data_R8S # _chem_comp.id R8S _chem_comp.name 2-hydrazinyl-4-methoxypyrimidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H8 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 140.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R8S _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 5RBR _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 R8S C4 C1 C 0 1 Y N N 16.295 1.798 48.811 0.963 -0.201 -0.008 C4 R8S 1 R8S N1 N1 N 0 1 Y N N 17.578 1.698 49.153 -0.299 -0.605 -0.002 N1 R8S 2 R8S N2 N2 N 0 1 N N N 15.855 0.836 47.938 1.974 -1.145 -0.018 N2 R8S 3 R8S N3 N3 N 0 1 N N N 14.531 0.860 47.447 3.281 -0.747 -0.024 N3 R8S 4 R8S N N4 N 0 1 Y N N 15.432 2.736 49.231 1.280 1.086 -0.010 N R8S 5 R8S C3 C2 C 0 1 Y N N 15.923 3.632 50.117 0.339 2.018 -0.007 C3 R8S 6 R8S C2 C3 C 0 1 Y N N 17.221 3.622 50.577 -0.990 1.637 -0.001 C2 R8S 7 R8S C1 C4 C 0 1 Y N N 18.007 2.612 50.019 -1.292 0.276 0.001 C1 R8S 8 R8S O O1 O 0 1 N N N 19.313 2.578 50.339 -2.581 -0.142 0.007 O R8S 9 R8S C C5 C 0 1 N N N 20.085 1.503 49.800 -2.805 -1.553 0.008 C R8S 10 R8S H1 H1 H 0 1 N N N 15.973 -0.044 48.399 1.755 -2.090 -0.020 H1 R8S 11 R8S H2 H2 H 0 1 N N N 14.391 0.087 46.828 3.478 -0.141 0.759 H2 R8S 12 R8S H3 H3 H 0 1 N N N 13.891 0.794 48.212 3.901 -1.542 -0.031 H3 R8S 13 R8S H4 H4 H 0 1 N N N 15.259 4.400 50.485 0.607 3.064 -0.008 H4 R8S 14 R8S H5 H5 H 0 1 N N N 17.596 4.329 51.302 -1.776 2.377 0.002 H5 R8S 15 R8S H6 H6 H 0 1 N N N 21.128 1.595 50.138 -2.359 -1.993 -0.884 H6 R8S 16 R8S H7 H7 H 0 1 N N N 19.671 0.545 50.146 -2.352 -1.992 0.896 H7 R8S 17 R8S H8 H8 H 0 1 N N N 20.051 1.542 48.701 -3.877 -1.750 0.012 H8 R8S 18 # # 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 R8S N3 N2 SING N N 1 R8S N2 C4 SING N N 2 R8S C4 N1 DOUB Y N 3 R8S C4 N SING Y N 4 R8S N1 C1 SING Y N 5 R8S N C3 DOUB Y N 6 R8S C O SING N N 7 R8S C1 O SING N N 8 R8S C1 C2 DOUB Y N 9 R8S C3 C2 SING Y N 10 R8S N2 H1 SING N N 11 R8S N3 H2 SING N N 12 R8S N3 H3 SING N N 13 R8S C3 H4 SING N N 14 R8S C2 H5 SING N N 15 R8S C H6 SING N N 16 R8S C H7 SING N N 17 R8S C H8 SING N N 18 # # 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 R8S SMILES ACDLabs 12.01 "c1(nc(ccn1)OC)NN" R8S InChI InChI 1.03 "InChI=1S/C5H8N4O/c1-10-4-2-3-7-5(8-4)9-6/h2-3H,6H2,1H3,(H,7,8,9)" R8S InChIKey InChI 1.03 HXQPYFMXCAIHAB-UHFFFAOYSA-N R8S SMILES_CANONICAL CACTVS 3.385 "COc1ccnc(NN)n1" R8S SMILES CACTVS 3.385 "COc1ccnc(NN)n1" R8S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccnc(n1)NN" R8S SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccnc(n1)NN" # # 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 R8S "SYSTEMATIC NAME" ACDLabs 12.01 2-hydrazinyl-4-methoxypyrimidine R8S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-methoxypyrimidin-2-yl)diazane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R8S "Create component" 2020-02-10 RCSB R8S "Modify model coordinates code" 2020-03-19 RCSB R8S "Initial release" 2020-06-03 RCSB ##