S 0 1 N N N -2.959 -2.503 68.298 0.219 -1.338 0.137 S23 8Y4 23 8Y4 H1 H1 H 0 1 N N N -4.085 -7.037 75.722 8.649 -0.114 -0.214 H1 8Y4 24 8Y4 H2 H2 H 0 1 N N N -5.527 -6.526 73.795 7.033 -1.615 -1.305 H2 8Y4 25 8Y4 H3 H3 H 0 1 N N N -1.767 -6.222 75.763 7.861 1.878 0.998 H3 8Y4 26 8Y4 H4 H4 H 0 1 N N N -4.655 -5.195 71.923 4.622 -1.134 -1.178 H4 8Y4 27 8Y4 H5 H5 H 0 1 N N N -0.887 -4.906 73.888 5.454 2.375 1.120 H5 8Y4 28 8Y4 H6 H6 H 0 1 N N N -4.064 -1.712 66.055 -2.621 -3.370 -0.793 H6 8Y4 29 8Y4 H7 H7 H 0 1 N N N -5.233 -0.352 65.950 -1.756 -3.301 0.762 H7 8Y4 30 8Y4 H8 H8 H 0 1 N N N -3.597 -0.189 65.225 -3.535 -3.231 0.728 H8 8Y4 31 8Y4 H9 H9 H 0 1 N N N -1.250 -3.685 69.527 0.877 0.843 0.904 H9 8Y4 32 8Y4 H10 H10 H 0 1 N N N -1.394 -1.975 70.059 0.906 0.733 -0.872 H10 8Y4 33 8Y4 H11 H11 H 0 1 N N N -3.312 4.466 69.117 -5.955 2.242 -0.192 H11 8Y4 34 8Y4 H12 H12 H 0 1 N N N -4.758 4.525 65.964 -7.753 0.746 -0.123 H12 8Y4 35 8Y4 H13 H13 H 0 1 N N N -4.206 5.434 67.331 -7.477 -0.908 -0.012 H13 8Y4 36 8Y4 H14 H14 H 0 1 N N N -1.166 -4.299 71.564 3.206 1.849 0.066 H14 8Y4 37 # 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 8Y4 C13 N17 SING N N 1 8Y4 N19 C11 SING N N 2 8Y4 N16 C11 DOUB N N 3 8Y4 N16 C8 SING N N 4 8Y4 N17 C8 SING Y N 5 8Y4 N17 C9 SING Y N 6 8Y4 C11 N18 SING N N 7 8Y4 C8 C7 DOUB Y N 8 8Y4 S23 C9 SING N N 9 8Y4 S23 C14 SING N N 10 8Y4 C9 N15 DOUB Y N 11 8Y4 N18 C10 SING N N 12 8Y4 C7 N15 SING Y N 13 8Y4 C7 C10 SING N N 14 8Y4 C10 O21 DOUB N N 15 8Y4 C14 C12 SING N N 16 8Y4 C12 O22 DOUB N N 17 8Y4 C12 N20 SING N N 18 8Y4 N20 C6 SING N N 19 8Y4 C4 C6 DOUB Y N 20 8Y4 C4 C2 SING Y N 21 8Y4 C6 C5 SING Y N 22 8Y4 C2 C1 DOUB Y N 23 8Y4 C5 C3 DOUB Y N 24 8Y4 C1 C3 SING Y N 25 8Y4 C1 H1 SING N N 26 8Y4 C2 H2 SING N N 27 8Y4 C3 H3 SING N N 28 8Y4 C4 H4 SING N N 29 8Y4 C5 H5 SING N N 30 8Y4 C13 H6 SING N N 31 8Y4 C13 H7 SING N N 32 8Y4 C13 H8 SING N N 33 8Y4 C14 H9 SING N N 34 8Y4 C14 H10 SING N N 35 8Y4 N18 H11 SING N N 36 8Y4 N19 H12 SING N N 37 8Y4 N19 H13 SING N N 38 8Y4 N20 H14 SING N N 39 # 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 8Y4 SMILES ACDLabs 12.01 "c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n3C)N" 8Y4 InChI InChI 1.03 "InChI=1S/C14H14N6O2S/c1-20-11-10(12(22)19-13(15)18-11)17-14(20)23-7-9(21)16-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,21)(H3,15,18,19,22)" 8Y4 InChIKey InChI 1.03 ZDOIVRCQPDEDGR-UHFFFAOYSA-N 8Y4 SMILES_CANONICAL CACTVS 3.385 "Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N" 8Y4 SMILES CACTVS 3.385 "Cn1c(SCC(=O)Nc2ccccc2)nc3C(=O)NC(=Nc13)N" 8Y4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2c(nc1SCC(=O)Nc3ccccc3)C(=O)NC(=N2)N" 8Y4 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2c(nc1SCC(=O)Nc3ccccc3)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 8Y4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide" 8Y4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-azanyl-9-methyl-6-oxidanylidene-1~{H}-purin-8-yl)sulfanyl]-~{N}-phenyl-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 8Y4 "Create component" 2017-03-20 RCSB 8Y4 "Initial release" 2017-12-06 RCSB #