data_PNU # _chem_comp.id PNU _chem_comp.name "6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Cl N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 306.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PNU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IKX _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 PNU C1 C1 C 0 1 Y N N -9.898 142.887 172.623 0.816 -0.030 1.964 C1 PNU 1 PNU N2 N2 N 0 1 Y N N -8.979 142.699 171.616 1.840 0.010 2.804 N2 PNU 2 PNU C3 C3 C 0 1 Y N N -7.658 143.029 171.844 1.639 0.001 4.118 C3 PNU 3 PNU C4 C4 C 0 1 Y N N -7.273 143.558 173.124 0.331 -0.050 4.604 C4 PNU 4 PNU C5 C5 C 0 1 Y N N -8.238 143.739 174.141 -0.708 -0.091 3.694 C5 PNU 5 PNU N6 N6 N 0 1 Y N N -9.579 143.372 173.819 -0.436 -0.075 2.396 N6 PNU 6 PNU C7 C7 C 0 1 Y N N -11.620 139.718 176.709 -0.589 -0.082 -4.632 C7 PNU 7 PNU C8 C8 C 0 1 Y N N -12.270 139.377 175.494 -1.753 -0.129 -3.880 C8 PNU 8 PNU N9 N9 N 0 1 Y N N -12.494 140.398 174.602 -1.695 -0.132 -2.563 N9 PNU 9 PNU C10 C10 C 0 1 Y N N -12.117 141.704 174.843 -0.553 -0.082 -1.900 C10 PNU 10 PNU C11 C11 C 0 1 Y N N -11.455 142.078 176.050 0.645 -0.033 -2.557 C11 PNU 11 PNU C12 C12 C 0 1 Y N N -11.223 141.041 176.976 0.644 -0.033 -3.953 C12 PNU 12 PNU C13 C13 C 0 1 Y N N -10.592 140.946 178.344 1.666 0.009 -4.999 C13 PNU 13 PNU O14 O14 O 0 1 Y N N -11.302 138.828 177.758 -0.318 -0.070 -5.950 O14 PNU 14 PNU C15 C15 C 0 1 Y N N -10.696 139.641 178.688 1.007 -0.016 -6.167 C15 PNU 15 PNU C16 C16 C 0 1 N N S -12.403 142.871 173.900 -0.571 -0.084 -0.393 C16 PNU 16 PNU S17 S17 S 0 1 N N N -11.601 142.460 172.299 1.126 -0.016 0.230 S17 PNU 17 PNU N18 N18 N 0 1 N N N -6.682 142.848 170.811 2.712 0.044 4.993 N18 PNU 18 PNU CL19 CL19 CL 0 0 N N N -7.904 144.306 175.565 -2.354 -0.157 4.244 CL19 PNU 19 PNU C21 C21 C 0 1 N N N -13.948 143.003 173.715 -1.347 1.134 0.108 C21 PNU 20 PNU HC4 HC4 H 0 1 N N N -6.223 143.828 173.328 0.136 -0.059 5.666 HC4 PNU 21 PNU HC8 HC8 H 0 1 N N N -12.591 138.350 175.250 -2.712 -0.167 -4.376 HC8 PNU 22 PNU H11C CH11 H 0 0 N N N -11.139 143.114 176.256 1.574 0.003 -2.007 H11C PNU 23 PNU H13C CH13 H 0 0 N N N -10.128 141.709 178.990 2.736 0.052 -4.858 H13C PNU 24 PNU H15C CH15 H 0 0 N N N -10.315 139.268 179.653 1.474 0.003 -7.141 H15C PNU 25 PNU H16C CH16 H 0 0 N N N -12.012 143.836 174.298 -1.053 -0.994 -0.037 H16C PNU 26 PNU H181 1H18 H 0 0 N N N -5.706 143.091 170.979 3.618 0.080 4.648 H181 PNU 27 PNU H182 2H18 H 0 0 N N N -6.998 143.345 169.978 2.558 0.037 5.951 H182 PNU 28 PNU H211 1H21 H 0 0 N N N -14.156 143.854 173.026 -0.865 2.045 -0.247 H211 PNU 29 PNU H212 2H21 H 0 0 N N N -14.418 142.052 173.370 -2.370 1.094 -0.267 H212 PNU 30 PNU H213 3H21 H 0 0 N N N -14.486 143.099 174.686 -1.361 1.133 1.198 H213 PNU 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 PNU C1 N2 DOUB Y N 1 PNU C1 N6 SING Y N 2 PNU C1 S17 SING N N 3 PNU N2 C3 SING Y N 4 PNU C3 C4 DOUB Y N 5 PNU C3 N18 SING N N 6 PNU C4 C5 SING Y N 7 PNU C4 HC4 SING N N 8 PNU C5 N6 DOUB Y N 9 PNU C5 CL19 SING N N 10 PNU C7 C8 DOUB Y N 11 PNU C7 C12 SING Y N 12 PNU C7 O14 SING Y N 13 PNU C8 N9 SING Y N 14 PNU C8 HC8 SING N N 15 PNU N9 C10 DOUB Y N 16 PNU C10 C11 SING Y N 17 PNU C10 C16 SING N N 18 PNU C11 C12 DOUB Y N 19 PNU C11 H11C SING N N 20 PNU C12 C13 SING Y N 21 PNU C13 C15 DOUB Y N 22 PNU C13 H13C SING N N 23 PNU O14 C15 SING Y N 24 PNU C15 H15C SING N N 25 PNU C16 S17 SING N N 26 PNU C16 C21 SING N N 27 PNU C16 H16C SING N N 28 PNU N18 H181 SING N N 29 PNU N18 H182 SING N N 30 PNU C21 H211 SING N N 31 PNU C21 H212 SING N N 32 PNU C21 H213 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 PNU SMILES ACDLabs 10.04 "Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C" PNU SMILES_CANONICAL CACTVS 3.341 "C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2" PNU SMILES CACTVS 3.341 "C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2" PNU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N" PNU SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N" PNU InChI InChI 1.03 "InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1" PNU InChIKey InChI 1.03 ATCRIOJPQXDFNY-ZETCQYMHSA-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 PNU "SYSTEMATIC NAME" ACDLabs 10.04 "6-chloro-2-{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine" PNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-2-[(1S)-1-furo[3,2-d]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PNU "Create component" 2001-05-22 RCSB PNU "Modify descriptor" 2011-06-04 RCSB #