data_PRZ
# 
_chem_comp.id                                    PRZ 
_chem_comp.name                                  2-ISOBUTYL-3-METHOXYPYRAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-06 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        166.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PRZ 
_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        1DZK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PRZ N1   N1   N 0 1 Y N N -0.030 24.757 10.542 -1.685 -0.467 0.202  N1   PRZ 1  
PRZ C2   C2   C 0 1 Y N N -0.403 25.858 11.220 -0.382 -0.476 -0.005 C2   PRZ 2  
PRZ C3   C3   C 0 1 Y N N 0.571  26.734 11.761 0.486  -0.108 1.016  C3   PRZ 3  
PRZ N4   N4   N 0 1 Y N N 1.933  26.429 11.644 0.001  0.261  2.193  N4   PRZ 4  
PRZ C5   C5   C 0 1 Y N N 2.299  25.195 10.997 -1.305 0.273  2.393  C5   PRZ 5  
PRZ C6   C6   C 0 1 Y N N 1.292  24.386 10.350 -2.166 -0.097 1.377  C6   PRZ 6  
PRZ C21  C21  C 0 1 N N N -1.930 26.102 11.566 0.164  -0.897 -1.345 C21  PRZ 7  
PRZ C22  C22  C 0 1 N N N -2.157 26.438 13.170 0.286  0.327  -2.253 C22  PRZ 8  
PRZ C23  C23  C 0 1 N N N -3.253 27.159 13.754 0.842  -0.099 -3.614 C23  PRZ 9  
PRZ C24  C24  C 0 1 N N N -1.197 25.872 14.244 -1.092 0.962  -2.442 C24  PRZ 10 
PRZ O31  O31  O 0 1 N N N 0.115  27.803 12.190 1.826  -0.122 0.807  O31  PRZ 11 
PRZ C31  C31  C 0 1 N N N 0.998  28.775 12.745 2.438  0.306  2.025  C31  PRZ 12 
PRZ H5   H5   H 0 1 N N N 3.352  24.868 10.997 -1.701 0.574  3.352  H5   PRZ 13 
PRZ H6   H6   H 0 1 N N N 1.526  23.507 9.725  -3.233 -0.086 1.544  H6   PRZ 14 
PRZ H212 2H21 H 0 0 N N N -2.368 26.897 10.920 1.147  -1.349 -1.210 H212 PRZ 15 
PRZ H211 1H21 H 0 0 N N N -2.560 25.242 11.239 -0.509 -1.622 -1.801 H211 PRZ 16 
PRZ H22  H22  H 0 1 N N N -2.113 26.943 12.177 0.960  1.052  -1.797 H22  PRZ 17 
PRZ H233 3H23 H 0 0 N N N -3.406 27.385 14.835 0.929  0.772  -4.261 H233 PRZ 18 
PRZ H232 2H23 H 0 0 N N N -3.295 28.139 13.224 1.824  -0.551 -3.479 H232 PRZ 19 
PRZ H231 1H23 H 0 0 N N N -4.179 26.641 13.412 0.167  -0.824 -4.070 H231 PRZ 20 
PRZ H243 3H24 H 0 0 N N N -1.350 26.098 15.325 -1.766 0.237  -2.898 H243 PRZ 21 
PRZ H242 2H24 H 0 0 N N N -1.156 24.764 14.124 -1.488 1.266  -1.473 H242 PRZ 22 
PRZ H241 1H24 H 0 0 N N N -0.157 26.168 13.971 -1.005 1.834  -3.089 H241 PRZ 23 
PRZ H313 3H31 H 0 0 N N N 0.587  29.737 13.131 3.522  0.311  1.905  H313 PRZ 24 
PRZ H312 2H31 H 0 0 N N N 1.592  28.292 13.555 2.095  1.311  2.270  H312 PRZ 25 
PRZ H311 1H31 H 0 0 N N N 1.790  29.003 11.995 2.165  -0.377 2.829  H311 PRZ 26 
# 
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 
PRZ N1  C2   DOUB Y N 1  
PRZ N1  C6   SING Y N 2  
PRZ C2  C3   SING Y N 3  
PRZ C2  C21  SING N N 4  
PRZ C3  N4   DOUB Y N 5  
PRZ C3  O31  SING N N 6  
PRZ N4  C5   SING Y N 7  
PRZ C5  C6   DOUB Y N 8  
PRZ C5  H5   SING N N 9  
PRZ C6  H6   SING N N 10 
PRZ C21 C22  SING N N 11 
PRZ C21 H212 SING N N 12 
PRZ C21 H211 SING N N 13 
PRZ C22 C23  SING N N 14 
PRZ C22 C24  SING N N 15 
PRZ C22 H22  SING N N 16 
PRZ C23 H233 SING N N 17 
PRZ C23 H232 SING N N 18 
PRZ C23 H231 SING N N 19 
PRZ C24 H243 SING N N 20 
PRZ C24 H242 SING N N 21 
PRZ C24 H241 SING N N 22 
PRZ O31 C31  SING N N 23 
PRZ C31 H313 SING N N 24 
PRZ C31 H312 SING N N 25 
PRZ C31 H311 SING N N 26 
# 
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 
PRZ SMILES           ACDLabs              10.04 O(c1nccnc1CC(C)C)C                                               
PRZ InChI            InChI                1.02b InChI=1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 
PRZ InChIKey         InChI                1.02b UXFSPRAGHGMRSQ-UHFFFAOYAP                                        
PRZ SMILES_CANONICAL CACTVS               3.341 COc1nccnc1CC(C)C                                                 
PRZ SMILES           CACTVS               3.341 COc1nccnc1CC(C)C                                                 
PRZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Cc1c(nccn1)OC                                               
PRZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Cc1c(nccn1)OC                                               
# 
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 
PRZ "SYSTEMATIC NAME" ACDLabs              10.04 2-methoxy-3-(2-methylpropyl)pyrazine 
PRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methoxy-3-(2-methylpropyl)pyrazine 
# 
