data_U1O
# 
_chem_comp.id                                    U1O 
_chem_comp.name                                  "N-(9-oxidanylidenethioxanthen-2-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-11 
_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                        269.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U1O 
_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        8J9E 
_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 
U1O C01 C1  C 0 1 Y N N N N N -1.408 16.790 -7.214  4.330  1.763  -0.548 C01 U1O 1  
U1O C02 C2  C 0 1 Y N N N N N -0.963 15.831 -6.298  4.888  0.492  -0.511 C02 U1O 2  
U1O C03 C3  C 0 1 Y N N N N N -1.215 14.474 -6.541  4.115  -0.600 -0.199 C03 U1O 3  
U1O C04 C4  C 0 1 Y N N N N N -1.921 14.067 -7.687  2.753  -0.450 0.087  C04 U1O 4  
U1O C05 C5  C 0 1 Y N N N N N -2.396 15.030 -8.604  2.189  0.830  0.036  C05 U1O 5  
U1O C06 C6  C 0 1 Y N N N N N -2.128 16.394 -8.349  2.995  1.936  -0.273 C06 U1O 6  
U1O C08 C7  C 0 1 Y N N N N N -3.302 12.179 -9.248  0.173  -1.379 0.163  C08 U1O 7  
U1O C09 C8  C 0 1 Y N N N N N -3.700 13.270 -10.047 -0.211 -0.032 0.097  C09 U1O 8  
U1O C10 C9  C 0 1 N N N N N N -3.170 14.667 -9.844  0.764  1.044  0.301  C10 U1O 9  
U1O C11 C10 C 0 1 Y N N N N N -3.815 10.898 -9.510  -0.794 -2.371 -0.048 C11 U1O 10 
U1O C12 C11 C 0 1 Y N N N N N -4.723 10.688 -10.558 -2.098 -2.033 -0.312 C12 U1O 11 
U1O C13 C12 C 0 1 Y N N N N N -5.132 11.758 -11.364 -2.482 -0.693 -0.372 C13 U1O 12 
U1O C14 C13 C 0 1 Y N N N N N -4.620 13.045 -11.095 -1.548 0.308  -0.163 C14 U1O 13 
U1O C17 C14 C 0 1 N N N N N N -6.267 12.208 -13.590 -4.375 0.710  -0.036 C17 U1O 14 
U1O C18 C15 C 0 1 N N N N N N -7.308 11.603 -14.527 -5.840 1.005  -0.234 C18 U1O 15 
U1O N16 N1  N 0 1 N N N N N N -6.039 11.486 -12.427 -3.818 -0.363 -0.633 N16 U1O 16 
U1O O15 O1  O 0 1 N N N N N N -3.425 15.538 -10.664 0.384  2.132  0.698  O15 U1O 17 
U1O O20 O2  O 0 1 N N N N N N -5.732 13.267 -13.843 -3.698 1.437  0.660  O20 U1O 18 
U1O S07 S1  S 0 1 N N N N N N -2.128 12.313 -7.918  1.821  -1.876 0.504  S07 U1O 19 
U1O H1  H1  H 0 1 N N N N N N -1.197 17.836 -7.046  4.946  2.616  -0.789 H1  U1O 20 
U1O H2  H2  H 0 1 N N N N N N -0.429 16.134 -5.410  5.938  0.361  -0.730 H2  U1O 21 
U1O H3  H3  H 0 1 N N N N N N -0.863 13.732 -5.840  4.562  -1.583 -0.174 H3  U1O 22 
U1O H4  H4  H 0 1 N N N N N N -2.484 17.143 -9.040  2.563  2.926  -0.304 H4  U1O 23 
U1O H5  H5  H 0 1 N N N N N N -3.506 10.064 -8.897  -0.511 -3.412 -0.003 H5  U1O 24 
U1O H6  H6  H 0 1 N N N N N N -5.109 9.697  -10.744 -2.832 -2.809 -0.475 H6  U1O 25 
U1O H7  H7  H 0 1 N N N N N N -4.939 13.878 -11.705 -1.848 1.344  -0.210 H7  U1O 26 
U1O H8  H8  H 0 1 N N N N N N -7.453 12.267 -15.392 -6.432 0.165  0.128  H8  U1O 27 
U1O H9  H9  H 0 1 N N N N N N -6.961 10.619 -14.874 -6.107 1.904  0.322  H9  U1O 28 
U1O H10 H10 H 0 1 N N N N N N -8.261 11.487 -13.990 -6.040 1.160  -1.294 H10 U1O 29 
U1O H11 H11 H 0 1 N N N N N N -6.589 10.658 -12.321 -4.342 -0.906 -1.242 H11 U1O 30 
# 
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 
U1O C18 C17 SING N N 1  
U1O O20 C17 DOUB N N 2  
U1O C17 N16 SING N N 3  
U1O N16 C13 SING N N 4  
U1O C13 C14 DOUB Y N 5  
U1O C13 C12 SING Y N 6  
U1O C14 C09 SING Y N 7  
U1O O15 C10 DOUB N N 8  
U1O C12 C11 DOUB Y N 9  
U1O C09 C10 SING N N 10 
U1O C09 C08 DOUB Y N 11 
U1O C10 C05 SING N N 12 
U1O C11 C08 SING Y N 13 
U1O C08 S07 SING N N 14 
U1O C05 C06 DOUB Y N 15 
U1O C05 C04 SING Y N 16 
U1O C06 C01 SING Y N 17 
U1O S07 C04 SING N N 18 
U1O C04 C03 DOUB Y N 19 
U1O C01 C02 DOUB Y N 20 
U1O C03 C02 SING Y N 21 
U1O C01 H1  SING N N 22 
U1O C02 H2  SING N N 23 
U1O C03 H3  SING N N 24 
U1O C06 H4  SING N N 25 
U1O C11 H5  SING N N 26 
U1O C12 H6  SING N N 27 
U1O C14 H7  SING N N 28 
U1O C18 H8  SING N N 29 
U1O C18 H9  SING N N 30 
U1O C18 H10 SING N N 31 
U1O N16 H11 SING N N 32 
# 
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 
U1O InChI            InChI                1.06  "InChI=1S/C15H11NO2S/c1-9(17)16-10-6-7-14-12(8-10)15(18)11-4-2-3-5-13(11)19-14/h2-8H,1H3,(H,16,17)" 
U1O InChIKey         InChI                1.06  GLOTXRJEKGIJGO-UHFFFAOYSA-N                                                                         
U1O SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc2Sc3ccccc3C(=O)c2c1"                                                                   
U1O SMILES           CACTVS               3.385 "CC(=O)Nc1ccc2Sc3ccccc3C(=O)c2c1"                                                                   
U1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2c(c1)C(=O)c3ccccc3S2"                                                                 
U1O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc2c(c1)C(=O)c3ccccc3S2"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           U1O 
_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        "~{N}-(9-oxidanylidenethioxanthen-2-yl)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 
U1O "Create component" 2023-05-11 PDBJ 
U1O "Initial release"  2024-07-17 RCSB 
U1O "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            U1O 
_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               C18 
_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      ? 
# 
