data_ERZ # _chem_comp.id ERZ _chem_comp.name "~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2018-05-25 _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 203.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ERZ _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 6G92 _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 ERZ C1 C1 C 0 1 N N N 16.065 10.443 41.734 3.121 1.961 0.002 C1 ERZ 1 ERZ C2 C2 C 0 1 Y N N 14.679 10.364 41.195 2.562 0.562 0.002 C2 ERZ 2 ERZ C3 C3 C 0 1 Y N N 13.723 9.420 41.436 1.248 0.222 0.001 C3 ERZ 3 ERZ N4 N1 N 0 1 N N N 13.849 8.311 42.217 0.161 1.117 0.001 N4 ERZ 4 ERZ C5 C4 C 0 1 Y N N 12.887 7.686 42.977 -1.135 0.631 0.000 C5 ERZ 5 ERZ C7 C5 C 0 1 Y N N 12.299 5.863 44.184 -2.561 -1.176 0.006 C7 ERZ 6 ERZ C8 C6 C 0 1 Y N N 11.063 6.409 44.487 -3.642 -0.308 -0.000 C8 ERZ 7 ERZ C10 C7 C 0 1 Y N N 10.850 7.671 43.975 -3.397 1.056 -0.001 C10 ERZ 8 ERZ C12 C8 C 0 1 Y N N 12.641 9.866 40.663 1.166 -1.178 0.001 C12 ERZ 9 ERZ C15 C9 C 0 1 N N N 14.822 12.487 39.827 4.745 -0.693 -0.005 C15 ERZ 10 ERZ N6 N2 N 0 1 Y N N 13.227 6.471 43.439 -1.335 -0.679 0.006 N6 ERZ 11 ERZ C9 C10 C 0 1 N N N 10.045 5.692 45.331 -5.053 -0.837 -0.007 C9 ERZ 12 ERZ N11 N3 N 0 1 Y N N 11.735 8.338 43.221 -2.147 1.487 -0.000 N11 ERZ 13 ERZ N13 N4 N 0 1 Y N N 12.917 10.989 40.022 2.381 -1.662 0.002 N13 ERZ 14 ERZ N14 N5 N 0 1 Y N N 14.191 11.286 40.365 3.283 -0.590 -0.004 N14 ERZ 15 ERZ H18 H1 H 0 1 N N N 16.061 11.012 42.675 3.255 2.299 1.029 H18 ERZ 16 ERZ H17 H2 H 0 1 N N N 16.444 9.427 41.922 4.082 1.969 -0.512 H17 ERZ 17 ERZ H16 H3 H 0 1 N N N 16.714 10.947 41.003 2.429 2.628 -0.513 H16 ERZ 18 ERZ H19 H4 H 0 1 N N N 14.759 7.897 42.241 0.320 2.074 0.001 H19 ERZ 19 ERZ H20 H5 H 0 1 N N N 12.528 4.883 44.575 -2.717 -2.244 0.006 H20 ERZ 20 ERZ H24 H6 H 0 1 N N N 9.909 8.153 44.196 -4.218 1.758 -0.005 H24 ERZ 21 ERZ H25 H7 H 0 1 N N N 11.693 9.352 40.599 0.254 -1.757 0.002 H25 ERZ 22 ERZ H28 H8 H 0 1 N N N 14.112 13.013 39.172 5.106 -0.723 -1.033 H28 ERZ 23 ERZ H27 H9 H 0 1 N N N 15.116 13.149 40.655 5.170 0.171 0.504 H27 ERZ 24 ERZ H26 H10 H 0 1 N N N 15.714 12.205 39.249 5.045 -1.605 0.512 H26 ERZ 25 ERZ H22 H11 H 0 1 N N N 9.389 5.092 44.684 -5.399 -0.964 1.019 H22 ERZ 26 ERZ H21 H12 H 0 1 N N N 10.560 5.032 46.044 -5.703 -0.132 -0.525 H21 ERZ 27 ERZ H23 H13 H 0 1 N N N 9.442 6.428 45.882 -5.078 -1.799 -0.521 H23 ERZ 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 ERZ C15 N14 SING N N 1 ERZ N13 N14 SING Y N 2 ERZ N13 C12 DOUB Y N 3 ERZ N14 C2 SING Y N 4 ERZ C12 C3 SING Y N 5 ERZ C2 C3 DOUB Y N 6 ERZ C2 C1 SING N N 7 ERZ C3 N4 SING N N 8 ERZ N4 C5 SING N N 9 ERZ C5 N11 DOUB Y N 10 ERZ C5 N6 SING Y N 11 ERZ N11 C10 SING Y N 12 ERZ N6 C7 DOUB Y N 13 ERZ C10 C8 DOUB Y N 14 ERZ C7 C8 SING Y N 15 ERZ C8 C9 SING N N 16 ERZ C1 H18 SING N N 17 ERZ C1 H17 SING N N 18 ERZ C1 H16 SING N N 19 ERZ N4 H19 SING N N 20 ERZ C7 H20 SING N N 21 ERZ C10 H24 SING N N 22 ERZ C12 H25 SING N N 23 ERZ C15 H28 SING N N 24 ERZ C15 H27 SING N N 25 ERZ C15 H26 SING N N 26 ERZ C9 H22 SING N N 27 ERZ C9 H21 SING N N 28 ERZ C9 H23 SING N N 29 # 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 ERZ InChI InChI 1.03 "InChI=1S/C10H13N5/c1-7-4-11-10(12-5-7)14-9-6-13-15(3)8(9)2/h4-6H,1-3H3,(H,11,12,14)" ERZ InChIKey InChI 1.03 XMVHLWOPQDOPRZ-UHFFFAOYSA-N ERZ SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(Nc2ncc(C)cn2)c1C" ERZ SMILES CACTVS 3.385 "Cn1ncc(Nc2ncc(C)cn2)c1C" ERZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(nc1)Nc2cnn(c2C)C" ERZ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(nc1)Nc2cnn(c2C)C" # 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 ERZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-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 ERZ "Create component" 2018-04-11 RCSB ERZ "Initial release" 2018-05-30 RCSB #