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 
# 
