data_UW4 # _chem_comp.id UW4 _chem_comp.name "5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-09 _chem_comp.pdbx_modified_date 2015-11-20 _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 379.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UW4 _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 4YJN _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 UW4 O1 O1 O 0 1 N N N -2.913 -24.034 -30.814 -2.299 -2.961 -1.487 O1 UW4 1 UW4 C19 C1 C 0 1 N N N -1.929 -23.283 -30.922 -2.503 -2.553 -0.359 C19 UW4 2 UW4 N3 N1 N 0 1 N N N -0.730 -23.754 -31.234 -2.332 -3.375 0.696 N3 UW4 3 UW4 C18 C2 C 0 1 Y N N -2.077 -21.863 -30.644 -2.929 -1.167 -0.146 C18 UW4 4 UW4 C20 C3 C 0 1 Y N N -3.235 -21.263 -30.159 -4.237 -0.692 -0.103 C20 UW4 5 UW4 N4 N2 N 0 1 N N N -4.391 -21.869 -29.855 -5.384 -1.445 -0.254 N4 UW4 6 UW4 N N3 N 0 1 Y N N -2.980 -19.944 -30.056 -4.181 0.637 0.113 N UW4 7 UW4 C1 C4 C 0 1 N N N -3.846 -18.812 -29.564 -5.341 1.524 0.226 C1 UW4 8 UW4 C3 C5 C 0 1 N N N -2.982 -17.644 -29.104 -6.217 1.070 1.396 C3 UW4 9 UW4 C2 C6 C 0 1 N N N -4.718 -18.335 -30.714 -4.866 2.957 0.470 C2 UW4 10 UW4 C C7 C 0 1 N N N -4.714 -19.302 -28.408 -6.153 1.469 -1.070 C UW4 11 UW4 C4 C8 C 0 1 Y N N -1.150 -20.818 -30.805 -2.063 -0.002 0.071 C4 UW4 12 UW4 N1 N4 N 0 1 Y N N -1.678 -19.640 -30.480 -2.847 1.041 0.213 N1 UW4 13 UW4 C5 C9 C 0 1 Y N N 0.278 -20.884 -31.148 -0.582 -0.003 0.116 C5 UW4 14 UW4 C10 C10 C 0 1 Y N N 1.211 -20.279 -30.316 0.098 -1.101 0.666 C10 UW4 15 UW4 C9 C11 C 0 1 Y N N 2.533 -20.285 -30.625 1.456 -1.125 0.720 C9 UW4 16 UW4 C8 C12 C 0 1 Y N N 2.997 -20.911 -31.799 2.201 -0.042 0.220 C8 UW4 17 UW4 N2 N5 N 0 1 Y N N 4.338 -20.902 -32.066 3.538 -0.052 0.266 N2 UW4 18 UW4 C11 C13 C 0 1 Y N N 4.717 -21.530 -33.143 4.245 0.956 -0.198 C11 UW4 19 UW4 C16 C14 C 0 1 Y N N 3.884 -22.157 -34.062 3.635 2.084 -0.760 C16 UW4 20 UW4 C17 C15 C 0 1 Y N N 2.556 -22.155 -33.809 2.276 2.153 -0.836 C17 UW4 21 UW4 C7 C16 C 0 1 Y N N 2.065 -21.536 -32.650 1.523 1.070 -0.337 C7 UW4 22 UW4 C6 C17 C 0 1 Y N N 0.696 -21.507 -32.294 0.123 1.076 -0.389 C6 UW4 23 UW4 O O2 O 0 1 N N N 6.026 -21.733 -33.375 5.598 0.901 -0.129 O UW4 24 UW4 C12 C18 C 0 1 N N N 6.924 -21.572 -32.234 6.171 -0.271 0.454 C12 UW4 25 UW4 C15 C19 C 0 1 N N N 8.382 -21.895 -32.565 6.949 -1.141 -0.548 C15 UW4 26 UW4 C14 C20 C 0 1 N N N 8.772 -20.571 -31.900 8.186 -0.297 -0.199 C14 UW4 27 UW4 C13 C21 C 0 1 N N N 7.296 -20.114 -31.964 7.516 -0.016 1.156 C13 UW4 28 UW4 H1 H1 H 0 1 N N N -0.602 -24.734 -31.388 -2.046 -4.291 0.555 H1 UW4 29 UW4 H2 H2 H 0 1 N N N 0.047 -23.130 -31.315 -2.494 -3.050 1.595 H2 UW4 30 UW4 H3 H3 H 0 1 N N N -5.048 -21.190 -29.529 -5.319 -2.401 -0.407 H3 UW4 31 UW4 H4 H4 H 0 1 N N N -4.755 -22.321 -30.670 -6.254 -1.019 -0.208 H4 UW4 32 UW4 H5 H5 H 0 1 N N N -2.341 -17.967 -28.270 -5.639 1.109 2.319 H5 UW4 33 UW4 H6 H6 H 0 1 N N N -2.353 -17.303 -29.939 -7.081 1.730 1.480 H6 UW4 34 UW4 H7 H7 H 0 1 N N N -3.629 -16.819 -28.771 -6.556 0.049 1.222 H7 UW4 35 UW4 H8 H8 H 0 1 N N N -5.357 -17.508 -30.372 -4.242 3.280 -0.363 H8 UW4 36 UW4 H9 H9 H 0 1 N N N -4.079 -17.987 -31.539 -5.730 3.617 0.554 H9 UW4 37 UW4 H10 H10 H 0 1 N N N -5.349 -19.165 -31.064 -4.288 2.996 1.393 H10 UW4 38 UW4 H11 H11 H 0 1 N N N -4.070 -19.644 -27.584 -6.492 0.448 -1.244 H11 UW4 39 UW4 H12 H12 H 0 1 N N N -5.354 -18.480 -28.056 -7.017 2.129 -0.986 H12 UW4 40 UW4 H13 H13 H 0 1 N N N -5.344 -20.136 -28.751 -5.529 1.792 -1.903 H13 UW4 41 UW4 H14 H14 H 0 1 N N N 0.880 -19.796 -29.409 -0.465 -1.937 1.053 H14 UW4 42 UW4 H15 H15 H 0 1 N N N 3.238 -19.804 -29.963 1.963 -1.978 1.147 H15 UW4 43 UW4 H16 H16 H 0 1 N N N 4.284 -22.629 -34.947 4.240 2.897 -1.133 H16 UW4 44 UW4 H17 H17 H 0 1 N N N 1.874 -22.630 -34.499 1.789 3.016 -1.266 H17 UW4 45 UW4 H18 H18 H 0 1 N N N -0.031 -21.983 -32.936 -0.403 1.918 -0.816 H18 UW4 46 UW4 H19 H19 H 0 1 N N N 6.577 -22.090 -31.328 5.461 -0.832 1.062 H19 UW4 47 UW4 H20 H20 H 0 1 N N N 8.776 -22.791 -32.064 7.033 -2.185 -0.247 H20 UW4 48 UW4 H21 H21 H 0 1 N N N 8.605 -21.949 -33.641 6.616 -1.022 -1.579 H21 UW4 49 UW4 H22 H22 H 0 1 N N N 9.166 -20.679 -30.879 9.104 -0.881 -0.119 H22 UW4 50 UW4 H23 H23 H 0 1 N N N 9.461 -19.954 -32.495 8.301 0.589 -0.824 H23 UW4 51 UW4 H24 H24 H 0 1 N N N 7.066 -19.422 -32.787 7.641 1.011 1.500 H24 UW4 52 UW4 H25 H25 H 0 1 N N N 6.901 -19.707 -31.022 7.755 -0.753 1.923 H25 UW4 53 # 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 UW4 C16 C17 DOUB Y N 1 UW4 C16 C11 SING Y N 2 UW4 C17 C7 SING Y N 3 UW4 O C11 SING N N 4 UW4 O C12 SING N N 5 UW4 C11 N2 DOUB Y N 6 UW4 C7 C6 DOUB Y N 7 UW4 C7 C8 SING Y N 8 UW4 C15 C12 SING N N 9 UW4 C15 C14 SING N N 10 UW4 C6 C5 SING Y N 11 UW4 C12 C13 SING N N 12 UW4 N2 C8 SING Y N 13 UW4 C13 C14 SING N N 14 UW4 C8 C9 DOUB Y N 15 UW4 N3 C19 SING N N 16 UW4 C5 C4 SING N N 17 UW4 C5 C10 DOUB Y N 18 UW4 C19 O1 DOUB N N 19 UW4 C19 C18 SING N N 20 UW4 C4 C18 SING Y N 21 UW4 C4 N1 DOUB Y N 22 UW4 C2 C1 SING N N 23 UW4 C18 C20 DOUB Y N 24 UW4 C9 C10 SING Y N 25 UW4 N1 N SING Y N 26 UW4 C20 N SING Y N 27 UW4 C20 N4 SING N N 28 UW4 N C1 SING N N 29 UW4 C1 C3 SING N N 30 UW4 C1 C SING N N 31 UW4 N3 H1 SING N N 32 UW4 N3 H2 SING N N 33 UW4 N4 H3 SING N N 34 UW4 N4 H4 SING N N 35 UW4 C3 H5 SING N N 36 UW4 C3 H6 SING N N 37 UW4 C3 H7 SING N N 38 UW4 C2 H8 SING N N 39 UW4 C2 H9 SING N N 40 UW4 C2 H10 SING N N 41 UW4 C H11 SING N N 42 UW4 C H12 SING N N 43 UW4 C H13 SING N N 44 UW4 C10 H14 SING N N 45 UW4 C9 H15 SING N N 46 UW4 C16 H16 SING N N 47 UW4 C17 H17 SING N N 48 UW4 C6 H18 SING N N 49 UW4 C12 H19 SING N N 50 UW4 C15 H20 SING N N 51 UW4 C15 H21 SING N N 52 UW4 C14 H22 SING N N 53 UW4 C14 H23 SING N N 54 UW4 C13 H24 SING N N 55 UW4 C13 H25 SING N N 56 # 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 UW4 SMILES ACDLabs 12.01 "O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N" UW4 InChI InChI 1.03 "InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)" UW4 InChIKey InChI 1.03 BTTULLMSRICKGC-UHFFFAOYSA-N UW4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N" UW4 SMILES CACTVS 3.385 "CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N" UW4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)n1c(c(c(n1)c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)N" UW4 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)n1c(c(c(n1)c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)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 UW4 "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide" UW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-azanyl-1-tert-butyl-3-(2-cyclobutyloxyquinolin-6-yl)pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UW4 "Create component" 2015-03-09 RCSB UW4 "Initial release" 2015-11-25 RCSB #