data_JY9
# 
_chem_comp.id                                    JY9 
_chem_comp.name                                  "4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 N4 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-10 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        522.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JY9 
_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        8Q60 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
JY9 OAB O1  O 0 1 N N N N N N -8.424  13.932 62.178 8.615   3.813  -1.375 OAB JY9 1  
JY9 PAA P1  P 0 1 N N N N N N -9.542  12.900 62.342 9.066   2.302  -1.050 PAA JY9 2  
JY9 OAC O2  O 0 1 N N N N N N -9.402  11.668 63.144 10.335  2.531  -0.086 OAC JY9 3  
JY9 OBE O3  O 0 1 N N N N N N -10.851 13.688 62.948 7.933   1.832  -0.007 OBE JY9 4  
JY9 CBD C1  C 0 1 N N N N N N -11.572 13.229 64.079 6.711   1.212  -0.412 CBD JY9 5  
JY9 CBG C2  C 0 1 N N N N N N -12.843 14.147 64.166 5.866   0.895  0.823  CBG JY9 6  
JY9 CBH C3  C 0 1 N N N N N N -13.999 13.675 63.213 4.558   0.231  0.390  CBH JY9 7  
JY9 CBI C4  C 0 1 N N N N N N -14.391 12.180 63.415 3.713   -0.086 1.625  CBI JY9 8  
JY9 CBB C5  C 0 1 Y N N N N N -15.663 11.892 62.812 2.424   -0.740 1.198  CBB JY9 9  
JY9 CBA C6  C 0 1 Y N N N N N -16.743 12.799 62.791 1.289   -0.001 1.021  CBA JY9 10 
JY9 CAW C7  C 0 1 Y N N N N N -15.864 10.661 62.239 2.359   -2.126 0.966  CAW JY9 11 
JY9 CAT C8  C 0 1 Y N N N N N -14.841 9.680  62.257 3.489   -2.945 1.124  CAT JY9 12 
JY9 CAS C9  C 0 1 Y N N N N N -15.050 8.428  61.663 3.389   -4.283 0.890  CAS JY9 13 
JY9 CAR C10 C 0 1 Y N N N N N -16.265 8.107  61.055 2.179   -4.853 0.495  CAR JY9 14 
JY9 CAQ C11 C 0 1 Y N N N N N -17.301 9.052  61.081 1.064   -4.091 0.332  CAQ JY9 15 
JY9 CAU C12 C 0 1 N N N N N N -18.535 8.726  60.497 -0.232  -4.729 -0.096 CAU JY9 16 
JY9 NAV N1  N 0 1 N N N N N N -18.535 9.060  59.117 -0.431  -4.518 -1.536 NAV JY9 17 
JY9 CAX C13 C 0 1 Y N N N N N -17.090 10.346 61.655 1.126   -2.703 0.564  CAX JY9 18 
JY9 NAY N2  N 0 1 Y N N N N N -18.059 11.256 61.610 0.049   -1.934 0.412  NAY JY9 19 
JY9 CAZ C14 C 0 1 Y N N N N N -17.956 12.460 62.159 0.102   -0.632 0.622  CAZ JY9 20 
JY9 CAO C15 C 0 1 N N N N N N -19.079 13.327 62.108 -1.124  0.181  0.440  CAO JY9 21 
JY9 OAP O4  O 0 1 N N N N N N -19.072 14.430 62.690 -1.091  1.380  0.630  OAP JY9 22 
JY9 NAH N3  N 0 1 N N N N N N -20.075 12.896 61.357 -2.275  -0.411 0.064  NAH JY9 23 
JY9 CAD C16 C 0 1 Y N N N N N -21.270 13.452 61.266 -3.455  0.333  0.004  CAD JY9 24 
JY9 CAG C17 C 0 1 Y N N N N N -21.624 14.689 61.781 -3.601  1.466  0.773  CAG JY9 25 
JY9 CAF C18 C 0 1 Y N N N N N -22.933 15.184 61.624 -4.772  2.217  0.723  CAF JY9 26 
JY9 CAI C19 C 0 1 Y N N N N N -22.263 12.658 60.654 -4.506  -0.069 -0.850 CAI JY9 27 
JY9 NAN N4  N 0 1 Y N N N N N -21.912 11.449 60.236 -4.397  -1.159 -1.612 NAN JY9 28 
JY9 CAM C20 C 0 1 Y N N N N N -22.850 10.640 59.562 -5.370  -1.537 -2.406 CAM JY9 29 
JY9 CAL C21 C 0 1 Y N N N N N -24.187 11.129 59.400 -6.562  -0.822 -2.494 CAL JY9 30 
JY9 CAK C22 C 0 1 Y N N N N N -24.567 12.372 59.877 -6.739  0.304  -1.741 CAK JY9 31 
JY9 CAJ C23 C 0 1 Y N N N N N -23.611 13.138 60.524 -5.692  0.705  -0.890 CAJ JY9 32 
JY9 CAE C24 C 0 1 Y N N N N N -23.942 14.433 61.019 -5.804  1.852  -0.087 CAE JY9 33 
JY9 CBF C25 C 0 1 N N N N N N -25.232 15.006 61.019 -7.063  2.680  -0.124 CBF JY9 34 
JY9 CBJ C26 C 0 1 N N N N N N -25.616 15.707 59.772 -8.094  2.085  0.837  CBJ JY9 35 
JY9 CBK C27 C 0 1 N N N N N N -26.835 16.599 60.076 -9.371  2.925  0.799  CBK JY9 36 
JY9 OBC O5  O 0 1 N N N N N N -27.255 17.282 58.827 -10.334 2.370  1.697  OBC JY9 37 
JY9 H1  H1  H 0 1 N N N N N N -7.649  13.508 61.828 9.193   4.270  -2.002 H1  JY9 38 
JY9 H2  H2  H 0 1 N N N N N N -10.212 11.173 63.110 11.132  2.824  -0.548 H2  JY9 39 
JY9 H3  H3  H 0 1 N N N N N N -11.866 12.177 63.947 6.160   1.888  -1.065 H3  JY9 40 
JY9 H4  H4  H 0 1 N N N N N N -10.963 13.328 64.990 6.932   0.289  -0.948 H4  JY9 41 
JY9 H5  H5  H 0 1 N N N N N N -12.556 15.172 63.890 6.418   0.218  1.477  H5  JY9 42 
JY9 H6  H6  H 0 1 N N N N N N -13.214 14.137 65.201 5.646   1.817  1.360  H6  JY9 43 
JY9 H7  H7  H 0 1 N N N N N N -13.672 13.813 62.172 4.006   0.908  -0.263 H7  JY9 44 
JY9 H8  H8  H 0 1 N N N N N N -14.886 14.298 63.404 4.778   -0.692 -0.146 H8  JY9 45 
JY9 H9  H9  H 0 1 N N N N N N -14.448 11.966 64.493 4.264   -0.763 2.278  H9  JY9 46 
JY9 H10 H10 H 0 1 N N N N N N -13.622 11.542 62.954 3.492   0.837  2.161  H10 JY9 47 
JY9 H11 H11 H 0 1 N N N N N N -16.639 13.764 63.265 1.306   1.066  1.187  H11 JY9 48 
JY9 H12 H12 H 0 1 N N N N N N -13.895 9.899  62.731 4.432   -2.517 1.429  H12 JY9 49 
JY9 H13 H13 H 0 1 N N N N N N -14.255 7.697  61.676 4.259   -4.911 1.011  H13 JY9 50 
JY9 H14 H14 H 0 1 N N N N N N -16.404 7.150  60.574 2.127   -5.916 0.315  H14 JY9 51 
JY9 H15 H15 H 0 1 N N N N N N -19.335 9.285  61.005 -0.197  -5.799 0.113  H15 JY9 52 
JY9 H16 H16 H 0 1 N N N N N N -18.714 7.646  60.608 -1.058  -4.279 0.455  H16 JY9 53 
JY9 H17 H17 H 0 1 N N N N N N -19.420 8.822  58.716 -1.294  -4.938 -1.847 H17 JY9 54 
JY9 H18 H18 H 0 1 N N N N N N -18.375 10.041 59.012 -0.402  -3.536 -1.765 H18 JY9 55 
JY9 H20 H20 H 0 1 N N N N N N -19.911 12.076 60.808 -2.284  -1.354 -0.165 H20 JY9 56 
JY9 H21 H21 H 0 1 N N N N N N -20.889 15.279 62.308 -2.796  1.777  1.423  H21 JY9 57 
JY9 H22 H22 H 0 1 N N N N N N -23.163 16.176 61.983 -4.863  3.102  1.335  H22 JY9 58 
JY9 H23 H23 H 0 1 N N N N N N -22.567 9.672  59.176 -5.243  -2.425 -3.007 H23 JY9 59 
JY9 H24 H24 H 0 1 N N N N N N -24.916 10.513 58.894 -7.345  -1.158 -3.158 H24 JY9 60 
JY9 H25 H25 H 0 1 N N N N N N -25.577 12.733 59.749 -7.657  0.870  -1.797 H25 JY9 61 
JY9 H26 H26 H 0 1 N N N N N N -25.281 15.731 61.845 -6.834  3.702  0.175  H26 JY9 62 
JY9 H27 H27 H 0 1 N N N N N N -25.961 14.201 61.194 -7.467  2.679  -1.137 H27 JY9 63 
JY9 H28 H28 H 0 1 N N N N N N -25.877 14.972 58.997 -8.322  1.062  0.537  H28 JY9 64 
JY9 H29 H29 H 0 1 N N N N N N -24.779 16.328 59.421 -7.689  2.085  1.849  H29 JY9 65 
JY9 H30 H30 H 0 1 N N N N N N -26.564 17.349 60.834 -9.143  3.948  1.099  H30 JY9 66 
JY9 H31 H31 H 0 1 N N N N N N -27.661 15.979 60.453 -9.776  2.925  -0.213 H31 JY9 67 
JY9 H32 H32 H 0 1 N N N N N N -28.007 17.835 59.005 -11.171 2.853  1.724  H32 JY9 68 
# 
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 
JY9 OBC CBK SING N N 1  
JY9 NAV CAU SING N N 2  
JY9 CAL CAM DOUB Y N 3  
JY9 CAL CAK SING Y N 4  
JY9 CAM NAN SING Y N 5  
JY9 CBJ CBK SING N N 6  
JY9 CBJ CBF SING N N 7  
JY9 CAK CAJ DOUB Y N 8  
JY9 NAN CAI DOUB Y N 9  
JY9 CAU CAQ SING N N 10 
JY9 CAJ CAI SING Y N 11 
JY9 CAJ CAE SING Y N 12 
JY9 CAI CAD SING Y N 13 
JY9 CBF CAE SING N N 14 
JY9 CAE CAF DOUB Y N 15 
JY9 CAR CAQ DOUB Y N 16 
JY9 CAR CAS SING Y N 17 
JY9 CAQ CAX SING Y N 18 
JY9 CAD NAH SING N N 19 
JY9 CAD CAG DOUB Y N 20 
JY9 NAH CAO SING N N 21 
JY9 NAY CAX DOUB Y N 22 
JY9 NAY CAZ SING Y N 23 
JY9 CAF CAG SING Y N 24 
JY9 CAX CAW SING Y N 25 
JY9 CAS CAT DOUB Y N 26 
JY9 CAO CAZ SING N N 27 
JY9 CAO OAP DOUB N N 28 
JY9 CAZ CBA DOUB Y N 29 
JY9 OAB PAA SING N N 30 
JY9 CAW CAT SING Y N 31 
JY9 CAW CBB DOUB Y N 32 
JY9 PAA OBE SING N N 33 
JY9 PAA OAC SING N N 34 
JY9 CBA CBB SING Y N 35 
JY9 CBB CBI SING N N 36 
JY9 OBE CBD SING N N 37 
JY9 CBH CBI SING N N 38 
JY9 CBH CBG SING N N 39 
JY9 CBD CBG SING N N 40 
JY9 OAB H1  SING N N 41 
JY9 OAC H2  SING N N 42 
JY9 CBD H3  SING N N 43 
JY9 CBD H4  SING N N 44 
JY9 CBG H5  SING N N 45 
JY9 CBG H6  SING N N 46 
JY9 CBH H7  SING N N 47 
JY9 CBH H8  SING N N 48 
JY9 CBI H9  SING N N 49 
JY9 CBI H10 SING N N 50 
JY9 CBA H11 SING N N 51 
JY9 CAT H12 SING N N 52 
JY9 CAS H13 SING N N 53 
JY9 CAR H14 SING N N 54 
JY9 CAU H15 SING N N 55 
JY9 CAU H16 SING N N 56 
JY9 NAV H17 SING N N 57 
JY9 NAV H18 SING N N 58 
JY9 NAH H20 SING N N 59 
JY9 CAG H21 SING N N 60 
JY9 CAF H22 SING N N 61 
JY9 CAM H23 SING N N 62 
JY9 CAL H24 SING N N 63 
JY9 CAK H25 SING N N 64 
JY9 CBF H26 SING N N 65 
JY9 CBF H27 SING N N 66 
JY9 CBJ H28 SING N N 67 
JY9 CBJ H29 SING N N 68 
JY9 CBK H30 SING N N 69 
JY9 CBK H31 SING N N 70 
JY9 OBC H32 SING N N 71 
# 
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 
JY9 InChI            InChI                1.06  "InChI=1S/C27H31N4O5P/c28-17-20-7-3-9-22-19(6-1-2-15-36-37(34)35)16-24(30-25(20)22)27(33)31-23-12-11-18(8-5-14-32)21-10-4-13-29-26(21)23/h3-4,7,9-13,16,32,34-35H,1-2,5-6,8,14-15,17,28H2,(H,31,33)" 
JY9 InChIKey         InChI                1.06  BOKZCLFXARXCEP-UHFFFAOYSA-N                                                                                                                                                                          
JY9 SMILES_CANONICAL CACTVS               3.385 "NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34"                                                                                                                                           
JY9 SMILES           CACTVS               3.385 "NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34"                                                                                                                                           
JY9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)c(cc(n2)C(=O)Nc3ccc(c4c3nccc4)CCCO)CCCCOP(O)O)CN"                                                                                                                                       
JY9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1)c(cc(n2)C(=O)Nc3ccc(c4c3nccc4)CCCO)CCCCOP(O)O)CN"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           JY9 
_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        "4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JY9 "Create component" 2023-08-10 PDBE 
JY9 "Initial release"  2025-02-19 RCSB 
# 
