data_A1LWK
# 
_chem_comp.id                                    A1LWK 
_chem_comp.name                                  "2-(3-oxidanyl-1H-indol-2-yl)indol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-16 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        262.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LWK 
_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        8XSA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1LWK C01 C1  C 0 1 Y N N N N N -12.388 -5.567  -0.850 5.295  -0.525 -0.007 C01 A1LWK 1  
A1LWK C02 C2  C 0 1 Y N N N N N -12.967 -4.479  -0.197 5.237  0.863  -0.000 C02 A1LWK 2  
A1LWK C03 C3  C 0 1 Y N N N N N -13.950 -4.679  0.764  4.023  1.517  0.003  C03 A1LWK 3  
A1LWK C04 C4  C 0 1 Y N N N N N -14.368 -5.997  1.082  2.841  0.784  -0.000 C04 A1LWK 4  
A1LWK C05 C5  C 0 1 Y N N N N N -13.797 -7.065  0.438  2.905  -0.624 -0.007 C05 A1LWK 5  
A1LWK C06 C6  C 0 1 Y N N N N N -12.795 -6.862  -0.540 4.149  -1.266 -0.011 C06 A1LWK 6  
A1LWK C07 C7  C 0 1 Y N N N N N -14.422 -8.208  0.975  1.525  -1.105 -0.009 C07 A1LWK 7  
A1LWK C08 C8  C 0 1 Y N N N N N -15.335 -7.788  1.914  0.711  0.024  -0.003 C08 A1LWK 8  
A1LWK C10 C9  C 0 1 N N N N N N -16.217 -8.729  2.710  -0.701 0.019  -0.002 C10 A1LWK 9  
A1LWK C12 C10 C 0 1 Y N N N N N -17.338 -10.695 3.496  -2.797 -0.737 -0.009 C12 A1LWK 10 
A1LWK C13 C11 C 0 1 Y N N N N N -17.830 -11.986 3.719  -3.937 -1.542 -0.014 C13 A1LWK 11 
A1LWK C14 C12 C 0 1 Y N N N N N -18.756 -12.210 4.746  -5.194 -0.964 -0.007 C14 A1LWK 12 
A1LWK C15 C13 C 0 1 Y N N N N N -19.194 -11.127 5.554  -5.341 0.410  0.003  C15 A1LWK 13 
A1LWK C16 C14 C 0 1 Y N N N N N -18.708 -9.831  5.329  -4.223 1.230  0.007  C16 A1LWK 14 
A1LWK C17 C15 C 0 1 Y N N N N N -17.784 -9.606  4.304  -2.956 0.666  0.002  C17 A1LWK 15 
A1LWK C18 C16 C 0 1 N N N N N N -17.088 -8.350  3.827  -1.587 1.226  0.004  C18 A1LWK 16 
A1LWK N09 N1  N 0 1 Y N N N N N -15.302 -6.458  1.974  1.512  1.151  0.002  N09 A1LWK 17 
A1LWK N11 N2  N 0 1 N N N N N N -16.351 -10.153 2.478  -1.471 -1.046 -0.013 N11 A1LWK 18 
A1LWK O19 O1  O 0 1 N N N N N N -17.208 -7.257  4.266  -1.257 2.394  0.010  O19 A1LWK 19 
A1LWK O20 O2  O 0 1 N N N N N N -14.181 -9.543  0.639  1.117  -2.397 -0.016 O20 A1LWK 20 
A1LWK H1  H1  H 0 1 N N N N N N -11.624 -5.405  -1.596 6.255  -1.021 -0.014 H1  A1LWK 21 
A1LWK H2  H2  H 0 1 N N N N N N -12.649 -3.476  -0.440 6.152  1.436  0.003  H2  A1LWK 22 
A1LWK H3  H3  H 0 1 N N N N N N -14.395 -3.834  1.268  3.991  2.596  0.009  H3  A1LWK 23 
A1LWK H4  H4  H 0 1 N N N N N N -12.348 -7.707  -1.043 4.202  -2.345 -0.017 H4  A1LWK 24 
A1LWK H5  H5  H 0 1 N N N N N N -17.497 -12.807 3.101  -3.837 -2.618 -0.022 H5  A1LWK 25 
A1LWK H6  H6  H 0 1 N N N N N N -19.136 -13.205 4.923  -6.071 -1.595 -0.011 H6  A1LWK 26 
A1LWK H7  H7  H 0 1 N N N N N N -19.906 -11.303 6.347  -6.329 0.847  0.008  H7  A1LWK 27 
A1LWK H8  H8  H 0 1 N N N N N N -19.046 -9.010  5.945  -4.338 2.304  0.015  H8  A1LWK 28 
A1LWK H9  H9  H 0 1 N N N N N N -15.866 -5.889  2.572  1.187  2.065  0.007  H9  A1LWK 29 
A1LWK H10 H10 H 0 1 N N N N N N -14.744 -10.107 1.156  0.999  -2.777 0.866  H10 A1LWK 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 
A1LWK C01 C06 DOUB Y N 1  
A1LWK C01 C02 SING Y N 2  
A1LWK C06 C05 SING Y N 3  
A1LWK C02 C03 DOUB Y N 4  
A1LWK C05 C07 SING Y N 5  
A1LWK C05 C04 DOUB Y N 6  
A1LWK O20 C07 SING N N 7  
A1LWK C03 C04 SING Y N 8  
A1LWK C07 C08 DOUB Y N 9  
A1LWK C04 N09 SING Y N 10 
A1LWK C08 N09 SING Y N 11 
A1LWK C08 C10 SING N N 12 
A1LWK N11 C10 DOUB N N 13 
A1LWK N11 C12 SING N N 14 
A1LWK C10 C18 SING N N 15 
A1LWK C12 C13 DOUB Y N 16 
A1LWK C12 C17 SING Y N 17 
A1LWK C13 C14 SING Y N 18 
A1LWK C18 O19 DOUB N N 19 
A1LWK C18 C17 SING N N 20 
A1LWK C17 C16 DOUB Y N 21 
A1LWK C14 C15 DOUB Y N 22 
A1LWK C16 C15 SING Y N 23 
A1LWK C01 H1  SING N N 24 
A1LWK C02 H2  SING N N 25 
A1LWK C03 H3  SING N N 26 
A1LWK C06 H4  SING N N 27 
A1LWK C13 H5  SING N N 28 
A1LWK C14 H6  SING N N 29 
A1LWK C15 H7  SING N N 30 
A1LWK C16 H8  SING N N 31 
A1LWK N09 H9  SING N N 32 
A1LWK O20 H10 SING N N 33 
# 
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 
A1LWK InChI            InChI                1.06  "InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H" 
A1LWK InChIKey         InChI                1.06  QQILFGKZUJYXGS-UHFFFAOYSA-N                                                                      
A1LWK SMILES_CANONICAL CACTVS               3.385 "Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O"                                                            
A1LWK SMILES           CACTVS               3.385 "Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O"                                                            
A1LWK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O"                                                        
A1LWK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c([nH]2)C3=Nc4ccccc4C3=O)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1LWK 
_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-(3-oxidanyl-1~{H}-indol-2-yl)indol-3-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LWK "Create component" 2024-01-16 PDBJ 
A1LWK "Initial release"  2025-01-15 RCSB 
# 
