data_JS0
# 
_chem_comp.id                                    JS0 
_chem_comp.name                                  "[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        339.431 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JS0 
_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        7ZPB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
JS0 C02 C1  C 0 1 N N N N N N 16.910 36.666 41.016 4.637  3.197  -0.475 C02 JS0 1  
JS0 C03 C2  C 0 1 Y N N N N N 15.998 37.865 41.308 4.768  1.724  -0.183 C03 JS0 2  
JS0 C04 C3  C 0 1 Y N N N N N 14.788 37.716 41.999 6.032  1.190  0.055  C04 JS0 3  
JS0 C05 C4  C 0 1 Y N N N N N 13.927 38.804 42.204 6.170  -0.143 0.322  C05 JS0 4  
JS0 C06 C5  C 0 1 Y N N N N N 14.318 40.067 41.656 5.009  -0.938 0.347  C06 JS0 5  
JS0 C07 C6  C 0 1 Y N N N N N 13.487 41.231 41.813 5.072  -2.316 0.614  C07 JS0 6  
JS0 C08 C7  C 0 1 Y N N N N N 13.900 42.460 41.265 3.928  -3.053 0.631  C08 JS0 7  
JS0 C09 C8  C 0 1 Y N N N N N 15.110 42.565 40.565 2.691  -2.463 0.384  C09 JS0 8  
JS0 C10 C9  C 0 1 Y N N N N N 15.904 41.422 40.424 2.590  -1.126 0.120  C10 JS0 9  
JS0 C12 C10 C 0 1 N N N N N N 17.822 42.656 39.768 0.242  -1.437 -0.077 C12 JS0 10 
JS0 C13 C11 C 0 1 N N N N N N 19.226 42.334 39.254 -1.028 -0.634 -0.367 C13 JS0 11 
JS0 C14 C12 C 0 1 N N N N N N 20.157 42.934 40.316 -2.241 -1.564 -0.323 C14 JS0 12 
JS0 C16 C13 C 0 1 N N N N N N 21.912 41.670 40.325 -4.612 -1.683 -0.802 C16 JS0 13 
JS0 C17 C14 C 0 1 N N N N N N 22.920 40.954 41.228 -5.842 -0.848 -1.168 C17 JS0 14 
JS0 C19 C15 C 0 1 N N N N N N 24.182 41.167 43.029 -7.328 0.892  -0.374 C19 JS0 15 
JS0 C20 C16 C 0 1 N N N N N N 23.771 39.737 43.440 -7.697 1.674  0.817  C20 JS0 16 
JS0 C21 C17 C 0 1 N N N N N N 23.452 38.624 43.748 -7.991 2.297  1.767  C21 JS0 17 
JS0 C22 C18 C 0 1 N N N N N N 22.231 42.228 43.016 -4.957 1.011  0.105  C22 JS0 18 
JS0 C23 C19 C 0 1 N N N N N N 20.955 42.604 42.232 -3.728 0.176  0.471  C23 JS0 19 
JS0 C24 C20 C 0 1 Y N N N N N 15.496 40.159 40.981 3.754  -0.330 0.096  C24 JS0 20 
JS0 N15 N1  N 0 1 N N N N N N 20.753 42.027 40.994 -3.460 -0.793 -0.602 N15 JS0 21 
JS0 N18 N2  N 0 1 N N N N N N 23.295 41.754 42.277 -6.109 0.121  -0.095 N18 JS0 22 
JS0 N25 N3  N 0 1 Y N N N N N 16.315 39.066 40.808 3.688  0.980  -0.154 N25 JS0 23 
JS0 O01 O1  O 0 1 N N N N N N 16.395 36.287 39.757 5.930  3.804  -0.450 O01 JS0 24 
JS0 O11 O2  O 0 1 N N N N N N 17.131 41.436 39.713 1.375  -0.567 -0.118 O11 JS0 25 
JS0 H1  H1  H 0 1 N N N N N N 16.793 35.869 41.765 4.190  3.333  -1.460 H1  JS0 26 
JS0 H2  H2  H 0 1 N N N N N N 17.968 36.960 40.956 4.002  3.662  0.279  H2  JS0 27 
JS0 H3  H3  H 0 1 N N N N N N 14.513 36.744 42.381 6.903  1.828  0.028  H3  JS0 28 
JS0 H4  H4  H 0 1 N N N N N N 13.004 38.693 42.754 7.142  -0.574 0.508  H4  JS0 29 
JS0 H5  H5  H 0 1 N N N N N N 12.552 41.162 42.348 6.024  -2.788 0.806  H5  JS0 30 
JS0 H6  H6  H 0 1 N N N N N N 13.276 43.334 41.385 3.980  -4.112 0.837  H6  JS0 31 
JS0 H7  H7  H 0 1 N N N N N N 15.423 43.509 40.143 1.798  -3.070 0.402  H7  JS0 32 
JS0 H8  H8  H 0 1 N N N N N N 17.864 43.031 40.801 0.167  -1.890 0.912  H8  JS0 33 
JS0 H9  H9  H 0 1 N N N N N N 17.337 43.405 39.125 0.356  -2.219 -0.827 H9  JS0 34 
JS0 H10 H10 H 0 1 N N N N N N 19.373 41.247 39.174 -1.143 0.149  0.383  H10 JS0 35 
JS0 H11 H11 H 0 1 N N N N N N 19.400 42.801 38.273 -0.953 -0.181 -1.355 H11 JS0 36 
JS0 H12 H12 H 0 1 N N N N N N 20.912 43.558 39.816 -2.127 -2.347 -1.073 H12 JS0 37 
JS0 H13 H13 H 0 1 N N N N N N 19.562 43.556 41.000 -2.316 -2.017 0.666  H13 JS0 38 
JS0 H14 H14 H 0 1 N N N N N N 21.646 41.000 39.494 -4.809 -2.237 0.116  H14 JS0 39 
JS0 H15 H15 H 0 1 N N N N N N 22.382 42.581 39.926 -4.395 -2.383 -1.609 H15 JS0 40 
JS0 H16 H16 H 0 1 N N N N N N 22.461 40.036 41.622 -5.655 -0.316 -2.101 H16 JS0 41 
JS0 H17 H17 H 0 1 N N N N N N 23.811 40.694 40.637 -6.704 -1.504 -1.289 H17 JS0 42 
JS0 H18 H18 H 0 1 N N N N N N 25.131 41.114 42.476 -8.139 0.210  -0.627 H18 JS0 43 
JS0 H19 H19 H 0 1 N N N N N N 24.322 41.767 43.940 -7.147 1.567  -1.210 H19 JS0 44 
JS0 H20 H20 H 0 1 N N N N N N 23.170 37.639 44.021 -8.255 2.855  2.617  H20 JS0 45 
JS0 H21 H21 H 0 1 N N N N N N 22.571 43.127 43.551 -5.174 1.710  0.913  H21 JS0 46 
JS0 H22 H22 H 0 1 N N N N N N 21.958 41.450 43.744 -4.760 1.565  -0.813 H22 JS0 47 
JS0 H23 H23 H 0 1 N N N N N N 20.973 43.694 42.084 -2.865 0.831  0.592  H23 JS0 48 
JS0 H24 H24 H 0 1 N N N N N N 20.094 42.334 42.862 -3.914 -0.356 1.404  H24 JS0 49 
JS0 H27 H27 H 0 1 N N N N N N 16.873 35.532 39.433 5.922  4.754  -0.631 H27 JS0 50 
# 
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 
JS0 C13 C12 SING N N 1  
JS0 C13 C14 SING N N 2  
JS0 O11 C12 SING N N 3  
JS0 O11 C10 SING N N 4  
JS0 O01 C02 SING N N 5  
JS0 C14 N15 SING N N 6  
JS0 C16 N15 SING N N 7  
JS0 C16 C17 SING N N 8  
JS0 C10 C09 DOUB Y N 9  
JS0 C10 C24 SING Y N 10 
JS0 C09 C08 SING Y N 11 
JS0 N25 C24 DOUB Y N 12 
JS0 N25 C03 SING Y N 13 
JS0 C24 C06 SING Y N 14 
JS0 N15 C23 SING N N 15 
JS0 C02 C03 SING N N 16 
JS0 C17 N18 SING N N 17 
JS0 C08 C07 DOUB Y N 18 
JS0 C03 C04 DOUB Y N 19 
JS0 C06 C07 SING Y N 20 
JS0 C06 C05 DOUB Y N 21 
JS0 C04 C05 SING Y N 22 
JS0 C23 C22 SING N N 23 
JS0 N18 C22 SING N N 24 
JS0 N18 C19 SING N N 25 
JS0 C19 C20 SING N N 26 
JS0 C20 C21 TRIP N N 27 
JS0 C02 H1  SING N N 28 
JS0 C02 H2  SING N N 29 
JS0 C04 H3  SING N N 30 
JS0 C05 H4  SING N N 31 
JS0 C07 H5  SING N N 32 
JS0 C08 H6  SING N N 33 
JS0 C09 H7  SING N N 34 
JS0 C12 H8  SING N N 35 
JS0 C12 H9  SING N N 36 
JS0 C13 H10 SING N N 37 
JS0 C13 H11 SING N N 38 
JS0 C14 H12 SING N N 39 
JS0 C14 H13 SING N N 40 
JS0 C16 H14 SING N N 41 
JS0 C16 H15 SING N N 42 
JS0 C17 H16 SING N N 43 
JS0 C17 H17 SING N N 44 
JS0 C19 H18 SING N N 45 
JS0 C19 H19 SING N N 46 
JS0 C21 H20 SING N N 47 
JS0 C22 H21 SING N N 48 
JS0 C22 H22 SING N N 49 
JS0 C23 H23 SING N N 50 
JS0 C23 H24 SING N N 51 
JS0 O01 H27 SING N N 52 
# 
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 
JS0 InChI            InChI                1.06  "InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2" 
JS0 InChIKey         InChI                1.06  CFRADSLCUQTFCF-UHFFFAOYSA-N                                                                                             
JS0 SMILES_CANONICAL CACTVS               3.385 "OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1"                                                                                  
JS0 SMILES           CACTVS               3.385 "OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1"                                                                                  
JS0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO"                                                                                  
JS0 SMILES           "OpenEye OEToolkits" 2.0.7 "C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           JS0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      JS0 
_pdbx_chem_comp_synonyms.name         "8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JS0 "Create component"  2022-05-09 PDBE 
JS0 "Modify descriptor" 2022-08-22 RCSB 
JS0 "Initial release"   2023-02-01 RCSB 
JS0 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JS0 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
