data_IPZ
# 
_chem_comp.id                                    IPZ 
_chem_comp.name                                  2-ISOPROPYL-3-METHOXYPYRAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-METHOXY-3-ISOPROPYLPYRAZINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-16 
_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                        152.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPZ 
_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        1QY2 
_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 
IPZ C9   C9   C 0 1 N N N 48.475 25.649 42.140 0.441  -1.251 -2.539 C9   IPZ 1  
IPZ C8   C8   C 0 1 N N N 48.959 24.854 40.924 0.708  0.002  -1.704 C8   IPZ 2  
IPZ C10  C10  C 0 1 N N N 47.769 24.215 40.210 0.430  1.247  -2.549 C10  IPZ 3  
IPZ C2   C2   C 0 1 Y N N 49.966 23.768 41.325 -0.192 0.003  -0.496 C2   IPZ 4  
IPZ N1   N1   N 0 1 Y N N 49.851 23.068 42.460 -1.503 -0.002 -0.650 N1   IPZ 5  
IPZ C6   C6   C 0 1 Y N N 50.704 22.112 42.795 -2.295 -0.001 0.408  C6   IPZ 6  
IPZ C5   C5   C 0 1 Y N N 51.757 21.808 41.937 -1.752 -0.000 1.680  C5   IPZ 7  
IPZ N4   N4   N 0 1 Y N N 51.889 22.485 40.806 -0.440 0.000  1.841  N4   IPZ 8  
IPZ C3   C3   C 0 1 Y N N 51.028 23.459 40.478 0.355  -0.000 0.781  C3   IPZ 9  
IPZ O7   O7   O 0 1 N N N 51.146 24.192 39.337 1.702  0.000  0.943  O7   IPZ 10 
IPZ C11  C11  C 0 1 N N N 52.410 24.112 38.667 1.949  0.002  2.350  C11  IPZ 11 
IPZ H91  1H9  H 0 1 N N N 49.343 26.115 42.661 1.093  -1.251 -3.412 H91  IPZ 12 
IPZ H92  2H9  H 0 1 N N N 47.699 26.401 41.865 0.639  -2.137 -1.937 H92  IPZ 13 
IPZ H93  3H9  H 0 1 N N N 47.859 25.024 42.829 -0.599 -1.257 -2.862 H93  IPZ 14 
IPZ H8   H8   H 0 1 N N N 49.472 25.564 40.235 1.749  0.008  -1.380 H8   IPZ 15 
IPZ H101 1H10 H 0 0 N N N 48.121 23.636 39.324 -0.610 1.241  -2.872 H101 IPZ 16 
IPZ H102 2H10 H 0 0 N N N 47.153 23.590 40.899 0.620  2.140  -1.954 H102 IPZ 17 
IPZ H103 3H10 H 0 0 N N N 46.993 24.967 39.935 1.082  1.246  -3.422 H103 IPZ 18 
IPZ H6   H6   H 0 1 N N N 50.543 21.588 43.752 -3.367 -0.002 0.280  H6   IPZ 19 
IPZ H5   H5   H 0 1 N N N 52.496 21.019 42.156 -2.402 -0.000 2.543  H5   IPZ 20 
IPZ H111 1H11 H 0 0 N N N 52.506 24.712 37.732 3.024  0.003  2.531  H111 IPZ 21 
IPZ H112 2H11 H 0 0 N N N 53.230 24.377 39.373 1.505  0.892  2.796  H112 IPZ 22 
IPZ H113 3H11 H 0 0 N N N 52.661 23.045 38.459 1.506  -0.887 2.798  H113 IPZ 23 
# 
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 
IPZ C9  C8   SING N N 1  
IPZ C9  H91  SING N N 2  
IPZ C9  H92  SING N N 3  
IPZ C9  H93  SING N N 4  
IPZ C8  C10  SING N N 5  
IPZ C8  C2   SING N N 6  
IPZ C8  H8   SING N N 7  
IPZ C10 H101 SING N N 8  
IPZ C10 H102 SING N N 9  
IPZ C10 H103 SING N N 10 
IPZ C2  N1   DOUB Y N 11 
IPZ C2  C3   SING Y N 12 
IPZ N1  C6   SING Y N 13 
IPZ C6  C5   DOUB Y N 14 
IPZ C6  H6   SING N N 15 
IPZ C5  N4   SING Y N 16 
IPZ C5  H5   SING N N 17 
IPZ N4  C3   DOUB Y N 18 
IPZ C3  O7   SING N N 19 
IPZ O7  C11  SING N N 20 
IPZ C11 H111 SING N N 21 
IPZ C11 H112 SING N N 22 
IPZ C11 H113 SING N N 23 
# 
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 
IPZ SMILES           ACDLabs              10.04 O(c1nccnc1C(C)C)C                                       
IPZ InChI            InChI                1.02b InChI=1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 
IPZ InChIKey         InChI                1.02b NTOPKICPEQUPPH-UHFFFAOYAE                               
IPZ SMILES_CANONICAL CACTVS               3.341 COc1nccnc1C(C)C                                         
IPZ SMILES           CACTVS               3.341 COc1nccnc1C(C)C                                         
IPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(nccn1)OC                                       
IPZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1c(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 
IPZ "SYSTEMATIC NAME" ACDLabs              10.04 2-methoxy-3-(1-methylethyl)pyrazine 
IPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methoxy-3-propan-2-yl-pyrazine    
# 
