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 2021-03-01 _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 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" IPZ InChI InChI 1.03 "InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3" IPZ InChIKey InChI 1.03 NTOPKICPEQUPPH-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 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 # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IPZ "Create component" 2003-09-16 RCSB IPZ "Modify descriptor" 2011-06-04 RCSB IPZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IPZ _pdbx_chem_comp_synonyms.name 2-METHOXY-3-ISOPROPYLPYRAZINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##