data_J6I
# 
_chem_comp.id                                    J6I 
_chem_comp.name                                  "2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        265.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J6I 
_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        5SH5 
_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 
J6I N3  N1  N 0 1 Y N N 23.699 48.960 -14.182 2.863  -1.052 0.430  N3  J6I 1  
J6I C4  C1  C 0 1 Y N N 25.306 49.146 -12.426 3.740  1.166  0.464  C4  J6I 2  
J6I C5  C2  C 0 1 Y N N 24.796 46.412 -14.963 0.391  -0.148 -0.477 C5  J6I 3  
J6I C6  C3  C 0 1 Y N N 26.442 46.610 -13.134 1.286  2.135  -0.445 C6  J6I 4  
J6I C7  C4  C 0 1 Y N N 23.185 48.256 -15.232 1.897  -1.919 0.213  C7  J6I 5  
J6I C8  C5  C 0 1 Y N N 26.383 48.605 -11.755 3.549  2.497  0.251  C8  J6I 6  
J6I C10 C6  C 0 1 Y N N 26.963 47.332 -12.094 2.325  2.982  -0.203 C10 J6I 7  
J6I C15 C7  C 0 1 N N S 24.670 44.088 -15.716 -1.781 0.631  0.076  C15 J6I 8  
J6I C17 C8  C 0 1 N N N 25.372 41.665 -15.315 -3.877 1.900  0.498  C17 J6I 9  
J6I C20 C9  C 0 1 N N N 23.536 43.845 -14.708 -2.586 -0.586 0.428  C20 J6I 10 
J6I C1  C10 C 0 1 Y N N 24.744 48.407 -13.513 2.692  0.262  0.226  C1  J6I 11 
J6I C2  C11 C 0 1 Y N N 25.333 47.151 -13.859 1.449  0.758  -0.235 C2  J6I 12 
J6I C9  C12 C 0 1 Y N N 23.709 46.960 -15.657 0.626  -1.506 -0.247 C9  J6I 13 
J6I N11 N2  N 0 1 N N N 22.104 48.768 -15.964 2.131  -3.263 0.441  N11 J6I 14 
J6I C12 C13 C 0 1 N N N 23.079 46.424 -16.795 -0.409 -2.469 -0.475 C12 J6I 15 
J6I N13 N3  N 0 1 N N N 22.533 46.147 -17.789 -1.231 -3.233 -0.655 N13 J6I 16 
J6I O14 O1  O 0 1 N N N 25.460 45.195 -15.196 -0.813 0.287  -0.917 O14 J6I 17 
J6I C16 C14 C 0 1 N N N 25.753 43.018 -15.863 -2.697 1.729  -0.468 C16 J6I 18 
J6I C18 C15 C 0 1 N N N 24.970 41.826 -13.863 -4.735 0.634  0.441  C18 J6I 19 
J6I C19 C16 C 0 1 N N N 23.703 42.659 -13.748 -3.871 -0.584 0.591  C19 J6I 20 
J6I H1  H1  H 0 1 N N N 24.898 50.103 -12.138 4.696  0.806  0.816  H1  J6I 21 
J6I H2  H2  H 0 1 N N N 26.860 45.651 -13.402 0.340  2.522  -0.796 H2  J6I 22 
J6I H3  H3  H 0 1 N N N 26.812 49.163 -10.936 4.358  3.188  0.437  H3  J6I 23 
J6I H4  H4  H 0 1 N N N 27.802 46.949 -11.532 2.198  4.042  -0.366 H4  J6I 24 
J6I H5  H5  H 0 1 N N N 24.248 44.333 -16.702 -1.269 0.995  0.966  H5  J6I 25 
J6I H6  H6  H 0 1 N N N 24.528 41.257 -15.890 -3.503 2.044  1.511  H6  J6I 26 
J6I H7  H7  H 0 1 N N N 26.230 40.981 -15.388 -4.475 2.762  0.202  H7  J6I 27 
J6I H8  H8  H 0 1 N N N 22.662 44.479 -14.676 -2.062 -1.522 0.553  H8  J6I 28 
J6I H9  H9  H 0 1 N N N 21.834 49.653 -15.586 3.000  -3.558 0.756  H9  J6I 29 
J6I H10 H10 H 0 1 N N N 22.373 48.883 -16.920 1.426  -3.911 0.285  H10 J6I 30 
J6I H11 H11 H 0 1 N N N 25.981 42.904 -16.933 -2.143 2.666  -0.539 H11 J6I 31 
J6I H12 H12 H 0 1 N N N 26.652 43.363 -15.332 -3.067 1.444  -1.452 H12 J6I 32 
J6I H13 H13 H 0 1 N N N 24.791 40.833 -13.425 -5.468 0.658  1.247  H13 J6I 33 
J6I H14 H14 H 0 1 N N N 25.783 42.327 -13.316 -5.255 0.592  -0.516 H14 J6I 34 
J6I H15 H15 H 0 1 N N N 22.946 42.424 -13.015 -4.350 -1.516 0.850  H15 J6I 35 
# 
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 
J6I C1  C2  DOUB Y N 1  
J6I C1  N3  SING Y N 2  
J6I C1  C4  SING Y N 3  
J6I C2  C5  SING Y N 4  
J6I C2  C6  SING Y N 5  
J6I N3  C7  DOUB Y N 6  
J6I C4  C8  DOUB Y N 7  
J6I C5  C9  DOUB Y N 8  
J6I C5  O14 SING N N 9  
J6I C6  C10 DOUB Y N 10 
J6I C7  C9  SING Y N 11 
J6I C7  N11 SING N N 12 
J6I C8  C10 SING Y N 13 
J6I C9  C12 SING N N 14 
J6I C12 N13 TRIP N N 15 
J6I O14 C15 SING N N 16 
J6I C15 C16 SING N N 17 
J6I C15 C20 SING N N 18 
J6I C16 C17 SING N N 19 
J6I C17 C18 SING N N 20 
J6I C18 C19 SING N N 21 
J6I C19 C20 DOUB N N 22 
J6I C4  H1  SING N N 23 
J6I C6  H2  SING N N 24 
J6I C8  H3  SING N N 25 
J6I C10 H4  SING N N 26 
J6I C15 H5  SING N N 27 
J6I C17 H6  SING N N 28 
J6I C17 H7  SING N N 29 
J6I C20 H8  SING N N 30 
J6I N11 H9  SING N N 31 
J6I N11 H10 SING N N 32 
J6I C16 H11 SING N N 33 
J6I C16 H12 SING N N 34 
J6I C18 H13 SING N N 35 
J6I C18 H14 SING N N 36 
J6I C19 H15 SING N N 37 
# 
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 
J6I SMILES           ACDLabs              12.01 "N#Cc1c(OC2C=CCCC2)c2ccccc2nc1N"                                                                                               
J6I InChI            InChI                1.03  "InChI=1S/C16H15N3O/c17-10-13-15(20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(13)18/h2,4-6,8-9,11H,1,3,7H2,(H2,18,19)/t11-/m1/s1" 
J6I InChIKey         InChI                1.03  QSUVASQKOYGTCC-LLVKDONJSA-N                                                                                                    
J6I SMILES_CANONICAL CACTVS               3.385 "Nc1nc2ccccc2c(O[C@H]3CCCC=C3)c1C#N"                                                                                           
J6I SMILES           CACTVS               3.385 "Nc1nc2ccccc2c(O[CH]3CCCC=C3)c1C#N"                                                                                            
J6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c(c(n2)N)C#N)O[C@H]3CCCC=C3"                                                                                     
J6I SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c(c(n2)N)C#N)OC3CCCC=C3"                                                                                         
# 
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 
J6I "SYSTEMATIC NAME" ACDLabs              12.01 "2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile"    
J6I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-azanyl-4-[(1~{S})-cyclohex-2-en-1-yl]oxy-quinoline-3-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J6I "Create component" 2022-02-01 RCSB 
J6I "Initial release"  2022-10-12 RCSB 
# 
