data_5XK # _chem_comp.id 5XK _chem_comp.name "6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-22 _chem_comp.pdbx_modified_date 2016-05-27 _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 302.799 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XK _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 5FH8 _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 5XK C4 C1 C 0 1 N N N 0.456 28.127 13.424 -4.704 -0.488 -2.346 C4 5XK 1 5XK C14 C2 C 0 1 Y N N 3.427 26.919 7.074 2.120 0.076 0.018 C14 5XK 2 5XK C5 C3 C 0 1 N N N 0.617 29.371 10.634 -3.047 -0.013 1.094 C5 5XK 3 5XK C6 C4 C 0 1 Y N N 0.604 28.348 9.786 -1.814 -0.836 0.828 C6 5XK 4 5XK C11 C5 C 0 1 Y N N 2.793 24.443 5.866 3.805 -2.089 -0.354 C11 5XK 5 5XK C7 C6 C 0 1 Y N N -0.472 27.314 9.639 -1.742 -2.241 0.799 C7 5XK 6 5XK C8 C7 C 0 1 Y N N 0.089 26.250 8.709 -0.466 -2.579 0.529 C8 5XK 7 5XK C9 C8 C 0 1 Y N N 2.206 26.250 7.314 1.617 -1.231 0.109 C9 5XK 8 5XK C10 C9 C 0 1 Y N N 1.895 25.031 6.727 2.469 -2.308 -0.079 C10 5XK 9 5XK C12 C10 C 0 1 Y N N 4.008 25.061 5.597 4.306 -0.801 -0.434 C12 5XK 10 5XK C13 C11 C 0 1 Y N N 4.325 26.260 6.211 3.472 0.285 -0.255 C13 5XK 11 5XK N1 N1 N 0 1 N N N 2.747 28.692 8.646 -0.098 0.950 0.489 N1 5XK 12 5XK C3 C12 C 0 1 N N N 0.127 29.566 13.052 -4.189 -0.869 -0.957 C3 5XK 13 5XK CL CL1 CL 0 0 N N N 5.980 26.795 6.003 4.104 1.899 -0.356 CL 5XK 14 5XK C15 C13 C 0 1 N N N 3.691 28.217 7.743 1.198 1.208 0.223 C15 5XK 15 5XK O O1 O 0 1 N N N 4.645 28.921 7.432 1.600 2.354 0.152 O 5XK 16 5XK C16 C14 C 0 1 Y N N 1.645 28.029 8.856 -0.567 -0.357 0.573 C16 5XK 17 5XK N N2 N 0 1 Y N N 1.325 26.853 8.213 0.266 -1.427 0.388 N 5XK 18 5XK C2 C15 C 0 1 N N N -0.417 29.725 11.658 -3.691 0.385 -0.236 C2 5XK 19 5XK C1 C16 C 0 1 N N N -0.787 31.200 11.384 -4.870 1.324 0.029 C1 5XK 20 5XK C C17 C 0 1 N N N -1.595 31.367 10.131 -4.354 2.636 0.623 C 5XK 21 5XK H1 H1 H 0 1 N N N 0.846 28.093 14.452 -5.589 0.141 -2.246 H1 5XK 22 5XK H2 H2 H 0 1 N N N -0.455 27.514 13.357 -3.929 0.059 -2.883 H2 5XK 23 5XK H3 H3 H 0 1 N N N 1.214 27.734 12.731 -4.961 -1.391 -2.899 H3 5XK 24 5XK H4 H4 H 0 1 N N N 1.548 29.248 11.207 -3.756 -0.598 1.680 H4 5XK 25 5XK H5 H5 H 0 1 N N N 0.695 30.263 9.995 -2.773 0.885 1.648 H5 5XK 26 5XK H6 H6 H 0 1 N N N 2.553 23.499 5.399 4.466 -2.931 -0.500 H6 5XK 27 5XK H7 H7 H 0 1 N N N -1.448 27.323 10.101 -2.562 -2.925 0.963 H7 5XK 28 5XK H8 H8 H 0 1 N N N -0.326 25.281 8.472 -0.084 -3.586 0.439 H8 5XK 29 5XK H9 H9 H 0 1 N N N 0.954 24.547 6.945 2.088 -3.317 -0.011 H9 5XK 30 5XK H10 H10 H 0 1 N N N 4.705 24.606 4.909 5.353 -0.644 -0.650 H10 5XK 31 5XK H11 H11 H 0 1 N N N 2.914 29.547 9.137 -0.714 1.688 0.625 H11 5XK 32 5XK H12 H12 H 0 1 N N N 1.046 30.164 13.136 -4.997 -1.322 -0.382 H12 5XK 33 5XK H13 H13 H 0 1 N N N -0.623 29.945 13.762 -3.370 -1.581 -1.056 H13 5XK 34 5XK H14 H14 H 0 1 N N N -1.309 29.094 11.528 -2.955 0.894 -0.858 H14 5XK 35 5XK H15 H15 H 0 1 N N N 0.140 31.784 11.286 -5.390 1.528 -0.907 H15 5XK 36 5XK H16 H16 H 0 1 N N N -1.372 31.581 12.234 -5.558 0.853 0.731 H16 5XK 37 5XK H17 H17 H 0 1 N N N -1.830 32.432 9.985 -3.928 2.447 1.608 H17 5XK 38 5XK H18 H18 H 0 1 N N N -1.018 30.997 9.271 -3.589 3.054 -0.031 H18 5XK 39 5XK H19 H19 H 0 1 N N N -2.530 30.794 10.219 -5.179 3.343 0.714 H19 5XK 40 # 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 5XK C12 C11 DOUB Y N 1 5XK C12 C13 SING Y N 2 5XK C11 C10 SING Y N 3 5XK CL C13 SING N N 4 5XK C13 C14 DOUB Y N 5 5XK C10 C9 DOUB Y N 6 5XK C14 C9 SING Y N 7 5XK C14 C15 SING N N 8 5XK C9 N SING N N 9 5XK O C15 DOUB N N 10 5XK C15 N1 SING N N 11 5XK N C8 SING Y N 12 5XK N C16 SING Y N 13 5XK N1 C16 SING N N 14 5XK C8 C7 DOUB Y N 15 5XK C16 C6 DOUB Y N 16 5XK C7 C6 SING Y N 17 5XK C6 C5 SING N N 18 5XK C C1 SING N N 19 5XK C5 C2 SING N N 20 5XK C1 C2 SING N N 21 5XK C2 C3 SING N N 22 5XK C3 C4 SING N N 23 5XK C4 H1 SING N N 24 5XK C4 H2 SING N N 25 5XK C4 H3 SING N N 26 5XK C5 H4 SING N N 27 5XK C5 H5 SING N N 28 5XK C11 H6 SING N N 29 5XK C7 H7 SING N N 30 5XK C8 H8 SING N N 31 5XK C10 H9 SING N N 32 5XK C12 H10 SING N N 33 5XK N1 H11 SING N N 34 5XK C3 H12 SING N N 35 5XK C3 H13 SING N N 36 5XK C2 H14 SING N N 37 5XK C1 H15 SING N N 38 5XK C1 H16 SING N N 39 5XK C H17 SING N N 40 5XK C H18 SING N N 41 5XK C H19 SING N N 42 # 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 5XK InChI InChI 1.03 "InChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)" 5XK InChIKey InChI 1.03 JCTQQDJVUAOWPC-UHFFFAOYSA-N 5XK SMILES_CANONICAL CACTVS 3.385 "CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23" 5XK SMILES CACTVS 3.385 "CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23" 5XK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl" 5XK SMILES "OpenEye OEToolkits" 2.0.4 "CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl" # 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 5XK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5XK "Create component" 2015-12-22 EBI 5XK "Initial release" 2016-06-01 RCSB #