data_JVY # _chem_comp.id JVY _chem_comp.name "N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-05 _chem_comp.pdbx_modified_date 2019-01-18 _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 371.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVY _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 6MO9 _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 JVY C01 C1 C 0 1 Y N N 112.063 8.058 14.946 0.850 -2.173 0.743 C01 JVY 1 JVY C02 C2 C 0 1 Y N N 112.870 8.490 13.900 1.985 -1.349 0.792 C02 JVY 2 JVY C03 C3 C 0 1 Y N N 112.980 7.760 12.715 1.987 -0.149 0.105 C03 JVY 3 JVY C04 C4 C 0 1 Y N N 112.274 6.571 12.557 0.867 0.251 -0.639 C04 JVY 4 JVY C05 C5 C 0 1 Y N N 111.454 6.107 13.595 -0.243 -0.531 -0.699 C05 JVY 5 JVY C06 C6 C 0 1 Y N N 111.339 6.842 14.815 -0.277 -1.754 -0.008 C06 JVY 6 JVY C07 C7 C 0 1 Y N N 113.821 8.239 11.643 3.186 0.724 0.156 C07 JVY 7 JVY S08 S1 S 0 1 N N N 110.606 4.558 13.316 -1.639 -0.009 -1.639 S08 JVY 8 JVY N09 N1 N 0 1 N N N 108.954 4.905 13.472 -2.890 0.211 -0.576 N09 JVY 9 JVY O10 O1 O 0 1 N N N 110.977 3.703 14.417 -1.319 1.276 -2.153 O10 JVY 10 JVY O11 O2 O 0 1 N N N 110.879 4.099 11.972 -2.002 -1.109 -2.463 O11 JVY 11 JVY C12 C8 C 0 1 Y N N 114.739 7.475 10.954 4.437 0.470 -0.332 C12 JVY 12 JVY O13 O3 O 0 1 Y N N 115.340 8.257 10.008 5.176 1.551 -0.050 O13 JVY 13 JVY N14 N2 N 0 1 Y N N 114.825 9.544 10.063 4.535 2.395 0.530 N14 JVY 14 JVY C15 C9 C 0 1 Y N N 113.913 9.523 11.050 3.303 2.026 0.718 C15 JVY 15 JVY C16 C10 C 0 1 N N N 113.154 10.739 11.408 2.217 2.816 1.402 C16 JVY 16 JVY C17 C11 C 0 1 N N N 115.171 6.068 11.033 4.894 -0.777 -1.044 C17 JVY 17 JVY C18 C12 C 0 1 N N N 108.257 5.787 12.519 -2.808 1.257 0.446 C18 JVY 18 JVY C19 C13 C 0 1 N N N 106.865 5.214 12.231 -3.579 2.510 -0.016 C19 JVY 19 JVY C20 C14 C 0 1 N N N 105.907 6.409 12.293 -4.975 2.359 0.637 C20 JVY 20 JVY C21 C15 C 0 1 N N N 106.785 7.648 12.426 -4.640 1.760 2.025 C21 JVY 21 JVY C22 C16 C 0 1 N N N 107.990 7.130 13.195 -3.483 0.780 1.744 C22 JVY 22 JVY N23 N3 N 0 1 Y N N 112.023 8.836 16.044 0.819 -3.340 1.396 N23 JVY 23 JVY C24 C17 C 0 1 Y N N 111.255 8.451 17.087 -0.237 -4.115 1.356 C24 JVY 24 JVY C25 C18 C 0 1 Y N N 110.505 7.293 17.083 -1.375 -3.766 0.632 C25 JVY 25 JVY C26 C19 C 0 1 Y N N 110.546 6.490 15.942 -1.412 -2.584 -0.053 C26 JVY 26 JVY H1 H1 H 0 1 N N N 113.424 9.411 14.006 2.851 -1.650 1.363 H1 JVY 27 JVY H2 H2 H 0 1 N N N 112.358 6.008 11.639 0.886 1.192 -1.168 H2 JVY 28 JVY H3 H3 H 0 1 N N N 108.837 5.318 14.375 -3.678 -0.353 -0.631 H3 JVY 29 JVY H4 H4 H 0 1 N N N 113.467 11.571 10.760 1.692 3.426 0.666 H4 JVY 30 JVY H5 H5 H 0 1 N N N 112.078 10.553 11.272 1.512 2.132 1.875 H5 JVY 31 JVY H6 H6 H 0 1 N N N 113.352 10.998 12.459 2.660 3.462 2.160 H6 JVY 32 JVY H7 H7 H 0 1 N N N 115.946 5.879 10.275 4.738 -0.661 -2.116 H7 JVY 33 JVY H8 H8 H 0 1 N N N 115.580 5.866 12.034 5.954 -0.941 -0.847 H8 JVY 34 JVY H9 H9 H 0 1 N N N 114.310 5.409 10.849 4.322 -1.632 -0.684 H9 JVY 35 JVY H10 H10 H 0 1 N N N 108.829 5.919 11.589 -1.765 1.509 0.639 H10 JVY 36 JVY H11 H11 H 0 1 N N N 106.594 4.465 12.989 -3.086 3.414 0.341 H11 JVY 37 JVY H12 H12 H 0 1 N N N 106.839 4.752 11.233 -3.665 2.525 -1.103 H12 JVY 38 JVY H13 H13 H 0 1 N N N 105.305 6.464 11.374 -5.459 3.331 0.742 H13 JVY 39 JVY H14 H14 H 0 1 N N N 105.240 6.319 13.163 -5.599 1.676 0.061 H14 JVY 40 JVY H15 H15 H 0 1 N N N 107.081 8.031 11.438 -4.319 2.543 2.711 H15 JVY 41 JVY H16 H16 H 0 1 N N N 106.268 8.441 12.987 -5.502 1.227 2.428 H16 JVY 42 JVY H17 H17 H 0 1 N N N 108.851 7.807 13.089 -3.872 -0.230 1.613 H17 JVY 43 JVY H18 H18 H 0 1 N N N 107.755 6.999 14.262 -2.768 0.801 2.567 H18 JVY 44 JVY H19 H19 H 0 1 N N N 111.227 9.079 17.965 -0.225 -5.050 1.897 H19 JVY 45 JVY H20 H20 H 0 1 N N N 109.904 7.016 17.937 -2.230 -4.426 0.617 H20 JVY 46 JVY H21 H21 H 0 1 N N N 109.963 5.581 15.914 -2.286 -2.300 -0.621 H21 JVY 47 # 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 JVY O13 N14 SING Y N 1 JVY O13 C12 SING Y N 2 JVY N14 C15 DOUB Y N 3 JVY C12 C17 SING N N 4 JVY C12 C07 DOUB Y N 5 JVY C15 C16 SING N N 6 JVY C15 C07 SING Y N 7 JVY C07 C03 SING N N 8 JVY O11 S08 DOUB N N 9 JVY C19 C20 SING N N 10 JVY C19 C18 SING N N 11 JVY C20 C21 SING N N 12 JVY C21 C22 SING N N 13 JVY C18 C22 SING N N 14 JVY C18 N09 SING N N 15 JVY C04 C03 DOUB Y N 16 JVY C04 C05 SING Y N 17 JVY C03 C02 SING Y N 18 JVY S08 N09 SING N N 19 JVY S08 C05 SING N N 20 JVY S08 O10 DOUB N N 21 JVY C05 C06 DOUB Y N 22 JVY C02 C01 DOUB Y N 23 JVY C06 C01 SING Y N 24 JVY C06 C26 SING Y N 25 JVY C01 N23 SING Y N 26 JVY C26 C25 DOUB Y N 27 JVY N23 C24 DOUB Y N 28 JVY C25 C24 SING Y N 29 JVY C02 H1 SING N N 30 JVY C04 H2 SING N N 31 JVY N09 H3 SING N N 32 JVY C16 H4 SING N N 33 JVY C16 H5 SING N N 34 JVY C16 H6 SING N N 35 JVY C17 H7 SING N N 36 JVY C17 H8 SING N N 37 JVY C17 H9 SING N N 38 JVY C18 H10 SING N N 39 JVY C19 H11 SING N N 40 JVY C19 H12 SING N N 41 JVY C20 H13 SING N N 42 JVY C20 H14 SING N N 43 JVY C21 H15 SING N N 44 JVY C21 H16 SING N N 45 JVY C22 H17 SING N N 46 JVY C22 H18 SING N N 47 JVY C24 H19 SING N N 48 JVY C25 H20 SING N N 49 JVY C26 H21 SING N N 50 # 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 JVY SMILES ACDLabs 12.01 "c21ncccc1c(cc(c2)c3c(C)onc3C)S(NC4CCCC4)(=O)=O" JVY InChI InChI 1.03 "InChI=1S/C19H21N3O3S/c1-12-19(13(2)25-21-12)14-10-17-16(8-5-9-20-17)18(11-14)26(23,24)22-15-6-3-4-7-15/h5,8-11,15,22H,3-4,6-7H2,1-2H3" JVY InChIKey InChI 1.03 XPVKQQFUIYGRLM-UHFFFAOYSA-N JVY SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4" JVY SMILES CACTVS 3.385 "Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC4CCCC4" JVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4" JVY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S(=O)(=O)NC4CCCC4" # 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 JVY "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide" JVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JVY "Create component" 2018-10-05 RCSB JVY "Initial release" 2019-01-23 RCSB #