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 
# 
