data_EDM # _chem_comp.id EDM _chem_comp.name "6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-27 _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 227.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDM _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 3ISN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EDM C23 C23 C 0 1 N N N -56.085 -63.730 17.222 4.114 0.679 -0.151 C23 EDM 1 EDM N21 N21 N 0 1 N N N -55.373 -62.529 16.822 2.762 1.226 -0.012 N21 EDM 2 EDM C25 C25 C 0 1 N N N -55.711 -61.259 17.423 2.566 2.672 0.111 C25 EDM 3 EDM C1 C1 C 0 1 Y N N -54.446 -62.535 15.701 1.669 0.374 0.002 C1 EDM 4 EDM C2 C2 C 0 1 Y N N -54.440 -61.394 14.874 1.849 -1.008 -0.010 C2 EDM 5 EDM N6 N6 N 0 1 Y N N -53.631 -63.594 15.452 0.432 0.864 0.033 N6 EDM 6 EDM C5 C5 C 0 1 Y N N -52.789 -63.548 14.392 -0.615 0.063 0.048 C5 EDM 7 EDM S17 S17 S 0 1 N N N -51.693 -64.968 13.988 -2.229 0.767 0.088 S17 EDM 8 EDM C29 C29 C 0 1 N N N -52.733 -66.455 13.801 -2.681 0.965 -1.657 C29 EDM 9 EDM O27 O27 O 0 1 N N N -50.929 -64.641 12.550 -3.032 -0.232 0.701 O27 EDM 10 EDM O19 O19 O 0 1 N N N -50.574 -65.263 15.204 -2.043 2.036 0.702 O19 EDM 11 EDM N4 N4 N 0 1 Y N N -52.803 -62.375 13.543 -0.490 -1.247 0.032 N4 EDM 12 EDM C3 C3 C 0 1 Y N N -53.602 -61.338 13.782 0.715 -1.820 0.006 C3 EDM 13 EDM C13 C13 C 0 1 N N N -53.614 -60.104 12.864 0.846 -3.292 -0.007 C13 EDM 14 EDM C15 C15 C 0 1 N N N -53.648 -60.241 11.547 -0.238 -4.055 0.009 C15 EDM 15 EDM H23 H23 H 0 1 N N N -55.694 -64.592 16.662 4.523 0.467 0.837 H23 EDM 16 EDM H23A H23A H 0 0 N N N -55.944 -63.898 18.300 4.076 -0.240 -0.734 H23A EDM 17 EDM H23B H23B H 0 0 N N N -57.157 -63.609 17.007 4.749 1.406 -0.658 H23B EDM 18 EDM H25 H25 H 0 1 N N N -55.072 -60.470 16.999 3.532 3.174 0.080 H25 EDM 19 EDM H25A H25A H 0 0 N N N -56.766 -61.025 17.217 1.945 3.026 -0.712 H25A EDM 20 EDM H25B H25B H 0 0 N N N -55.553 -61.314 18.510 2.073 2.892 1.058 H25B EDM 21 EDM H2 H2 H 0 1 N N N -55.093 -60.563 15.096 2.839 -1.438 -0.031 H2 EDM 22 EDM H29 H29 H 0 1 N N N -52.097 -67.319 13.558 -2.674 -0.009 -2.147 H29 EDM 23 EDM H29A H29A H 0 0 N N N -53.270 -66.647 14.742 -3.678 1.400 -1.728 H29A EDM 24 EDM H29B H29B H 0 0 N N N -53.459 -66.295 12.990 -1.962 1.623 -2.146 H29B EDM 25 EDM H13 H13 H 0 1 N N N -53.594 -59.115 13.298 1.826 -3.746 -0.028 H13 EDM 26 EDM H15 H15 H 0 1 N N N -53.656 -59.367 10.913 -0.142 -5.130 -0.001 H15 EDM 27 EDM H15A H15A H 0 0 N N N -53.668 -61.227 11.107 -1.218 -3.600 0.030 H15A EDM 28 # 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 EDM C23 N21 SING N N 1 EDM N21 C25 SING N N 2 EDM N21 C1 SING N N 3 EDM C1 C2 DOUB Y N 4 EDM C1 N6 SING Y N 5 EDM C2 C3 SING Y N 6 EDM N6 C5 DOUB Y N 7 EDM C5 S17 SING N N 8 EDM C5 N4 SING Y N 9 EDM S17 C29 SING N N 10 EDM S17 O27 DOUB N N 11 EDM S17 O19 DOUB N N 12 EDM N4 C3 DOUB Y N 13 EDM C3 C13 SING N N 14 EDM C13 C15 DOUB N N 15 EDM C23 H23 SING N N 16 EDM C23 H23A SING N N 17 EDM C23 H23B SING N N 18 EDM C25 H25 SING N N 19 EDM C25 H25A SING N N 20 EDM C25 H25B SING N N 21 EDM C2 H2 SING N N 22 EDM C29 H29 SING N N 23 EDM C29 H29A SING N N 24 EDM C29 H29B SING N N 25 EDM C13 H13 SING N N 26 EDM C15 H15 SING N N 27 EDM C15 H15A SING N N 28 # 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 EDM SMILES ACDLabs 11.02 "O=S(=O)(c1nc(\C=C)cc(n1)N(C)C)C" EDM SMILES_CANONICAL CACTVS 3.352 "CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O" EDM SMILES CACTVS 3.352 "CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O" EDM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C" EDM SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C" EDM InChI InChI 1.03 "InChI=1S/C9H13N3O2S/c1-5-7-6-8(12(2)3)11-9(10-7)15(4,13)14/h5-6H,1H2,2-4H3" EDM InChIKey InChI 1.03 LWXYVFFCCMAZFC-UHFFFAOYSA-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 EDM "SYSTEMATIC NAME" ACDLabs 11.02 "6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine" EDM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 6-ethenyl-N,N-dimethyl-2-methylsulfonyl-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 EDM "Create component" 2009-08-27 PDBJ EDM "Modify aromatic_flag" 2011-06-04 RCSB EDM "Modify descriptor" 2011-06-04 RCSB #