data_USX
# 
_chem_comp.id                                    USX 
_chem_comp.name                                  "2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_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                        368.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     USX 
_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        8JNB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
USX C1  C1  C 0 1 Y N N N N N 5.850  -7.830 -11.842 6.360  -1.120 -0.045 C1  USX 1  
USX C10 C2  C 0 1 Y N N N N N 8.814  -3.862 -10.880 -0.149 0.879  0.924  C10 USX 2  
USX C11 C3  C 0 1 N N N N N N 5.567  -2.732 -12.156 1.235  -1.213 -0.644 C11 USX 3  
USX C12 C4  C 0 1 N N N N N N 4.915  -2.487 -10.824 1.463  -2.690 -0.835 C12 USX 4  
USX C13 C5  C 0 1 Y N N N N N 9.964  -4.631 -10.800 -0.744 -0.279 1.388  C13 USX 5  
USX C14 C6  C 0 1 Y N N N N N 10.199 -5.403 -9.657  -2.063 -0.555 1.077  C14 USX 6  
USX C15 C7  C 0 1 Y N N N N N 9.296  -5.376 -8.594  -2.791 0.330  0.299  C15 USX 7  
USX C16 C8  C 0 1 Y N N N N N 8.090  -4.545 -8.660  -2.192 1.497  -0.168 C16 USX 8  
USX C17 C9  C 0 1 Y N N N N N 7.881  -3.808 -9.828  -0.870 1.767  0.147  C17 USX 9  
USX C18 C10 C 0 1 N N N N N N 5.995  -3.847 -7.720  -2.223 3.545  -1.375 C18 USX 10 
USX C2  C11 C 0 1 Y N N N N N 4.805  -7.050 -11.367 5.554  -2.188 -0.406 C2  USX 11 
USX C20 C12 C 0 1 N N N N N N 10.593 -6.999 -7.374  -4.636 -1.155 0.505  C20 USX 12 
USX C21 C13 C 0 1 N N N N N N 10.563 -7.431 -5.921  -6.072 -1.283 0.066  C21 USX 13 
USX C3  C14 C 0 1 Y N N N N N 4.828  -5.667 -11.489 4.189  -2.030 -0.517 C3  USX 14 
USX C4  C15 C 0 1 Y N N N N N 5.910  -5.077 -12.122 3.602  -0.792 -0.268 C4  USX 15 
USX C5  C16 C 0 1 Y N N N N N 7.009  -5.932 -12.636 4.418  0.289  0.098  C5  USX 16 
USX C6  C17 C 0 1 Y N N N N N 6.963  -7.306 -12.490 5.802  0.112  0.213  C6  USX 17 
USX C7  C18 C 0 1 N N N N N N 8.002  -5.019 -13.259 3.571  1.473  0.309  C7  USX 18 
USX C8  C19 C 0 1 N N N N N N 8.624  -3.050 -12.148 1.287  1.178  1.271  C8  USX 19 
USX C9  C20 C 0 1 N N S N N N 7.606  -3.624 -13.125 2.158  1.013  0.024  C9  USX 20 
USX N23 N1  N 0 1 N N N N N N 10.683 -8.737 -5.627  -6.796 -2.359 0.434  N23 USX 21 
USX N8  N2  N 0 1 N N N N N N 6.320  -3.845 -12.449 2.266  -0.408 -0.319 N8  USX 22 
USX O1  O1  O 0 1 N N N N N N 7.225  -4.575 -7.585  -2.902 2.369  -0.931 O1  USX 23 
USX O10 O2  O 0 1 N N N N N N 9.111  -5.392 -13.812 3.930  2.586  0.631  O10 USX 24 
USX O13 O3  O 0 1 N N N N N N 5.458  -1.897 -13.042 0.123  -0.748 -0.783 O13 USX 25 
USX O19 O4  O 0 1 N N N N N N 9.481  -6.102 -7.441  -4.088 0.060  -0.008 O19 USX 26 
USX O22 O5  O 0 1 N N N N N N 10.370 -6.613 -5.054  -6.576 -0.419 -0.620 O22 USX 27 
USX H1  H1  H 0 1 N N N N N N 5.796  -8.899 -11.701 7.429  -1.256 0.039  H1  USX 28 
USX H2  H2  H 0 1 N N N N N N 4.395  -1.518 -10.842 1.935  -3.103 0.057  H2  USX 29 
USX H3  H3  H 0 1 N N N N N N 4.190  -3.288 -10.618 0.507  -3.187 -1.003 H3  USX 30 
USX H4  H4  H 0 1 N N N N N N 5.683  -2.476 -10.036 2.112  -2.849 -1.696 H4  USX 31 
USX H5  H5  H 0 1 N N N N N N 10.674 -4.634 -11.614 -0.177 -0.970 1.994  H5  USX 32 
USX H6  H6  H 0 1 N N N N N N 11.082 -6.022 -9.597  -2.525 -1.461 1.440  H6  USX 33 
USX H7  H7  H 0 1 N N N N N N 6.998  -3.193 -9.924  -0.403 2.671  -0.214 H7  USX 34 
USX H8  H8  H 0 1 N N N N N N 5.403  -3.953 -6.799  -2.902 4.154  -1.973 H8  USX 35 
USX H9  H9  H 0 1 N N N N N N 6.216  -2.783 -7.893  -1.887 4.119  -0.511 H9  USX 36 
USX H10 H10 H 0 1 N N N N N N 5.424  -4.247 -8.571  -1.362 3.261  -1.980 H10 USX 37 
USX H11 H11 H 0 1 N N N N N N 3.959  -7.527 -10.894 5.999  -3.152 -0.602 H11 USX 38 
USX H12 H12 H 0 1 N N N N N N 10.456 -7.857 -8.049  -4.589 -1.144 1.594  H12 USX 39 
USX H13 H13 H 0 1 N N N N N N 11.535 -6.487 -7.619  -4.063 -2.001 0.126  H13 USX 40 
USX H14 H14 H 0 1 N N N N N N 4.021  -5.065 -11.099 3.572  -2.871 -0.800 H14 USX 41 
USX H15 H15 H 0 1 N N N N N N 7.753  -7.942 -12.861 6.432  0.943  0.495  H15 USX 42 
USX H17 H17 H 0 1 N N N N N N 9.594  -2.986 -12.662 1.367  2.201  1.638  H17 USX 43 
USX H18 H18 H 0 1 N N N N N N 8.293  -2.041 -11.862 1.625  0.487  2.044  H18 USX 44 
USX H19 H19 H 0 1 N N N N N N 7.538  -3.068 -14.072 1.738  1.580  -0.807 H19 USX 45 
USX H20 H20 H 0 1 N N N N N N 10.613 -9.044 -4.678  -6.393 -3.050 0.982  H20 USX 46 
USX H21 H21 H 0 1 N N N N N N 10.843 -9.401 -6.357  -7.720 -2.441 0.151  H21 USX 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 
USX O10 C7  DOUB N N 1  
USX C7  C9  SING N N 2  
USX C7  C5  SING N N 3  
USX C9  N8  SING N N 4  
USX C9  C8  SING N N 5  
USX O13 C11 DOUB N N 6  
USX C5  C6  DOUB Y N 7  
USX C5  C4  SING Y N 8  
USX C6  C1  SING Y N 9  
USX N8  C11 SING N N 10 
USX N8  C4  SING N N 11 
USX C11 C12 SING N N 12 
USX C8  C10 SING N N 13 
USX C4  C3  DOUB Y N 14 
USX C1  C2  DOUB Y N 15 
USX C3  C2  SING Y N 16 
USX C10 C13 DOUB Y N 17 
USX C10 C17 SING Y N 18 
USX C13 C14 SING Y N 19 
USX C17 C16 DOUB Y N 20 
USX C14 C15 DOUB Y N 21 
USX C16 C15 SING Y N 22 
USX C16 O1  SING N N 23 
USX C15 O19 SING N N 24 
USX C18 O1  SING N N 25 
USX O19 C20 SING N N 26 
USX C20 C21 SING N N 27 
USX C21 N23 SING N N 28 
USX C21 O22 DOUB N N 29 
USX C1  H1  SING N N 30 
USX C12 H2  SING N N 31 
USX C12 H3  SING N N 32 
USX C12 H4  SING N N 33 
USX C13 H5  SING N N 34 
USX C14 H6  SING N N 35 
USX C17 H7  SING N N 36 
USX C18 H8  SING N N 37 
USX C18 H9  SING N N 38 
USX C18 H10 SING N N 39 
USX C2  H11 SING N N 40 
USX C20 H12 SING N N 41 
USX C20 H13 SING N N 42 
USX C3  H14 SING N N 43 
USX C6  H15 SING N N 44 
USX C8  H17 SING N N 45 
USX C8  H18 SING N N 46 
USX C9  H19 SING N N 47 
USX N23 H20 SING N N 48 
USX N23 H21 SING N N 49 
# 
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 
USX InChI            InChI                1.06  "InChI=1S/C20H20N2O5/c1-12(23)22-15-6-4-3-5-14(15)20(25)16(22)9-13-7-8-17(18(10-13)26-2)27-11-19(21)24/h3-8,10,16H,9,11H2,1-2H3,(H2,21,24)/t16-/m0/s1" 
USX InChIKey         InChI                1.06  DUXGCVPXJWCVOO-INIZCTEOSA-N                                                                                                                            
USX SMILES_CANONICAL CACTVS               3.385 "COc1cc(C[C@@H]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O"                                                                                                    
USX SMILES           CACTVS               3.385 "COc1cc(C[CH]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O"                                                                                                      
USX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1c2ccccc2C(=O)[C@@H]1Cc3ccc(c(c3)OC)OCC(=O)N"                                                                                                  
USX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1c2ccccc2C(=O)C1Cc3ccc(c(c3)OC)OCC(=O)N"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           USX 
_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        "2-[4-[[(2~{S})-1-ethanoyl-3-oxidanylidene-2~{H}-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
USX "Create component" 2023-06-19 PDBJ 
USX "Initial release"  2024-06-19 RCSB 
USX "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            USX 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
