data_8WM # _chem_comp.id 8WM _chem_comp.name "(2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-13 _chem_comp.pdbx_modified_date 2017-05-26 _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 478.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WM _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 5V4W _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 8WM C5 C1 C 0 1 Y N N 30.941 0.056 -4.307 -4.395 1.008 -0.182 C5 8WM 1 8WM C7 C2 C 0 1 N N N 32.281 1.143 -5.971 -2.139 0.275 -0.136 C7 8WM 2 8WM C13 C3 C 0 1 N N N 30.162 1.681 -10.267 -0.821 -4.177 1.665 C13 8WM 3 8WM C17 C4 C 0 1 N N N 30.698 3.835 -9.006 -0.777 -3.753 -0.793 C17 8WM 4 8WM C20 C5 C 0 1 Y N N 35.318 1.590 -8.946 1.811 0.659 1.298 C20 8WM 5 8WM C21 C6 C 0 1 Y N N 35.579 2.910 -8.395 2.352 0.290 -0.006 C21 8WM 6 8WM C22 C7 C 0 1 Y N N 36.653 3.802 -8.496 3.608 0.419 -0.610 C22 8WM 7 8WM C24 C8 C 0 1 Y N N 35.477 5.354 -7.080 2.753 -0.637 -2.580 C24 8WM 8 8WM C26 C9 C 0 1 Y N N 34.452 3.260 -7.625 1.296 -0.314 -0.716 C26 8WM 9 8WM F1 F1 F 0 1 N N N 31.157 -2.617 -1.626 -7.562 3.142 0.090 F1 8WM 10 8WM C2 C10 C 0 1 Y N N 30.953 -1.652 -2.537 -6.374 2.501 0.035 C2 8WM 11 8WM C3 C11 C 0 1 Y N N 29.821 -0.966 -2.684 -5.185 3.032 0.328 C3 8WM 12 8WM N4 N1 N 0 1 Y N N 29.839 -0.062 -3.638 -4.150 2.222 0.206 N4 8WM 13 8WM N6 N2 N 0 1 N N N 31.116 0.948 -5.340 -3.441 0.011 -0.363 N6 8WM 14 8WM O8 O1 O 0 1 N N N 33.287 0.544 -5.680 -1.787 1.405 0.133 O8 8WM 15 8WM C9 C12 C 0 1 N N S 32.278 2.128 -7.086 -1.120 -0.832 -0.218 C9 8WM 16 8WM C11 C13 C 0 1 N N N 31.256 1.582 -8.081 -1.488 -1.938 0.773 C11 8WM 17 8WM C12 C14 C 0 1 N N N 31.158 2.411 -9.355 -0.544 -3.127 0.585 C12 8WM 18 8WM C14 C15 C 0 1 N N N 29.868 2.550 -11.480 0.073 -5.396 1.421 C14 8WM 19 8WM O15 O2 O 0 1 N N N 29.396 3.806 -10.989 -0.172 -5.911 0.111 O15 8WM 20 8WM C16 C16 C 0 1 N N N 30.374 4.587 -10.291 0.115 -4.988 -0.942 C16 8WM 21 8WM N18 N3 N 0 1 Y N N 33.589 2.203 -7.720 0.205 -0.302 0.113 N18 8WM 22 8WM N19 N4 N 0 1 Y N N 34.149 1.215 -8.532 0.560 0.297 1.326 N19 8WM 23 8WM C23 C17 C 0 1 Y N N 36.596 5.010 -7.841 3.796 -0.042 -1.881 C23 8WM 24 8WM C25 C18 C 0 1 Y N N 34.415 4.493 -6.967 1.518 -0.774 -2.012 C25 8WM 25 8WM S27 S1 S 0 1 N N N 38.072 3.378 -9.454 4.938 1.172 0.266 S27 8WM 26 8WM O28 O3 O 0 1 N N N 39.110 3.955 -8.673 4.970 0.488 1.511 O28 8WM 27 8WM O29 O4 O 0 1 N N N 38.022 1.974 -9.683 6.034 1.103 -0.636 O29 8WM 28 8WM C30 C19 C 0 1 N N N 37.884 4.206 -11.062 4.412 2.892 0.498 C30 8WM 29 8WM C31 C20 C 0 1 N N N 39.136 4.706 -11.791 5.414 3.858 1.132 C31 8WM 30 8WM C32 C21 C 0 1 N N N 38.419 3.446 -12.282 5.092 3.961 -0.361 C32 8WM 31 8WM S33 S2 S 0 1 Y N N 32.135 -1.091 -3.715 -6.128 0.820 -0.435 S33 8WM 32 8WM H1 H1 H 0 1 N N N 29.229 1.490 -9.716 -0.604 -3.757 2.646 H1 8WM 33 8WM H2 H2 H 0 1 N N N 30.596 0.725 -10.595 -1.868 -4.478 1.620 H2 8WM 34 8WM H3 H3 H 0 1 N N N 31.501 4.359 -8.466 -1.823 -4.046 -0.888 H3 8WM 35 8WM H4 H4 H 0 1 N N N 29.800 3.786 -8.372 -0.530 -3.029 -1.569 H4 8WM 36 8WM H5 H5 H 0 1 N N N 35.979 1.024 -9.585 2.352 1.141 2.098 H5 8WM 37 8WM H6 H6 H 0 1 N N N 35.447 6.308 -6.575 2.920 -0.995 -3.585 H6 8WM 38 8WM H7 H7 H 0 1 N N N 28.953 -1.140 -2.065 -5.076 4.059 0.644 H7 8WM 39 8WM H8 H8 H 0 1 N N N 30.325 1.483 -5.638 -3.713 -0.874 -0.651 H8 8WM 40 8WM H9 H9 H 0 1 N N N 31.959 3.117 -6.725 -1.106 -1.240 -1.229 H9 8WM 41 8WM H10 H10 H 0 1 N N N 30.269 1.568 -7.596 -1.397 -1.559 1.791 H10 8WM 42 8WM H11 H11 H 0 1 N N N 31.546 0.556 -8.353 -2.515 -2.258 0.595 H11 8WM 43 8WM H12 H12 H 0 1 N N N 32.142 2.453 -9.845 0.489 -2.789 0.661 H12 8WM 44 8WM H13 H13 H 0 1 N N N 29.098 2.076 -12.107 1.119 -5.102 1.507 H13 8WM 45 8WM H14 H14 H 0 1 N N N 30.784 2.696 -12.071 -0.150 -6.164 2.161 H14 8WM 46 8WM H15 H15 H 0 1 N N N 31.280 4.697 -10.905 -0.078 -5.463 -1.904 H15 8WM 47 8WM H16 H16 H 0 1 N N N 29.968 5.582 -10.056 1.162 -4.689 -0.887 H16 8WM 48 8WM H17 H17 H 0 1 N N N 37.424 5.699 -7.916 4.765 0.057 -2.348 H17 8WM 49 8WM H18 H18 H 0 1 N N N 33.555 4.766 -6.373 0.716 -1.238 -2.566 H18 8WM 50 8WM H19 H19 H 0 1 N N N 36.949 4.777 -11.163 3.357 3.033 0.734 H19 8WM 51 8WM H20 H20 H 0 1 N N N 40.122 4.625 -11.309 5.018 4.635 1.787 H20 8WM 52 8WM H21 H21 H 0 1 N N N 39.093 5.630 -12.386 6.389 3.460 1.411 H21 8WM 53 8WM H22 H22 H 0 1 N N N 37.861 3.465 -13.230 5.856 3.630 -1.064 H22 8WM 54 8WM H23 H23 H 0 1 N N N 38.889 2.460 -12.153 4.485 4.805 -0.688 H23 8WM 55 # 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 8WM C32 C31 SING N N 1 8WM C32 C30 SING N N 2 8WM C31 C30 SING N N 3 8WM C14 O15 SING N N 4 8WM C14 C13 SING N N 5 8WM C30 S27 SING N N 6 8WM O15 C16 SING N N 7 8WM C16 C17 SING N N 8 8WM C13 C12 SING N N 9 8WM O29 S27 DOUB N N 10 8WM S27 O28 DOUB N N 11 8WM S27 C22 SING N N 12 8WM C12 C17 SING N N 13 8WM C12 C11 SING N N 14 8WM C20 N19 DOUB Y N 15 8WM C20 C21 SING Y N 16 8WM N19 N18 SING Y N 17 8WM C22 C21 DOUB Y N 18 8WM C22 C23 SING Y N 19 8WM C21 C26 SING Y N 20 8WM C11 C9 SING N N 21 8WM C23 C24 DOUB Y N 22 8WM N18 C26 SING Y N 23 8WM N18 C9 SING N N 24 8WM C26 C25 DOUB Y N 25 8WM C9 C7 SING N N 26 8WM C24 C25 SING Y N 27 8WM C7 O8 DOUB N N 28 8WM C7 N6 SING N N 29 8WM N6 C5 SING N N 30 8WM C5 S33 SING Y N 31 8WM C5 N4 DOUB Y N 32 8WM S33 C2 SING Y N 33 8WM N4 C3 SING Y N 34 8WM C3 C2 DOUB Y N 35 8WM C2 F1 SING N N 36 8WM C13 H1 SING N N 37 8WM C13 H2 SING N N 38 8WM C17 H3 SING N N 39 8WM C17 H4 SING N N 40 8WM C20 H5 SING N N 41 8WM C24 H6 SING N N 42 8WM C3 H7 SING N N 43 8WM N6 H8 SING N N 44 8WM C9 H9 SING N N 45 8WM C11 H10 SING N N 46 8WM C11 H11 SING N N 47 8WM C12 H12 SING N N 48 8WM C14 H13 SING N N 49 8WM C14 H14 SING N N 50 8WM C16 H15 SING N N 51 8WM C16 H16 SING N N 52 8WM C23 H17 SING N N 53 8WM C25 H18 SING N N 54 8WM C30 H19 SING N N 55 8WM C31 H20 SING N N 56 8WM C31 H21 SING N N 57 8WM C32 H22 SING N N 58 8WM C32 H23 SING N N 59 # 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 8WM SMILES ACDLabs 12.01 "c1(sc(F)cn1)NC(=O)C(CC2CCOCC2)n3c4c(cn3)c(ccc4)S(=O)(=O)C5CC5" 8WM InChI InChI 1.03 "InChI=1S/C21H23FN4O4S2/c22-19-12-23-21(31-19)25-20(27)17(10-13-6-8-30-9-7-13)26-16-2-1-3-18(15(16)11-24-26)32(28,29)14-4-5-14/h1-3,11-14,17H,4-10H2,(H,23,25,27)/t17-/m0/s1" 8WM InChIKey InChI 1.03 VFUKAAVEACENGY-KRWDZBQOSA-N 8WM SMILES_CANONICAL CACTVS 3.385 "Fc1sc(NC(=O)[C@H](CC2CCOCC2)n3ncc4c3cccc4[S](=O)(=O)C5CC5)nc1" 8WM SMILES CACTVS 3.385 "Fc1sc(NC(=O)[CH](CC2CCOCC2)n3ncc4c3cccc4[S](=O)(=O)C5CC5)nc1" 8WM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cnn2[C@@H](CC3CCOCC3)C(=O)Nc4ncc(s4)F)c(c1)S(=O)(=O)C5CC5" 8WM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cnn2C(CC3CCOCC3)C(=O)Nc4ncc(s4)F)c(c1)S(=O)(=O)C5CC5" # 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 8WM "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide" 8WM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(4-cyclopropylsulfonylindazol-1-yl)-~{N}-(5-fluoranyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WM "Create component" 2017-03-13 RCSB 8WM "Initial release" 2017-05-31 RCSB #