data_A1D48
# 
_chem_comp.id                                    A1D48 
_chem_comp.name                                  "(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-21 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        277.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D48 
_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        8XGT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D48 C10 C1  C 0 1 Y N N N N N -20.939 29.984 13.598 -2.987 -1.182 0.197  C10 A1D48 1  
A1D48 C13 C2  C 0 1 Y N N N N N -18.713 33.281 10.866 1.220  0.959  0.116  C13 A1D48 2  
A1D48 C15 C3  C 0 1 Y N N N N N -17.505 34.522 9.317  3.399  1.656  0.849  C15 A1D48 3  
A1D48 C20 C4  C 0 1 Y N N N N N -19.875 34.973 9.590  3.148  -0.349 -0.495 C20 A1D48 4  
A1D48 C21 C5  C 0 1 Y N N N N N -19.865 33.973 10.563 1.771  -0.146 -0.535 C21 A1D48 5  
A1D48 O01 O1  O 0 1 N N N N N N -21.545 31.833 10.685 0.366  -1.712 0.709  O01 A1D48 6  
A1D48 C02 C6  C 0 1 N N N N N N -21.097 31.333 11.652 -0.749 -1.276 0.488  C02 A1D48 7  
A1D48 C03 C7  C 0 1 N N N N N N -19.757 31.504 12.263 -1.085 0.124  0.178  C03 A1D48 8  
A1D48 C04 C8  C 0 1 Y N N N N N -19.689 30.634 13.477 -2.554 0.134  -0.005 C04 A1D48 9  
A1D48 C05 C9  C 0 1 Y N N N N N -18.661 30.423 14.392 -3.473 1.138  -0.314 C05 A1D48 10 
A1D48 O06 O2  O 0 1 N N N N N N -17.422 31.071 14.299 -3.050 2.414  -0.510 O06 A1D48 11 
A1D48 C07 C10 C 0 1 Y N N N N N -18.893 29.539 15.441 -4.819 0.826  -0.420 C07 A1D48 12 
A1D48 C08 C11 C 0 1 Y N N N N N -20.153 28.880 15.545 -5.246 -0.475 -0.220 C08 A1D48 13 
A1D48 C09 C12 C 0 1 Y N N N N N -21.173 29.106 14.619 -4.342 -1.474 0.086  C09 A1D48 14 
A1D48 N11 N1  N 0 1 N N N N N N -21.836 30.407 12.471 -1.889 -1.986 0.483  N11 A1D48 15 
A1D48 C12 C13 C 0 1 N N N N N N -18.717 32.213 11.918 -0.229 1.183  0.081  C12 A1D48 16 
A1D48 C14 C14 C 0 1 Y N N N N N -17.514 33.545 10.263 2.051  1.854  0.810  C14 A1D48 17 
A1D48 C16 C15 C 0 1 Y N N N N N -18.694 35.223 9.000  3.965  0.563  0.200  C16 A1D48 18 
A1D48 N17 N2  N 0 1 Y N N N N N -18.892 36.206 8.137  5.255  0.100  0.058  N17 A1D48 19 
A1D48 C18 C16 C 0 1 Y N N N N N -20.177 36.537 8.204  5.201  -1.033 -0.694 C18 A1D48 20 
A1D48 N19 N3  N 0 1 Y N N N N N -20.839 35.795 9.097  3.969  -1.300 -1.013 N19 A1D48 21 
A1D48 H1  H1  H 0 1 N N N N N N -16.586 34.765 8.805  4.030  2.349  1.385  H1  A1D48 22 
A1D48 H2  H2  H 0 1 N N N N N N -20.778 33.737 11.089 1.134  -0.838 -1.066 H2  A1D48 23 
A1D48 H3  H3  H 0 1 N N N N N N -16.863 30.791 15.015 -2.821 2.616  -1.428 H3  A1D48 24 
A1D48 H4  H4  H 0 1 N N N N N N -18.122 29.353 16.174 -5.535 1.598  -0.659 H4  A1D48 25 
A1D48 H5  H5  H 0 1 N N N N N N -20.322 28.190 16.359 -6.296 -0.712 -0.303 H5  A1D48 26 
A1D48 H6  H6  H 0 1 N N N N N N -22.123 28.600 14.707 -4.690 -2.485 0.239  H6  A1D48 27 
A1D48 H7  H7  H 0 1 N N N N N N -22.776 30.101 12.317 -1.941 -2.939 0.659  H7  A1D48 28 
A1D48 H8  H8  H 0 1 N N N N N N -17.787 32.015 12.430 -0.619 2.185  -0.021 H8  A1D48 29 
A1D48 H9  H9  H 0 1 N N N N N N -16.617 33.003 10.526 1.619  2.706  1.315  H9  A1D48 30 
A1D48 H10 H10 H 0 1 N N N N N N -18.203 36.623 7.544  6.056  0.510  0.421  H10 A1D48 31 
A1D48 H11 H11 H 0 1 N N N N N N -20.633 37.314 7.608  6.056  -1.628 -0.978 H11 A1D48 32 
# 
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 
A1D48 N17 C18 SING Y N 1  
A1D48 N17 C16 SING Y N 2  
A1D48 C18 N19 DOUB Y N 3  
A1D48 C16 C15 DOUB Y N 4  
A1D48 C16 C20 SING Y N 5  
A1D48 N19 C20 SING Y N 6  
A1D48 C15 C14 SING Y N 7  
A1D48 C20 C21 DOUB Y N 8  
A1D48 C14 C13 DOUB Y N 9  
A1D48 C21 C13 SING Y N 10 
A1D48 O01 C02 DOUB N N 11 
A1D48 C13 C12 SING N N 12 
A1D48 C02 C03 SING N N 13 
A1D48 C02 N11 SING N N 14 
A1D48 C12 C03 DOUB N Z 15 
A1D48 C03 C04 SING N N 16 
A1D48 N11 C10 SING N N 17 
A1D48 C04 C10 DOUB Y N 18 
A1D48 C04 C05 SING Y N 19 
A1D48 C10 C09 SING Y N 20 
A1D48 O06 C05 SING N N 21 
A1D48 C05 C07 DOUB Y N 22 
A1D48 C09 C08 DOUB Y N 23 
A1D48 C07 C08 SING Y N 24 
A1D48 C15 H1  SING N N 25 
A1D48 C21 H2  SING N N 26 
A1D48 O06 H3  SING N N 27 
A1D48 C07 H4  SING N N 28 
A1D48 C08 H5  SING N N 29 
A1D48 C09 H6  SING N N 30 
A1D48 N11 H7  SING N N 31 
A1D48 C12 H8  SING N N 32 
A1D48 C14 H9  SING N N 33 
A1D48 N17 H10 SING N N 34 
A1D48 C18 H11 SING N N 35 
# 
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 
A1D48 InChI            InChI                1.06  "InChI=1S/C16H11N3O2/c20-14-3-1-2-12-15(14)10(16(21)19-12)6-9-4-5-11-13(7-9)18-8-17-11/h1-8,20H,(H,17,18)(H,19,21)/b10-6-" 
A1D48 InChIKey         InChI                1.06  SDUHFKYEVPUWDL-POHAHGRESA-N                                                                                                
A1D48 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc2NC(=O)\C(=C/c3ccc4[nH]cnc4c3)c12"                                                                                 
A1D48 SMILES           CACTVS               3.385 "Oc1cccc2NC(=O)C(=Cc3ccc4[nH]cnc4c3)c12"                                                                                   
A1D48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)/C(=C/c3ccc4c(c3)nc[nH]4)/C(=O)N2"                                                                          
A1D48 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)C(=Cc3ccc4c(c3)nc[nH]4)C(=O)N2"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1D48 
_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        "(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-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 
A1D48 "Create component" 2023-12-21 PDBC 
A1D48 "Initial release"  2024-06-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D48 
_pdbx_chem_comp_synonyms.name         "(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
