data_2WZ # _chem_comp.id 2WZ _chem_comp.name "N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 Cl F N4 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-24 _chem_comp.pdbx_modified_date 2015-05-08 _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 547.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WZ _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 4PX5 _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 2WZ CL1 CL1 CL 0 0 N N N 42.753 -22.948 -15.608 1.265 -1.337 1.607 CL1 2WZ 1 2WZ C4 C4 C 0 1 Y N N 43.573 -21.412 -15.433 2.349 0.006 1.790 C4 2WZ 2 2WZ C5 C5 C 0 1 Y N N 44.566 -21.041 -16.337 2.804 0.370 3.043 C5 2WZ 3 2WZ N2 N2 N 0 1 Y N N 45.192 -19.889 -16.242 3.629 1.389 3.195 N2 2WZ 4 2WZ C6 C6 C 0 1 Y N N 44.872 -19.017 -15.308 4.053 2.099 2.161 C6 2WZ 5 2WZ N4 N4 N 0 1 N N N 45.512 -17.867 -15.201 4.924 3.166 2.368 N4 2WZ 6 2WZ C7 C7 C 0 1 Y N N 43.879 -19.311 -14.391 3.636 1.789 0.869 C7 2WZ 7 2WZ F1 F1 F 0 1 N N N 43.622 -18.389 -13.432 4.071 2.516 -0.184 F1 2WZ 8 2WZ C2 C2 C 0 1 Y N N 43.240 -20.518 -14.440 2.774 0.722 0.678 C2 2WZ 9 2WZ C1 C1 C 0 1 N N R 42.115 -20.840 -13.444 2.304 0.350 -0.704 C1 2WZ 10 2WZ N1 N1 N 0 1 N N N 42.526 -20.532 -12.051 2.385 -1.104 -0.872 N1 2WZ 11 2WZ S2 S2 S 0 1 N N N 42.504 -21.714 -10.994 3.722 -1.783 -1.574 S2 2WZ 12 2WZ O2 O2 O 0 1 N N N 43.269 -21.308 -9.821 3.440 -3.175 -1.591 O2 2WZ 13 2WZ O3 O3 O 0 1 N N N 43.160 -22.936 -11.556 3.892 -1.055 -2.782 O3 2WZ 14 2WZ C23 C23 C 0 1 N N N 40.853 -21.829 -10.323 5.072 -1.422 -0.418 C23 2WZ 15 2WZ C24 C24 C 0 1 N N N 40.639 -23.295 -10.215 6.470 -1.926 -0.784 C24 2WZ 16 2WZ C25 C25 C 0 1 N N N 39.807 -22.455 -11.221 5.685 -2.599 0.343 C25 2WZ 17 2WZ C3 C3 C 0 1 Y N N 40.840 -20.170 -13.858 0.877 0.798 -0.887 C3 2WZ 18 2WZ C10 C10 C 0 1 Y N N 40.070 -19.343 -13.078 0.518 1.894 -1.525 C10 2WZ 19 2WZ S1 S1 S 0 1 Y N N 40.079 -20.432 -15.378 -0.518 -0.076 -0.285 S1 2WZ 20 2WZ C8 C8 C 0 1 Y N N 38.730 -19.476 -15.003 -1.632 1.121 -0.933 C8 2WZ 21 2WZ C9 C9 C 0 1 Y N N 38.892 -18.955 -13.696 -0.916 2.129 -1.580 C9 2WZ 22 2WZ C14 C14 C 0 1 Y N N 37.921 -18.055 -13.203 -1.624 3.197 -2.175 C14 2WZ 23 2WZ C13 C13 C 0 1 Y N N 36.799 -17.788 -13.961 -2.994 3.243 -2.119 C13 2WZ 24 2WZ C12 C12 C 0 1 Y N N 36.651 -18.369 -15.220 -3.708 2.244 -1.477 C12 2WZ 25 2WZ C11 C11 C 0 1 Y N N 37.615 -19.230 -15.738 -3.039 1.182 -0.887 C11 2WZ 26 2WZ C15 C15 C 0 1 Y N N 37.496 -19.812 -17.015 -3.805 0.114 -0.201 C15 2WZ 27 2WZ C19 C19 C 0 1 Y N N 36.428 -19.527 -17.903 -5.196 0.183 -0.153 C19 2WZ 28 2WZ N3 N3 N 0 1 Y N N 38.412 -20.699 -17.403 -3.160 -0.903 0.358 N3 2WZ 29 2WZ C16 C16 C 0 1 Y N N 38.364 -21.252 -18.606 -3.804 -1.872 0.976 C16 2WZ 30 2WZ C17 C17 C 0 1 Y N N 37.355 -21.017 -19.535 -5.184 -1.864 1.065 C17 2WZ 31 2WZ C18 C18 C 0 1 Y N N 36.335 -20.157 -19.148 -5.897 -0.822 0.490 C18 2WZ 32 2WZ C20 C20 C 0 1 N N N 35.158 -19.891 -20.114 -7.402 -0.783 0.569 C20 2WZ 33 2WZ C21 C21 C 0 1 N N N 35.517 -18.821 -21.088 -7.947 -2.211 0.619 C21 2WZ 34 2WZ C22 C22 C 0 1 N N N 34.788 -21.200 -20.840 -7.827 -0.031 1.832 C22 2WZ 35 2WZ O1 O1 O 0 1 N N N 34.033 -19.430 -19.392 -7.922 -0.114 -0.582 O1 2WZ 36 2WZ H1 H1 H 0 1 N N N 44.828 -21.718 -17.137 2.479 -0.186 3.910 H1 2WZ 37 2WZ H2 H2 H 0 1 N N N 46.217 -17.810 -15.908 5.217 3.385 3.266 H2 2WZ 38 2WZ H3 H3 H 0 1 N N N 44.864 -17.113 -15.314 5.237 3.689 1.614 H3 2WZ 39 2WZ H4 H4 H 0 1 N N N 41.944 -21.925 -13.502 2.936 0.837 -1.447 H4 2WZ 40 2WZ H5 H5 H 0 1 N N N 43.462 -20.182 -12.087 1.655 -1.668 -0.573 H5 2WZ 41 2WZ H6 H6 H 0 1 N N N 40.592 -21.125 -9.519 5.002 -0.467 0.104 H6 2WZ 42 2WZ H7 H7 H 0 1 N N N 40.158 -23.717 -9.320 6.578 -2.474 -1.719 H7 2WZ 43 2WZ H8 H8 H 0 1 N N N 41.407 -23.992 -10.582 7.319 -1.303 -0.504 H8 2WZ 44 2WZ H9 H9 H 0 1 N N N 38.738 -22.271 -11.040 6.017 -2.419 1.366 H9 2WZ 45 2WZ H10 H10 H 0 1 N N N 39.986 -22.546 -12.303 5.276 -3.591 0.149 H10 2WZ 46 2WZ H11 H11 H 0 1 N N N 40.353 -19.027 -12.085 1.235 2.567 -1.973 H11 2WZ 47 2WZ H12 H12 H 0 1 N N N 38.055 -17.580 -12.242 -1.082 3.983 -2.679 H12 2WZ 48 2WZ H13 H13 H 0 1 N N N 36.034 -17.128 -13.578 -3.521 4.066 -2.580 H13 2WZ 49 2WZ H14 H14 H 0 1 N N N 35.771 -18.147 -15.805 -4.786 2.291 -1.439 H14 2WZ 50 2WZ H15 H15 H 0 1 N N N 35.673 -18.811 -17.613 -5.720 1.009 -0.612 H15 2WZ 51 2WZ H16 H16 H 0 1 N N N 39.159 -21.928 -18.883 -3.246 -2.683 1.419 H16 2WZ 52 2WZ H17 H17 H 0 1 N N N 37.364 -21.481 -20.510 -5.701 -2.664 1.574 H17 2WZ 53 2WZ H18 H18 H 0 1 N N N 35.776 -17.901 -20.544 -7.644 -2.747 -0.281 H18 2WZ 54 2WZ H19 H19 H 0 1 N N N 36.379 -19.146 -21.689 -7.550 -2.722 1.496 H19 2WZ 55 2WZ H20 H20 H 0 1 N N N 34.661 -18.626 -21.751 -9.035 -2.183 0.675 H20 2WZ 56 2WZ H21 H21 H 0 1 N N N 34.528 -21.970 -20.099 -8.915 -0.002 1.889 H21 2WZ 57 2WZ H22 H22 H 0 1 N N N 33.927 -21.022 -21.501 -7.430 -0.541 2.710 H22 2WZ 58 2WZ H23 H23 H 0 1 N N N 35.645 -21.542 -21.439 -7.438 0.987 1.797 H23 2WZ 59 2WZ H24 H24 H 0 1 N N N 33.772 -20.087 -18.758 -7.617 0.799 -0.677 H24 2WZ 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 2WZ C21 C20 SING N N 1 2WZ C22 C20 SING N N 2 2WZ C20 O1 SING N N 3 2WZ C20 C18 SING N N 4 2WZ C17 C18 DOUB Y N 5 2WZ C17 C16 SING Y N 6 2WZ C18 C19 SING Y N 7 2WZ C16 N3 DOUB Y N 8 2WZ C19 C15 DOUB Y N 9 2WZ N3 C15 SING Y N 10 2WZ C15 C11 SING N N 11 2WZ C5 N2 DOUB Y N 12 2WZ C5 C4 SING Y N 13 2WZ N2 C6 SING Y N 14 2WZ C11 C12 DOUB Y N 15 2WZ C11 C8 SING Y N 16 2WZ CL1 C4 SING N N 17 2WZ C4 C2 DOUB Y N 18 2WZ S1 C8 SING Y N 19 2WZ S1 C3 SING Y N 20 2WZ C6 N4 SING N N 21 2WZ C6 C7 DOUB Y N 22 2WZ C12 C13 SING Y N 23 2WZ C8 C9 DOUB Y N 24 2WZ C2 C7 SING Y N 25 2WZ C2 C1 SING N N 26 2WZ C7 F1 SING N N 27 2WZ C13 C14 DOUB Y N 28 2WZ C3 C1 SING N N 29 2WZ C3 C10 DOUB Y N 30 2WZ C9 C14 SING Y N 31 2WZ C9 C10 SING Y N 32 2WZ C1 N1 SING N N 33 2WZ N1 S2 SING N N 34 2WZ O3 S2 DOUB N N 35 2WZ C25 C23 SING N N 36 2WZ C25 C24 SING N N 37 2WZ S2 C23 SING N N 38 2WZ S2 O2 DOUB N N 39 2WZ C23 C24 SING N N 40 2WZ C5 H1 SING N N 41 2WZ N4 H2 SING N N 42 2WZ N4 H3 SING N N 43 2WZ C1 H4 SING N N 44 2WZ N1 H5 SING N N 45 2WZ C23 H6 SING N N 46 2WZ C24 H7 SING N N 47 2WZ C24 H8 SING N N 48 2WZ C25 H9 SING N N 49 2WZ C25 H10 SING N N 50 2WZ C10 H11 SING N N 51 2WZ C14 H12 SING N N 52 2WZ C13 H13 SING N N 53 2WZ C12 H14 SING N N 54 2WZ C19 H15 SING N N 55 2WZ C16 H16 SING N N 56 2WZ C17 H17 SING N N 57 2WZ C21 H18 SING N N 58 2WZ C21 H19 SING N N 59 2WZ C21 H20 SING N N 60 2WZ C22 H21 SING N N 61 2WZ C22 H22 SING N N 62 2WZ C22 H23 SING N N 63 2WZ O1 H24 SING N N 64 # 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 2WZ SMILES ACDLabs 12.01 "Fc1c(ncc(Cl)c1C(c3sc2c(cccc2c3)c4nccc(c4)C(O)(C)C)NS(=O)(=O)C5CC5)N" 2WZ InChI InChI 1.03 "InChI=1S/C25H24ClFN4O3S2/c1-25(2,32)14-8-9-29-18(11-14)16-5-3-4-13-10-19(35-23(13)16)22(31-36(33,34)15-6-7-15)20-17(26)12-30-24(28)21(20)27/h3-5,8-12,15,22,31-32H,6-7H2,1-2H3,(H2,28,30)/t22-/m0/s1" 2WZ InChIKey InChI 1.03 FBKAQPKUCXZNGQ-QFIPXVFZSA-N 2WZ SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[C@H](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl" 2WZ SMILES CACTVS 3.385 "CC(C)(O)c1ccnc(c1)c2cccc3cc(sc23)[CH](N[S](=O)(=O)C4CC4)c5c(F)c(N)ncc5Cl" 2WZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)[C@@H](c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O" 2WZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(c1ccnc(c1)c2cccc3c2sc(c3)C(c4c(cnc(c4F)N)Cl)NS(=O)(=O)C5CC5)O" # 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 2WZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(R)-(2-amino-5-chloro-3-fluoropyridin-4-yl){7-[4-(2-hydroxypropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl}methyl]cyclopropanesulfonamide" 2WZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(R)-(2-azanyl-5-chloranyl-3-fluoranyl-pyridin-4-yl)-[7-[4-(2-oxidanylpropan-2-yl)pyridin-2-yl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2WZ "Create component" 2014-03-24 RCSB 2WZ "Initial release" 2015-05-13 RCSB #