data_WYQ # _chem_comp.id WYQ _chem_comp.name "propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H27 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-06 _chem_comp.pdbx_modified_date 2012-02-17 _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 477.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WYQ _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 3V94 _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 WYQ C16 C16 C 0 1 N N N -15.198 -27.766 -46.922 5.515 3.178 -2.862 C16 WYQ 1 WYQ C15 C15 C 0 1 N N N -14.321 -27.921 -45.679 4.373 2.406 -2.197 C15 WYQ 2 WYQ C17 C17 C 0 1 N N N -14.754 -29.185 -44.931 3.292 2.100 -3.234 C17 WYQ 3 WYQ O6 O6 O 0 1 N N N -12.951 -28.014 -46.098 4.885 1.163 -1.649 O6 WYQ 4 WYQ C14 C14 C 0 1 N N N -12.106 -28.173 -45.043 4.265 0.674 -0.558 C14 WYQ 5 WYQ O5 O5 O 0 1 N N N -12.570 -28.235 -43.907 3.322 1.271 -0.077 O5 WYQ 6 WYQ N5 N5 N 0 1 N N N -10.803 -28.279 -45.299 4.690 -0.477 -0.000 N5 WYQ 7 WYQ S1 S1 S 0 1 N N N -9.937 -27.260 -44.368 3.928 -1.077 1.342 S1 WYQ 8 WYQ O4 O4 O 0 1 N N N -8.622 -27.794 -44.179 4.580 -2.299 1.660 O4 WYQ 9 WYQ O3 O3 O 0 1 N N N -10.586 -27.085 -43.028 3.813 0.004 2.256 O3 WYQ 10 WYQ C8 C8 C 0 1 Y N N -9.782 -25.708 -45.157 2.286 -1.500 0.863 C8 WYQ 11 WYQ C7 C7 C 0 1 Y N N -10.022 -25.600 -46.521 1.280 -0.561 0.956 C7 WYQ 12 WYQ C9 C9 C 0 1 Y N N -9.279 -24.628 -44.441 2.011 -2.772 0.389 C9 WYQ 13 WYQ C10 C10 C 0 1 Y N N -9.004 -23.432 -45.094 0.728 -3.115 0.011 C10 WYQ 14 WYQ C11 C11 C 0 1 Y N N -9.234 -23.319 -46.460 -0.296 -2.185 0.103 C11 WYQ 15 WYQ O2 O2 O 0 1 N N N -9.007 -22.146 -47.110 -1.557 -2.520 -0.268 O2 WYQ 16 WYQ C12 C12 C 0 1 N N N -8.000 -21.371 -46.441 -1.760 -3.852 -0.746 C12 WYQ 17 WYQ C13 C13 C 0 1 N N N -8.679 -20.265 -45.630 -3.233 -4.043 -1.114 C13 WYQ 18 WYQ C6 C6 C 0 1 Y N N -9.735 -24.405 -47.171 -0.020 -0.893 0.571 C6 WYQ 19 WYQ C5 C5 C 0 1 N N N -9.808 -24.335 -48.555 -1.101 0.108 0.668 C5 WYQ 20 WYQ N4 N4 N 0 1 N N N -9.045 -23.371 -49.226 -0.808 1.359 1.139 N4 WYQ 21 WYQ C4 C4 C 0 1 N N N -9.032 -23.350 -50.624 -1.777 2.295 1.239 C4 WYQ 22 WYQ O1 O1 O 0 1 N N N -8.357 -22.516 -51.224 -1.526 3.412 1.657 O1 WYQ 23 WYQ N3 N3 N 0 1 N N N -10.529 -25.231 -49.242 -2.313 -0.227 0.296 N3 WYQ 24 WYQ C2 C2 C 0 1 Y N N -10.529 -25.226 -50.583 -3.332 0.653 0.366 C2 WYQ 25 WYQ C3 C3 C 0 1 Y N N -9.790 -24.299 -51.301 -3.091 1.947 0.846 C3 WYQ 26 WYQ N2 N2 N 0 1 Y N N -10.014 -24.567 -52.585 -4.283 2.614 0.810 N2 WYQ 27 WYQ C18 C18 C 0 1 N N N -9.480 -23.886 -53.592 -4.506 4.004 1.217 C18 WYQ 28 WYQ N1 N1 N 0 1 Y N N -10.783 -25.521 -52.733 -5.255 1.734 0.316 N1 WYQ 29 WYQ C1 C1 C 0 1 Y N N -11.157 -25.997 -51.549 -4.701 0.582 0.047 C1 WYQ 30 WYQ C19 C19 C 0 1 N N N -12.092 -27.183 -51.305 -5.413 -0.627 -0.503 C19 WYQ 31 WYQ C20 C20 C 0 1 N N N -11.409 -28.488 -51.714 -5.377 -0.588 -2.032 C20 WYQ 32 WYQ C21 C21 C 0 1 N N N -11.213 -29.396 -50.498 -6.100 -1.816 -2.590 C21 WYQ 33 WYQ H1 H1 H 0 1 N N N -14.899 -26.861 -47.472 5.130 4.112 -3.273 H1 WYQ 34 WYQ H2 H2 H 0 1 N N N -15.074 -28.646 -47.570 6.285 3.396 -2.123 H2 WYQ 35 WYQ H3 H3 H 0 1 N N N -16.252 -27.680 -46.619 5.941 2.576 -3.665 H3 WYQ 36 WYQ H4 H4 H 0 1 N N N -14.465 -27.048 -45.025 3.947 3.008 -1.395 H4 WYQ 37 WYQ H5 H5 H 0 1 N N N -14.132 -29.311 -44.033 2.479 1.550 -2.760 H5 WYQ 38 WYQ H6 H6 H 0 1 N N N -15.810 -29.093 -44.636 2.908 3.033 -3.646 H6 WYQ 39 WYQ H7 H7 H 0 1 N N N -14.632 -30.059 -45.587 3.718 1.498 -4.037 H7 WYQ 40 WYQ H8 H8 H 0 1 N N N -10.408 -28.902 -45.974 5.443 -0.953 -0.384 H8 WYQ 41 WYQ H9 H9 H 0 1 N N N -10.428 -26.436 -47.071 1.498 0.430 1.326 H9 WYQ 42 WYQ H10 H10 H 0 1 N N N -9.102 -24.718 -43.379 2.806 -3.500 0.315 H10 WYQ 43 WYQ H11 H11 H 0 1 N N N -8.612 -22.592 -44.540 0.521 -4.109 -0.357 H11 WYQ 44 WYQ H12 H12 H 0 1 N N N -7.422 -22.020 -45.767 -1.141 -4.020 -1.627 H12 WYQ 45 WYQ H13 H13 H 0 1 N N N -7.326 -20.922 -47.185 -1.485 -4.563 0.033 H13 WYQ 46 WYQ H14 H14 H 0 1 N N N -7.914 -19.666 -45.114 -3.852 -3.874 -0.233 H14 WYQ 47 WYQ H15 H15 H 0 1 N N N -9.257 -19.618 -46.306 -3.508 -3.331 -1.892 H15 WYQ 48 WYQ H16 H16 H 0 1 N N N -9.354 -20.716 -44.888 -3.388 -5.058 -1.478 H16 WYQ 49 WYQ H17 H17 H 0 1 N N N -8.513 -22.701 -48.708 0.101 1.574 1.403 H17 WYQ 50 WYQ H18 H18 H 0 1 N N N -9.831 -24.306 -54.546 -4.358 4.661 0.360 H18 WYQ 51 WYQ H19 H19 H 0 1 N N N -9.783 -22.831 -53.523 -5.525 4.115 1.588 H19 WYQ 52 WYQ H20 H20 H 0 1 N N N -8.383 -23.956 -53.541 -3.802 4.270 2.004 H20 WYQ 53 WYQ H21 H21 H 0 1 N N N -12.351 -27.228 -50.237 -4.918 -1.531 -0.150 H21 WYQ 54 WYQ H22 H22 H 0 1 N N N -13.008 -27.051 -51.899 -6.449 -0.624 -0.164 H22 WYQ 55 WYQ H23 H23 H 0 1 N N N -12.034 -29.007 -52.456 -5.872 0.317 -2.385 H23 WYQ 56 WYQ H24 H24 H 0 1 N N N -10.428 -28.260 -52.157 -4.341 -0.591 -2.371 H24 WYQ 57 WYQ H25 H25 H 0 1 N N N -10.721 -30.329 -50.812 -5.605 -2.720 -2.238 H25 WYQ 58 WYQ H26 H26 H 0 1 N N N -10.586 -28.883 -49.755 -7.136 -1.813 -2.251 H26 WYQ 59 WYQ H27 H27 H 0 1 N N N -12.192 -29.630 -50.053 -6.074 -1.788 -3.680 H27 WYQ 60 # 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 WYQ C16 C15 SING N N 1 WYQ C15 C17 SING N N 2 WYQ O6 C15 SING N N 3 WYQ O6 C14 SING N N 4 WYQ C14 O5 DOUB N N 5 WYQ N5 C14 SING N N 6 WYQ N5 S1 SING N N 7 WYQ S1 O4 DOUB N N 8 WYQ S1 O3 DOUB N N 9 WYQ C8 C9 DOUB Y N 10 WYQ C8 S1 SING N N 11 WYQ C7 C8 SING Y N 12 WYQ C10 C9 SING Y N 13 WYQ C11 C10 DOUB Y N 14 WYQ O2 C11 SING N N 15 WYQ O2 C12 SING N N 16 WYQ C12 C13 SING N N 17 WYQ C6 C7 DOUB Y N 18 WYQ C6 C11 SING Y N 19 WYQ C5 C6 SING N N 20 WYQ N4 C5 SING N N 21 WYQ C4 N4 SING N N 22 WYQ O1 C4 DOUB N N 23 WYQ N3 C5 DOUB N N 24 WYQ C2 N3 SING N N 25 WYQ C3 C4 SING N N 26 WYQ C3 C2 DOUB Y N 27 WYQ N2 C3 SING Y N 28 WYQ C18 N2 SING N N 29 WYQ N1 N2 SING Y N 30 WYQ N1 C1 DOUB Y N 31 WYQ C1 C19 SING N N 32 WYQ C1 C2 SING Y N 33 WYQ C20 C19 SING N N 34 WYQ C20 C21 SING N N 35 WYQ C16 H1 SING N N 36 WYQ C16 H2 SING N N 37 WYQ C16 H3 SING N N 38 WYQ C15 H4 SING N N 39 WYQ C17 H5 SING N N 40 WYQ C17 H6 SING N N 41 WYQ C17 H7 SING N N 42 WYQ N5 H8 SING N N 43 WYQ C7 H9 SING N N 44 WYQ C9 H10 SING N N 45 WYQ C10 H11 SING N N 46 WYQ C12 H12 SING N N 47 WYQ C12 H13 SING N N 48 WYQ C13 H14 SING N N 49 WYQ C13 H15 SING N N 50 WYQ C13 H16 SING N N 51 WYQ N4 H17 SING N N 52 WYQ C18 H18 SING N N 53 WYQ C18 H19 SING N N 54 WYQ C18 H20 SING N N 55 WYQ C19 H21 SING N N 56 WYQ C19 H22 SING N N 57 WYQ C20 H23 SING N N 58 WYQ C20 H24 SING N N 59 WYQ C21 H25 SING N N 60 WYQ C21 H26 SING N N 61 WYQ C21 H27 SING N N 62 # 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 WYQ SMILES ACDLabs 12.01 "O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c(OCC)cc3" WYQ InChI InChI 1.03 "InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)" WYQ InChIKey InChI 1.03 RGTRFWTZGHUUBF-UHFFFAOYSA-N WYQ SMILES_CANONICAL CACTVS 3.370 "CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NC(=O)OC(C)C" WYQ SMILES CACTVS 3.370 "CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)NC(=O)OC(C)C" WYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)OC(C)C" WYQ SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)OC(C)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 WYQ "SYSTEMATIC NAME" ACDLabs 12.01 "propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate" WYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxidanylidene-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WYQ "Create component" 2012-01-06 RCSB #