data_H6K # _chem_comp.id H6K _chem_comp.name "1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-03 _chem_comp.pdbx_modified_date 2012-08-17 _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 305.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H6K _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 4FTC _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 H6K N4 N4 N 0 1 N N N 10.770 -5.833 13.679 -7.060 2.727 -0.107 N4 H6K 1 H6K C6 C6 C 0 1 N N N 11.468 -5.237 13.003 -6.235 1.946 -0.072 C6 H6K 2 H6K C4 C4 C 0 1 Y N N 12.355 -4.518 12.148 -5.196 0.962 -0.029 C4 H6K 3 H6K N2 N2 N 0 1 Y N N 11.941 -3.341 11.648 -5.504 -0.334 -0.064 N2 H6K 4 H6K C3 C3 C 0 1 Y N N 12.754 -2.723 10.783 -4.548 -1.238 -0.024 C3 H6K 5 H6K C5 C5 C 0 1 Y N N 13.633 -5.064 11.805 -3.861 1.359 0.046 C5 H6K 6 H6K N3 N3 N 0 1 Y N N 14.453 -4.405 10.977 -2.904 0.450 0.086 N3 H6K 7 H6K C2 C2 C 0 1 Y N N 14.023 -3.237 10.464 -3.213 -0.840 0.056 C2 H6K 8 H6K N1 N1 N 0 1 N N N 14.876 -2.540 9.593 -2.204 -1.797 0.098 N1 H6K 9 H6K C1 C1 C 0 1 N N N 16.178 -2.771 9.223 -0.912 -1.415 0.072 C1 H6K 10 H6K O O O 0 1 N N N 16.768 -2.068 8.406 -0.626 -0.234 0.105 O H6K 11 H6K N5 N5 N 0 1 N N N 16.817 -3.851 9.857 0.063 -2.343 0.010 N5 H6K 12 H6K C7 C7 C 0 1 Y N N 18.154 -4.203 9.664 1.408 -1.946 -0.017 C7 H6K 13 H6K N7 N7 N 0 1 Y N N 18.613 -5.209 10.403 2.444 -2.749 -0.077 N7 H6K 14 H6K N6 N6 N 0 1 Y N N 19.936 -5.270 10.068 3.609 -1.971 -0.085 N6 H6K 15 H6K C9 C9 C 0 1 Y N N 20.286 -4.352 9.141 3.237 -0.661 -0.027 C9 H6K 16 H6K C8 C8 C 0 1 Y N N 19.148 -3.635 8.865 1.872 -0.625 0.010 C8 H6K 17 H6K C10 C10 C 0 1 Y N N 21.646 -4.262 8.572 4.144 0.507 -0.013 C10 H6K 18 H6K C15 C15 C 0 1 Y N N 22.586 -5.266 8.794 5.526 0.321 -0.061 C15 H6K 19 H6K C14 C14 C 0 1 Y N N 23.877 -5.141 8.302 6.367 1.415 -0.048 C14 H6K 20 H6K C13 C13 C 0 1 Y N N 24.236 -4.034 7.562 5.843 2.694 0.014 C13 H6K 21 H6K C12 C12 C 0 1 Y N N 23.304 -3.052 7.303 4.474 2.885 0.062 C12 H6K 22 H6K C11 C11 C 0 1 Y N N 22.016 -3.157 7.809 3.622 1.799 0.044 C11 H6K 23 H6K H3 H3 H 0 1 N N N 12.426 -1.805 10.318 -4.797 -2.289 -0.053 H3 H6K 24 H6K H4 H4 H 0 1 N N N 13.938 -6.015 12.217 -3.610 2.409 0.071 H4 H6K 25 H6K H2 H2 H 0 1 N N N 14.463 -1.735 9.168 -2.431 -2.739 0.147 H2 H6K 26 H6K H5 H5 H 0 1 N N N 16.276 -4.405 10.490 -0.165 -3.285 -0.016 H5 H6K 27 H6K H1 H1 H 0 1 N N N 20.578 -5.925 10.467 4.519 -2.306 -0.124 H1 H6K 28 H6K H6 H6 H 0 1 N N N 19.044 -2.809 8.177 1.260 0.264 0.058 H6 H6K 29 H6K H11 H11 H 0 1 N N N 22.308 -6.147 9.353 5.937 -0.677 -0.109 H11 H6K 30 H6K H10 H10 H 0 1 N N N 24.605 -5.914 8.499 7.437 1.272 -0.085 H10 H6K 31 H6K H9 H9 H 0 1 N N N 25.244 -3.937 7.187 6.506 3.546 0.024 H9 H6K 32 H6K H8 H8 H 0 1 N N N 23.578 -2.197 6.703 4.071 3.885 0.111 H8 H6K 33 H6K H7 H7 H 0 1 N N N 21.296 -2.377 7.610 2.553 1.950 0.082 H7 H6K 34 # 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 H6K C12 C13 DOUB Y N 1 H6K C12 C11 SING Y N 2 H6K C13 C14 SING Y N 3 H6K C11 C10 DOUB Y N 4 H6K C14 C15 DOUB Y N 5 H6K O C1 DOUB N N 6 H6K C10 C15 SING Y N 7 H6K C10 C9 SING N N 8 H6K C8 C9 DOUB Y N 9 H6K C8 C7 SING Y N 10 H6K C9 N6 SING Y N 11 H6K C1 N1 SING N N 12 H6K C1 N5 SING N N 13 H6K N1 C2 SING N N 14 H6K C7 N5 SING N N 15 H6K C7 N7 DOUB Y N 16 H6K N6 N7 SING Y N 17 H6K C2 C3 DOUB Y N 18 H6K C2 N3 SING Y N 19 H6K C3 N2 SING Y N 20 H6K N3 C5 DOUB Y N 21 H6K N2 C4 DOUB Y N 22 H6K C5 C4 SING Y N 23 H6K C4 C6 SING N N 24 H6K C6 N4 TRIP N N 25 H6K C3 H3 SING N N 26 H6K C5 H4 SING N N 27 H6K N1 H2 SING N N 28 H6K N5 H5 SING N N 29 H6K N6 H1 SING N N 30 H6K C8 H6 SING N N 31 H6K C15 H11 SING N N 32 H6K C14 H10 SING N N 33 H6K C13 H9 SING N N 34 H6K C12 H8 SING N N 35 H6K C11 H7 SING N N 36 # 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 H6K SMILES ACDLabs 12.01 "O=C(Nc2nnc(c1ccccc1)c2)Nc3ncc(C#N)nc3" H6K InChI InChI 1.03 "InChI=1S/C15H11N7O/c16-7-11-8-18-14(9-17-11)20-15(23)19-13-6-12(21-22-13)10-4-2-1-3-5-10/h1-6,8-9H,(H3,18,19,20,21,22,23)" H6K InChIKey InChI 1.03 CUGADHZZTWSNMF-UHFFFAOYSA-N H6K SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N" H6K SMILES CACTVS 3.370 "O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N" H6K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#N" H6K SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3)C#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 H6K "SYSTEMATIC NAME" ACDLabs 12.01 "1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea" H6K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H6K "Create component" 2012-07-03 RCSB #