data_2UW # _chem_comp.id 2UW _chem_comp.name "(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 Cl F3 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-13 _chem_comp.pdbx_modified_date 2014-07-25 _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 463.882 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UW _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 4OP1 _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 2UW C16 C16 C 0 1 Y N N -40.195 28.258 15.748 -5.642 -0.837 -1.091 C16 2UW 1 2UW C15 C15 C 0 1 Y N N -39.549 29.464 15.845 -6.340 -1.974 -0.724 C15 2UW 2 2UW C14 C14 C 0 1 Y N N -38.507 29.729 14.996 -6.448 -2.295 0.626 C14 2UW 3 2UW N3 N3 N 0 1 N N N -37.922 30.910 15.110 -7.146 -3.434 1.009 N3 2UW 4 2UW N2 N2 N 0 1 Y N N -38.110 28.820 14.068 -5.891 -1.525 1.548 N2 2UW 5 2UW C13 C13 C 0 1 Y N N -38.711 27.630 13.989 -5.220 -0.435 1.227 C13 2UW 6 2UW C12 C12 C 0 1 Y N N -39.790 27.331 14.809 -5.070 -0.060 -0.093 C12 2UW 7 2UW S2 S2 S 0 1 N N N -40.568 25.779 14.753 -4.171 1.398 -0.507 S2 2UW 8 2UW O2 O2 O 0 1 N N N -41.998 25.934 14.935 -4.640 1.810 -1.783 O2 2UW 9 2UW O3 O3 O 0 1 N N N -40.108 25.295 13.451 -4.210 2.233 0.643 O3 2UW 10 2UW C1 C1 C 0 1 Y N N -40.013 24.864 16.030 -2.486 0.928 -0.724 C1 2UW 11 2UW S1 S1 S 0 1 Y N N -38.436 24.224 16.149 -1.272 0.901 0.548 S1 2UW 12 2UW C2 C2 C 0 1 Y N N -40.752 24.581 17.117 -1.941 0.534 -1.878 C2 2UW 13 2UW C4 C4 C 0 1 Y N N -40.057 23.856 18.017 -0.601 0.213 -1.812 C4 2UW 14 2UW C3 C3 C 0 1 Y N N -38.782 23.537 17.667 -0.050 0.346 -0.589 C3 2UW 15 2UW C5 C5 C 0 1 Y N N -37.850 22.809 18.415 1.361 0.065 -0.254 C5 2UW 16 2UW C9 C9 C 0 1 Y N N -36.577 22.450 17.918 2.013 0.841 0.708 C9 2UW 17 2UW C8 C8 C 0 1 Y N N -35.701 21.746 18.745 3.336 0.564 1.010 C8 2UW 18 2UW CL1 CL1 CL 0 0 N N N -36.040 22.846 16.277 1.177 2.132 1.513 CL1 2UW 19 2UW N1 N1 N 0 1 Y N N -38.191 22.476 19.683 2.000 -0.926 -0.867 N1 2UW 20 2UW C6 C6 C 0 1 Y N N -37.352 21.805 20.477 3.258 -1.208 -0.596 C6 2UW 21 2UW C7 C7 C 0 1 Y N N -36.092 21.404 20.030 3.965 -0.477 0.341 C7 2UW 22 2UW C10 C10 C 0 1 N N S -35.125 20.663 20.935 5.404 -0.812 0.638 C10 2UW 23 2UW C17 C17 C 0 1 N N N -35.730 19.528 21.678 6.262 -0.509 -0.592 C17 2UW 24 2UW F2 F2 F 0 1 N N N -36.508 20.107 22.573 7.612 -0.701 -0.277 F2 2UW 25 2UW F3 F3 F 0 1 N N N -36.421 18.717 20.914 5.900 -1.368 -1.635 F3 2UW 26 2UW F1 F1 F 0 1 N N N -34.699 18.886 22.203 6.059 0.817 -0.988 F1 2UW 27 2UW C11 C11 C 0 1 N N N -34.600 21.610 22.026 5.520 -2.296 0.989 C11 2UW 28 2UW O1 O1 O 0 1 N N N -34.117 20.097 20.149 5.858 -0.024 1.741 O1 2UW 29 2UW H1 H1 H 0 1 N N N -41.021 28.034 16.407 -5.542 -0.563 -2.131 H1 2UW 30 2UW H2 H2 H 0 1 N N N -39.857 30.194 16.579 -6.795 -2.603 -1.474 H2 2UW 31 2UW H3 H3 H 0 1 N N N -37.192 30.988 14.431 -7.555 -4.001 0.337 H3 2UW 32 2UW H4 H4 H 0 1 N N N -38.597 31.632 14.958 -7.224 -3.662 1.949 H4 2UW 33 2UW H5 H5 H 0 1 N N N -38.355 26.895 13.282 -4.780 0.169 2.007 H5 2UW 34 2UW H6 H6 H 0 1 N N N -41.776 24.896 17.253 -2.507 0.470 -2.796 H6 2UW 35 2UW H7 H7 H 0 1 N N N -40.487 23.547 18.959 -0.039 -0.121 -2.672 H7 2UW 36 2UW H8 H8 H 0 1 N N N -34.721 21.468 18.385 3.866 1.146 1.748 H8 2UW 37 2UW H9 H9 H 0 1 N N N -37.655 21.568 21.486 3.745 -2.021 -1.114 H9 2UW 38 2UW H10 H10 H 0 1 N N N -33.900 21.067 22.678 5.174 -2.897 0.148 H10 2UW 39 2UW H11 H11 H 0 1 N N N -34.080 22.458 21.556 6.561 -2.538 1.204 H11 2UW 40 2UW H12 H12 H 0 1 N N N -35.444 21.983 22.625 4.909 -2.511 1.865 H12 2UW 41 2UW H13 H13 H 0 1 N N N -33.505 19.630 20.706 5.812 0.929 1.588 H13 2UW 42 # 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 2UW O3 S2 DOUB N N 1 2UW C13 N2 DOUB Y N 2 2UW C13 C12 SING Y N 3 2UW N2 C14 SING Y N 4 2UW S2 C12 SING N N 5 2UW S2 O2 DOUB N N 6 2UW S2 C1 SING N N 7 2UW C12 C16 DOUB Y N 8 2UW C14 N3 SING N N 9 2UW C14 C15 DOUB Y N 10 2UW C16 C15 SING Y N 11 2UW C1 S1 SING Y N 12 2UW C1 C2 DOUB Y N 13 2UW S1 C3 SING Y N 14 2UW CL1 C9 SING N N 15 2UW C2 C4 SING Y N 16 2UW C3 C4 DOUB Y N 17 2UW C3 C5 SING N N 18 2UW C9 C5 DOUB Y N 19 2UW C9 C8 SING Y N 20 2UW C5 N1 SING Y N 21 2UW C8 C7 DOUB Y N 22 2UW N1 C6 DOUB Y N 23 2UW C7 C6 SING Y N 24 2UW C7 C10 SING N N 25 2UW O1 C10 SING N N 26 2UW F3 C17 SING N N 27 2UW C10 C17 SING N N 28 2UW C10 C11 SING N N 29 2UW C17 F1 SING N N 30 2UW C17 F2 SING N N 31 2UW C16 H1 SING N N 32 2UW C15 H2 SING N N 33 2UW N3 H3 SING N N 34 2UW N3 H4 SING N N 35 2UW C13 H5 SING N N 36 2UW C2 H6 SING N N 37 2UW C4 H7 SING N N 38 2UW C8 H8 SING N N 39 2UW C6 H9 SING N N 40 2UW C11 H10 SING N N 41 2UW C11 H11 SING N N 42 2UW C11 H12 SING N N 43 2UW O1 H13 SING N N 44 # 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 2UW SMILES ACDLabs 12.01 "O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N" 2UW InChI InChI 1.03 "InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1" 2UW InChIKey InChI 1.03 KMKJDWRQGUEOJR-INIZCTEOSA-N 2UW SMILES_CANONICAL CACTVS 3.385 "C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F" 2UW SMILES CACTVS 3.385 "C[C](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F" 2UW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O" 2UW SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)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 2UW "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol" 2UW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[6-[5-(6-azanylpyridin-3-yl)sulfonylthiophen-2-yl]-5-chloranyl-pyridin-3-yl]-1,1,1-tris(fluoranyl)propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2UW "Create component" 2014-02-13 RCSB 2UW "Initial release" 2014-07-30 RCSB #