data_YUH
# 
_chem_comp.id                                    YUH 
_chem_comp.name                                  "7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-21 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        436.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YUH 
_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        8PGU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
YUH C10  C1  C 0 1 N N N N N N -20.153 -11.398 7.965  -3.984 -0.980 -1.457 C10  YUH 1  
YUH C11  C2  C 0 1 N N N N N N -19.690 -11.707 6.686  -5.232 -1.323 -1.874 C11  YUH 2  
YUH C15  C3  C 0 1 N N N N N N -21.545 -13.344 7.835  -4.944 -0.053 0.553  C15  YUH 3  
YUH C17  C4  C 0 1 N N N N N N -22.285 -9.426  9.667  -1.918 -2.072 1.535  C17  YUH 4  
YUH N20  N1  N 0 1 Y N N N N N -22.505 -10.990 11.626 -0.472 -0.012 1.281  N20  YUH 5  
YUH C21  C5  C 0 1 Y N N N N N -22.260 -12.261 11.979 -0.540 1.218  0.669  C21  YUH 6  
YUH C24  C6  C 0 1 N N N N N N -26.808 -12.987 14.515 4.052  -0.349 -0.207 C24  YUH 7  
YUH C25  C7  C 0 1 N N N N N N -27.640 -12.723 15.720 3.865  -1.819 -0.582 C25  YUH 8  
YUH C26  C8  C 0 1 N N N N N N -28.716 -13.603 15.133 5.366  -1.832 -0.926 C26  YUH 9  
YUH O30  O1  O 0 1 N N N N N N -26.809 -11.925 13.585 3.775  0.617  -1.249 O30  YUH 10 
YUH C31  C9  C 0 1 N N N N N N -25.453 -11.444 13.497 2.938  1.548  -0.769 C31  YUH 11 
YUH O32  O2  O 0 1 N N N N N N -25.108 -10.492 12.880 2.536  2.484  -1.433 O32  YUH 12 
YUH C01  C10 C 0 1 N N N N N N -22.561 -12.551 15.759 2.287  3.611  1.398  C01  YUH 13 
YUH C02  C11 C 0 1 N N S N N N -23.110 -12.133 14.357 1.686  2.209  1.287  C02  YUH 14 
YUH C03  C12 C 0 1 Y N N N N N -22.484 -12.923 13.208 0.348  2.289  0.598  C03  YUH 15 
YUH C04  C13 C 0 1 Y N N N N N -22.149 -14.267 13.334 0.000  3.421  -0.104 C04  YUH 16 
YUH C05  C14 C 0 1 Y N N N N N -21.584 -14.946 12.250 -1.229 3.509  -0.744 C05  YUH 17 
YUH C06  C15 C 0 1 Y N N N N N -21.360 -14.286 11.038 -2.115 2.472  -0.688 C06  YUH 18 
YUH C07  C16 C 0 1 Y N N N N N -21.704 -12.926 10.904 -1.784 1.313  0.019  C07  YUH 19 
YUH C08  C17 C 0 1 Y N N N N N -21.611 -11.977 9.855  -2.485 0.048  0.272  C08  YUH 20 
YUH C09  C18 C 0 1 N N N N N N -21.105 -12.230 8.553  -3.830 -0.330 -0.210 C09  YUH 21 
YUH C12  C19 C 0 1 N N N N N N -20.183 -12.835 6.035  -6.341 -1.026 -1.061 C12  YUH 22 
YUH C16  C20 C 0 1 Y N N N N N -22.136 -10.784 10.368 -1.633 -0.725 1.043  C16  YUH 23 
YUH C23  C21 C 0 1 N N N N N N -25.368 -13.350 14.804 3.249  0.133  1.005  C23  YUH 24 
YUH C27  C22 C 0 1 N N N N N N -29.217 -14.619 16.100 6.086  -3.105 -0.478 C27  YUH 25 
YUH C29  C23 C 0 1 N N N N N N -27.719 -14.132 14.154 5.526  -0.656 0.055  C29  YUH 26 
YUH N14  N2  N 0 1 N N N N N N -21.085 -13.613 6.618  -6.173 -0.407 0.122  N14  YUH 27 
YUH N22  N3  N 0 1 N N N N N N -24.565 -12.313 14.254 2.585  1.352  0.510  N22  YUH 28 
YUH N28  N4  N 0 1 N N N N N N -30.503 -15.149 15.648 7.475  -3.076 -0.955 N28  YUH 29 
YUH O13  O3  O 0 1 N N N N N N -19.791 -13.107 4.943  -7.462 -1.336 -1.428 O13  YUH 30 
YUH O18  O4  O 0 1 N N N N N N -22.624 -9.356  8.453  -2.981 -2.603 1.272  O18  YUH 31 
YUH O19  O5  O 0 1 N N N N N N -22.078 -8.377  10.337 -1.004 -2.727 2.281  O19  YUH 32 
YUH H101 H1  H 0 0 N N N N N N -19.781 -10.531 8.490  -3.121 -1.205 -2.067 H101 YUH 33 
YUH H111 H2  H 0 0 N N N N N N -18.956 -11.077 6.205  -5.372 -1.819 -2.823 H111 YUH 34 
YUH H151 H3  H 0 0 N N N N N N -22.277 -14.002 8.280  -4.832 0.442  1.506  H151 YUH 35 
YUH H201 H4  H 0 0 N N N N N N -22.908 -10.298 12.225 0.282  -0.334 1.799  H201 YUH 36 
YUH H251 H5  H 0 0 N N N N N N -27.209 -13.099 16.660 3.605  -2.456 0.264  H251 YUH 37 
YUH H252 H6  H 0 0 N N N N N N -27.934 -11.671 15.847 3.216  -1.971 -1.444 H252 YUH 38 
YUH H261 H7  H 0 0 N N N N N N -29.523 -13.027 14.656 5.577  -1.568 -1.962 H261 YUH 39 
YUH H012 H8  H 0 0 N N N N N N -23.049 -11.948 16.539 1.618  4.249  1.977  H012 YUH 40 
YUH H013 H9  H 0 0 N N N N N N -22.773 -13.616 15.933 3.255  3.553  1.897  H013 YUH 41 
YUH H011 H10 H 0 0 N N N N N N -21.474 -12.383 15.792 2.417  4.031  0.401  H011 YUH 42 
YUH H021 H11 H 0 0 N N N N N N -22.873 -11.069 14.209 1.556  1.789  2.285  H021 YUH 43 
YUH H041 H12 H 0 0 N N N N N N -22.325 -14.784 14.266 0.691  4.250  -0.158 H041 YUH 44 
YUH H051 H13 H 0 0 N N N N N N -21.319 -15.988 12.350 -1.486 4.405  -1.291 H051 YUH 45 
YUH H061 H14 H 0 0 N N N N N N -20.924 -14.818 10.205 -3.070 2.547  -1.187 H061 YUH 46 
YUH H232 H15 H 0 0 N N N N N N -25.118 -14.312 14.334 2.512  -0.613 1.300  H232 YUH 47 
YUH H231 H16 H 0 0 N N N N N N -25.205 -13.420 15.890 3.913  0.366  1.838  H231 YUH 48 
YUH H271 H17 H 0 0 N N N N N N -28.490 -15.441 16.174 6.076  -3.165 0.610  H271 YUH 49 
YUH H272 H18 H 0 0 N N N N N N -29.343 -14.151 17.087 5.577  -3.975 -0.894 H272 YUH 50 
YUH H292 H19 H 0 0 N N N N N N -28.062 -14.127 13.109 6.204  0.120  -0.299 H292 YUH 51 
YUH H291 H20 H 0 0 N N N N N N -27.320 -15.126 14.404 5.733  -0.966 1.079  H291 YUH 52 
YUH H141 H21 H 0 0 N N N N N N -21.426 -14.418 6.132  -6.947 -0.209 0.672  H141 YUH 53 
YUH H281 H22 H 0 0 N N N N N N -30.832 -15.830 16.302 7.972  -3.907 -0.672 H281 YUH 54 
YUH H282 H23 H 0 0 N N N N N N -31.166 -14.403 15.581 7.511  -2.956 -1.956 H282 YUH 55 
YUH H2   H25 H 0 1 N N N N N N -22.218 -7.616  9.786  -1.282 -3.610 2.559  H2   YUH 56 
# 
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 
YUH O13 C12  DOUB N N 1  
YUH C12 N14  SING N N 2  
YUH C12 C11  SING N N 3  
YUH N14 C15  SING N N 4  
YUH C11 C10  DOUB N N 5  
YUH C15 C09  DOUB N N 6  
YUH C10 C09  SING N N 7  
YUH O18 C17  DOUB N N 8  
YUH C09 C08  SING N N 9  
YUH C17 O19  SING N N 10 
YUH C17 C16  SING N N 11 
YUH C08 C16  DOUB Y N 12 
YUH C08 C07  SING Y N 13 
YUH C16 N20  SING Y N 14 
YUH C07 C06  DOUB Y N 15 
YUH C07 C21  SING Y N 16 
YUH C06 C05  SING Y N 17 
YUH N20 C21  SING Y N 18 
YUH C21 C03  DOUB Y N 19 
YUH C05 C04  DOUB Y N 20 
YUH O32 C31  DOUB N N 21 
YUH C03 C04  SING Y N 22 
YUH C03 C02  SING N N 23 
YUH C31 O30  SING N N 24 
YUH C31 N22  SING N N 25 
YUH O30 C24  SING N N 26 
YUH C29 C24  SING N N 27 
YUH C29 C26  SING N N 28 
YUH N22 C02  SING N N 29 
YUH N22 C23  SING N N 30 
YUH C02 C01  SING N N 31 
YUH C24 C23  SING N N 32 
YUH C24 C25  SING N N 33 
YUH C26 C25  SING N N 34 
YUH C26 C27  SING N N 35 
YUH N28 C27  SING N N 36 
YUH C10 H101 SING N N 37 
YUH C11 H111 SING N N 38 
YUH C15 H151 SING N N 39 
YUH N20 H201 SING N N 40 
YUH C25 H251 SING N N 41 
YUH C25 H252 SING N N 42 
YUH C26 H261 SING N N 43 
YUH C01 H012 SING N N 44 
YUH C01 H013 SING N N 45 
YUH C01 H011 SING N N 46 
YUH C02 H021 SING N N 47 
YUH C04 H041 SING N N 48 
YUH C05 H051 SING N N 49 
YUH C06 H061 SING N N 50 
YUH C23 H232 SING N N 51 
YUH C23 H231 SING N N 52 
YUH C27 H271 SING N N 53 
YUH C27 H272 SING N N 54 
YUH C29 H292 SING N N 55 
YUH C29 H291 SING N N 56 
YUH N14 H141 SING N N 57 
YUH N28 H281 SING N N 58 
YUH N28 H282 SING N N 59 
YUH O19 H2   SING N N 60 
# 
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 
YUH InChI            InChI                1.06  "InChI=1S/C23H24N4O5/c1-12(27-11-23(32-22(27)31)7-13(8-23)9-24)15-3-2-4-16-18(14-5-6-17(28)25-10-14)20(21(29)30)26-19(15)16/h2-6,10,12-13,26H,7-9,11,24H2,1H3,(H,25,28)(H,29,30)/t12-,13-,23-/m0/s1" 
YUH InChIKey         InChI                1.06  LLBMGKUHSOANJG-XCMOZONUSA-N                                                                                                                                                                          
YUH SMILES_CANONICAL CACTVS               3.385 "C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5"                                                                                                                         
YUH SMILES           CACTVS               3.385 "C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5"                                                                                                                             
YUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O"                                                                                                                                
YUH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)C(=O)O)N4CC5(CC(C5)CN)OC4=O"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           YUH 
_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        "7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-indole-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YUH "Create component" 2023-06-21 PDBE 
YUH "Initial release"  2024-07-10 RCSB 
# 
