data_QLV # _chem_comp.id QLV _chem_comp.name "N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-15 _chem_comp.pdbx_modified_date 2020-06-19 _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 346.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QLV _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 6UYC _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 QLV C4 C1 C 0 1 Y N N -34.054 8.393 21.386 2.632 0.105 0.517 C4 QLV 1 QLV C5 C2 C 0 1 Y N N -35.235 9.063 21.621 3.383 -1.056 0.383 C5 QLV 2 QLV C6 C3 C 0 1 N N N -34.076 5.026 20.157 4.040 1.935 -1.788 C6 QLV 3 QLV N1 N1 N 0 1 N N N -33.909 7.081 21.867 3.261 1.329 0.773 N1 QLV 4 QLV C7 C4 C 0 1 N N N -32.531 10.686 18.875 -0.799 -1.335 -0.003 C7 QLV 5 QLV C8 C5 C 0 1 N N N -32.591 11.739 18.167 -1.573 -0.264 0.114 C8 QLV 6 QLV C9 C6 C 0 1 N N N -31.491 12.096 17.225 -3.067 -0.395 -0.029 C9 QLV 7 QLV C10 C7 C 0 1 N N N -31.912 11.876 15.778 -3.745 0.063 1.264 C10 QLV 8 QLV C11 C8 C 0 1 N N N -30.701 12.044 14.871 -5.263 -0.070 1.119 C11 QLV 9 QLV C12 C9 C 0 1 N N N -30.352 13.479 15.065 -5.742 0.801 -0.044 C12 QLV 10 QLV C13 C10 C 0 1 N N N -29.871 13.828 16.431 -5.064 0.344 -1.337 C13 QLV 11 QLV C14 C11 C 0 1 N N N -31.017 13.540 17.401 -3.546 0.476 -1.192 C14 QLV 12 QLV N N2 N 0 1 Y N N -35.591 10.188 21.015 2.804 -2.217 0.140 N QLV 13 QLV C C12 C 0 1 N N N -36.420 12.303 19.711 1.843 -4.652 -0.347 C QLV 14 QLV O O1 O 0 1 N N N -35.102 11.836 19.526 0.945 -3.546 -0.234 O QLV 15 QLV C1 C13 C 0 1 Y N N -34.761 10.719 20.155 1.494 -2.330 0.015 C1 QLV 16 QLV C2 C14 C 0 1 Y N N -33.515 10.165 19.829 0.666 -1.206 0.137 C2 QLV 17 QLV C3 C15 C 0 1 Y N N -33.197 8.968 20.468 1.249 0.038 0.388 C3 QLV 18 QLV F F1 F 0 1 N N N -31.424 14.252 14.749 -5.413 2.137 0.207 F QLV 19 QLV F1 F2 F 0 1 N N N -29.426 13.863 14.134 -7.129 0.680 -0.177 F1 QLV 20 QLV O1 O2 O 0 1 N N N -32.017 6.545 20.376 5.477 0.633 0.044 O1 QLV 21 QLV O2 O3 O 0 1 N N N -32.589 5.099 22.259 4.982 3.021 0.459 O2 QLV 22 QLV S S1 S 0 1 N N N -33.003 5.935 21.191 4.616 1.757 -0.078 S QLV 23 QLV H1 H1 H 0 1 N N N -35.916 8.644 22.347 4.457 -1.007 0.478 H1 QLV 24 QLV H2 H2 H 0 1 N N N -34.852 4.542 20.768 3.626 0.987 -2.132 H2 QLV 25 QLV H3 H3 H 0 1 N N N -34.550 5.705 19.433 3.270 2.705 -1.834 H3 QLV 26 QLV H4 H4 H 0 1 N N N -33.502 4.258 19.618 4.876 2.219 -2.426 H4 QLV 27 QLV H5 H5 H 0 1 N N N -34.835 6.705 21.894 2.903 1.926 1.448 H5 QLV 28 QLV H6 H6 H 0 1 N N N -31.635 10.095 18.759 -1.240 -2.300 -0.202 H6 QLV 29 QLV H7 H7 H 0 1 N N N -33.452 12.386 18.248 -1.132 0.702 0.313 H7 QLV 30 QLV H8 H8 H 0 1 N N N -30.636 11.436 17.430 -3.324 -1.436 -0.225 H8 QLV 31 QLV H9 H9 H 0 1 N N N -32.682 12.612 15.503 -3.404 -0.558 2.093 H9 QLV 32 QLV H10 H10 H 0 1 N N N -32.319 10.860 15.664 -3.489 1.104 1.460 H10 QLV 33 QLV H11 H11 H 0 1 N N N -30.958 11.835 13.822 -5.519 -1.111 0.923 H11 QLV 34 QLV H12 H12 H 0 1 N N N -29.875 11.388 15.184 -5.746 0.256 2.040 H12 QLV 35 QLV H13 H13 H 0 1 N N N -28.995 13.215 16.690 -5.320 -0.697 -1.533 H13 QLV 36 QLV H14 H14 H 0 1 N N N -29.599 14.893 16.474 -5.405 0.964 -2.166 H14 QLV 37 QLV H15 H15 H 0 1 N N N -30.668 13.687 18.434 -3.290 1.518 -0.996 H15 QLV 38 QLV H16 H16 H 0 1 N N N -31.852 14.226 17.195 -3.063 0.150 -2.113 H16 QLV 39 QLV H17 H17 H 0 1 N N N -36.565 13.230 19.137 2.540 -4.472 -1.165 H17 QLV 40 QLV H18 H18 H 0 1 N N N -37.132 11.540 19.362 2.398 -4.766 0.584 H18 QLV 41 QLV H19 H19 H 0 1 N N N -36.591 12.503 20.779 1.276 -5.562 -0.545 H19 QLV 42 QLV H20 H20 H 0 1 N N N -32.261 8.480 20.241 0.641 0.926 0.484 H20 QLV 43 # # 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 QLV F1 C12 SING N N 1 QLV F C12 SING N N 2 QLV C11 C12 SING N N 3 QLV C11 C10 SING N N 4 QLV C12 C13 SING N N 5 QLV C10 C9 SING N N 6 QLV C13 C14 SING N N 7 QLV C9 C14 SING N N 8 QLV C9 C8 SING N N 9 QLV C8 C7 DOUB N E 10 QLV C7 C2 SING N N 11 QLV O C SING N N 12 QLV O C1 SING N N 13 QLV C2 C1 DOUB Y N 14 QLV C2 C3 SING Y N 15 QLV C1 N SING Y N 16 QLV C6 S SING N N 17 QLV O1 S DOUB N N 18 QLV C3 C4 DOUB Y N 19 QLV N C5 DOUB Y N 20 QLV S N1 SING N N 21 QLV S O2 DOUB N N 22 QLV C4 C5 SING Y N 23 QLV C4 N1 SING N N 24 QLV C5 H1 SING N N 25 QLV C6 H2 SING N N 26 QLV C6 H3 SING N N 27 QLV C6 H4 SING N N 28 QLV N1 H5 SING N N 29 QLV C7 H6 SING N N 30 QLV C8 H7 SING N N 31 QLV C9 H8 SING N N 32 QLV C10 H9 SING N N 33 QLV C10 H10 SING N N 34 QLV C11 H11 SING N N 35 QLV C11 H12 SING N N 36 QLV C13 H13 SING N N 37 QLV C13 H14 SING N N 38 QLV C14 H15 SING N N 39 QLV C14 H16 SING N N 40 QLV C H17 SING N N 41 QLV C H18 SING N N 42 QLV C H19 SING N N 43 QLV C3 H20 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 QLV SMILES ACDLabs 12.01 "c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(F)F)c2)NS(C)(=O)=O" QLV InChI InChI 1.03 "InChI=1S/C15H20F2N2O3S/c1-22-14-12(9-13(10-18-14)19-23(2,20)21)4-3-11-5-7-15(16,17)8-6-11/h3-4,9-11,19H,5-8H2,1-2H3/b4-3+" QLV InChIKey InChI 1.03 KJXYCXXAVTYSCU-ONEGZZNKSA-N QLV SMILES_CANONICAL CACTVS 3.385 "COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F)CC2" QLV SMILES CACTVS 3.385 "COc1ncc(N[S](C)(=O)=O)cc1C=CC2CCC(F)(F)CC2" QLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cn1)NS(=O)(=O)C)/C=C/C2CCC(CC2)(F)F" QLV SMILES "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cn1)NS(=O)(=O)C)C=CC2CCC(CC2)(F)F" # # 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 QLV "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide" QLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[5-[(~{E})-2-[4,4-bis(fluoranyl)cyclohexyl]ethenyl]-6-methoxy-pyridin-3-yl]methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QLV "Create component" 2019-11-15 RCSB QLV "Initial release" 2020-06-24 RCSB ##