data_4UB # _chem_comp.id 4UB _chem_comp.name "3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-19 _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 261.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UB _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 2XF0 _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 4UB C1 C1 C 0 1 Y N N 15.025 -4.619 8.119 -3.922 -0.197 -0.406 C1 4UB 1 4UB C2 C2 C 0 1 Y N N 16.023 -5.497 8.516 -4.678 -1.351 -0.419 C2 4UB 2 4UB C3 C3 C 0 1 Y N N 17.313 -5.358 8.024 -4.124 -2.549 -0.005 C3 4UB 3 4UB C4 C4 C 0 1 Y N N 17.607 -4.335 7.133 -2.809 -2.600 0.424 C4 4UB 4 4UB C5 C5 C 0 1 Y N N 16.607 -3.456 6.737 -2.042 -1.453 0.442 C5 4UB 5 4UB C8 C8 C 0 1 Y N N 10.613 -5.328 9.728 2.784 -1.887 -0.067 C8 4UB 6 4UB N9 N9 N 0 1 Y N N 9.571 -5.805 10.401 3.966 -2.445 -0.092 N9 4UB 7 4UB N10 N10 N 0 1 Y N N 8.589 -5.087 10.210 4.935 -1.435 -0.084 N10 4UB 8 4UB C12 C12 C 0 1 Y N N 8.920 -4.092 9.397 4.303 -0.244 -0.055 C12 4UB 9 4UB C13 C13 C 0 1 Y N N 10.198 -4.248 9.088 2.961 -0.490 -0.043 C13 4UB 10 4UB C14 C14 C 0 1 Y N N 10.951 -3.418 8.272 1.883 0.530 -0.012 C14 4UB 11 4UB C15 C15 C 0 1 Y N N 12.304 -3.660 8.080 0.581 0.131 -0.003 C15 4UB 12 4UB C17 C17 C 0 1 Y N N 12.366 -1.728 6.670 -0.080 2.400 0.047 C17 4UB 13 4UB N18 N18 N 0 1 Y N N 13.258 -1.061 5.944 -1.200 3.109 0.073 N18 4UB 14 4UB C19 C19 C 0 1 Y N N 14.447 -1.651 6.044 -2.246 2.289 0.064 C19 4UB 15 4UB C20 C20 C 0 1 Y N N 14.331 -2.712 6.832 -1.779 0.991 0.042 C20 4UB 16 4UB CAO CAO C 0 1 Y N N 15.317 -3.603 7.223 -2.595 -0.241 0.026 CAO 4UB 17 4UB NAT NAT N 0 1 Y N N 13.016 -2.793 7.260 -0.412 1.067 0.027 NAT 4UB 18 4UB C22 C22 C 0 1 Y N N 11.014 -1.539 6.907 1.281 2.762 0.043 C22 4UB 19 4UB N23 N23 N 0 1 Y N N 10.353 -2.369 7.692 2.205 1.833 0.014 N23 4UB 20 4UB H1 H1 H 0 1 N N N 14.023 -4.727 8.507 -4.354 0.737 -0.733 H1 4UB 21 4UB H2 H2 H 0 1 N N N 15.795 -6.292 9.211 -5.705 -1.318 -0.752 H2 4UB 22 4UB H3 H3 H 0 1 N N N 18.087 -6.045 8.334 -4.720 -3.450 -0.018 H3 4UB 23 4UB H4 H4 H 0 1 N N N 18.610 -4.223 6.749 -2.383 -3.538 0.745 H4 4UB 24 4UB H5 H5 H 0 1 N N N 16.835 -2.656 6.049 -1.016 -1.494 0.778 H5 4UB 25 4UB H8 H8 H 0 1 N N N 11.610 -5.744 9.708 1.838 -2.406 -0.069 H8 4UB 26 4UB H10 H10 H 0 1 N N N 7.682 -5.231 10.606 5.896 -1.569 -0.098 H10 4UB 27 4UB H12 H12 H 0 1 N N N 8.269 -3.303 9.052 4.774 0.728 -0.042 H12 4UB 28 4UB H15 H15 H 0 1 N N N 12.790 -4.499 8.555 0.335 -0.921 -0.020 H15 4UB 29 4UB H22 H22 H 0 1 N N N 10.499 -0.709 6.447 1.563 3.804 0.063 H22 4UB 30 4UB H19 H19 H 0 1 N N N 15.356 -1.321 5.563 -3.284 2.587 0.080 H19 4UB 31 # 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 4UB C1 C2 SING Y N 1 4UB C1 CAO DOUB Y N 2 4UB C2 C3 DOUB Y N 3 4UB C3 C4 SING Y N 4 4UB C4 C5 DOUB Y N 5 4UB C5 CAO SING Y N 6 4UB C8 N9 DOUB Y N 7 4UB C8 C13 SING Y N 8 4UB N9 N10 SING Y N 9 4UB N10 C12 SING Y N 10 4UB C12 C13 DOUB Y N 11 4UB C13 C14 SING Y N 12 4UB C14 C15 DOUB Y N 13 4UB C14 N23 SING Y N 14 4UB C15 NAT SING Y N 15 4UB C17 N18 DOUB Y N 16 4UB C17 C22 SING Y N 17 4UB C17 NAT SING Y N 18 4UB N18 C19 SING Y N 19 4UB C19 C20 DOUB Y N 20 4UB C20 CAO SING Y N 21 4UB C20 NAT SING Y N 22 4UB C22 N23 DOUB Y N 23 4UB C1 H1 SING N N 24 4UB C2 H2 SING N N 25 4UB C3 H3 SING N N 26 4UB C4 H4 SING N N 27 4UB C5 H5 SING N N 28 4UB C8 H8 SING N N 29 4UB N10 H10 SING N N 30 4UB C12 H12 SING N N 31 4UB C15 H15 SING N N 32 4UB C22 H22 SING N N 33 4UB C19 H19 SING N N 34 # 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 4UB SMILES ACDLabs 10.04 "n3cc2ncc(c1ccccc1)n2cc3c4cnnc4" 4UB SMILES_CANONICAL CACTVS 3.352 "[nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4" 4UB SMILES CACTVS 3.352 "[nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4" 4UB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4" 4UB SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2cnc3n2cc(nc3)c4c[nH]nc4" 4UB InChI InChI 1.03 "InChI=1S/C15H11N5/c1-2-4-11(5-3-1)14-8-17-15-9-16-13(10-20(14)15)12-6-18-19-7-12/h1-10H,(H,18,19)" 4UB InChIKey InChI 1.03 YCLNNSSAFUQKBC-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 4UB "SYSTEMATIC NAME" ACDLabs 10.04 "3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine" 4UB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]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 4UB "Create component" 2010-05-19 EBI 4UB "Modify aromatic_flag" 2011-06-04 RCSB 4UB "Modify descriptor" 2011-06-04 RCSB #