data_JY6
# 
_chem_comp.id                                    JY6 
_chem_comp.name                                  "(3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-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                         indirubin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-16 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                     JY6 
_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        7ZUB 
_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.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 
JY6 N1  N1  N 0 1 N N N 161.711 164.058 163.062 2.878  -1.832 -0.067 N1  JY6 1  
JY6 C7  C1  C 0 1 N N N 161.011 164.606 159.534 -0.438 -0.382 -0.004 C7  JY6 2  
JY6 C8  C2  C 0 1 N N N 160.175 164.206 158.512 -1.049 0.963  -0.123 C8  JY6 3  
JY6 C9  C3  C 0 1 Y N N 160.531 164.895 157.313 -2.504 0.734  -0.055 C9  JY6 4  
JY6 O1  O1  O 0 1 N N N 162.760 165.650 161.813 0.965  -3.074 -0.143 O1  JY6 5  
JY6 C1  C4  C 0 1 Y N N 159.207 161.323 163.314 4.497  1.542  0.102  C1  JY6 6  
JY6 C5  C5  C 0 1 Y N N 159.313 162.289 161.107 2.105  1.673  0.110  C5  JY6 7  
JY6 C6  C6  C 0 1 N N N 161.083 164.231 160.902 0.911  -0.672 -0.015 C6  JY6 8  
JY6 C4  C7  C 0 1 Y N N 160.302 163.172 161.535 2.036  0.283  0.038  C4  JY6 9  
JY6 C3  C8  C 0 1 Y N N 160.728 163.104 162.874 3.211  -0.483 0.001  C3  JY6 10 
JY6 C2  C9  C 0 1 Y N N 160.189 162.188 163.768 4.440  0.163  0.034  C2  JY6 11 
JY6 N   N2  N 0 1 N N N 161.881 165.542 159.008 -1.465 -1.288 0.128  N   JY6 12 
JY6 C   C10 C 0 1 Y N N 158.775 161.373 161.997 3.336  2.296  0.139  C   JY6 13 
JY6 O   O2  O 0 1 N N N 159.233 163.383 158.586 -0.473 2.027  -0.250 O   JY6 14 
JY6 C10 C11 C 0 1 Y N N 160.085 164.905 155.994 -3.602 1.593  -0.115 C10 JY6 15 
JY6 C11 C12 C 0 1 Y N N 160.707 165.721 155.062 -4.878 1.079  -0.028 C11 JY6 16 
JY6 C12 C13 C 0 1 Y N N 161.770 166.533 155.427 -5.070 -0.285 0.119  C12 JY6 17 
JY6 C13 C14 C 0 1 Y N N 162.233 166.547 156.733 -3.992 -1.145 0.179  C13 JY6 18 
JY6 C14 C15 C 0 1 Y N N 161.609 165.727 157.663 -2.696 -0.648 0.094  C14 JY6 19 
JY6 C15 C16 C 0 1 N N N 161.919 164.733 161.880 1.545  -2.008 -0.084 C15 JY6 20 
JY6 H9  H1  H 0 1 N N N 162.194 164.230 163.920 3.525  -2.554 -0.103 H9  JY6 21 
JY6 H1  H2  H 0 1 N N N 158.774 160.603 163.992 5.457  2.036  0.127  H1  JY6 22 
JY6 H3  H3  H 0 1 N N N 158.967 162.318 160.084 1.199  2.260  0.138  H3  JY6 23 
JY6 H2  H4  H 0 1 N N N 160.527 162.151 164.793 5.353  -0.413 0.006  H2  JY6 24 
JY6 H8  H5  H 0 1 N N N 162.598 166.014 159.521 -1.345 -2.246 0.227  H8  JY6 25 
JY6 H   H6  H 0 1 N N N 158.010 160.689 161.661 3.394  3.373  0.195  H   JY6 26 
JY6 H4  H7  H 0 1 N N N 159.257 164.279 155.698 -3.453 2.657  -0.229 H4  JY6 27 
JY6 H5  H8  H 0 1 N N N 160.360 165.724 154.039 -5.731 1.741  -0.075 H5  JY6 28 
JY6 H6  H9  H 0 1 N N N 162.242 167.161 154.686 -6.073 -0.680 0.187  H6  JY6 29 
JY6 H7  H10 H 0 1 N N N 163.059 167.180 157.020 -4.156 -2.207 0.294  H7  JY6 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 
JY6 C11 C12 DOUB Y N 1  
JY6 C11 C10 SING Y N 2  
JY6 C12 C13 SING Y N 3  
JY6 C10 C9  DOUB Y N 4  
JY6 C13 C14 DOUB Y N 5  
JY6 C9  C14 SING Y N 6  
JY6 C9  C8  SING N N 7  
JY6 C14 N   SING N N 8  
JY6 C8  O   DOUB N N 9  
JY6 C8  C7  SING N N 10 
JY6 N   C7  SING N N 11 
JY6 C7  C6  DOUB N Z 12 
JY6 C6  C4  SING N N 13 
JY6 C6  C15 SING N N 14 
JY6 C5  C4  DOUB Y N 15 
JY6 C5  C   SING Y N 16 
JY6 C4  C3  SING Y N 17 
JY6 O1  C15 DOUB N N 18 
JY6 C15 N1  SING N N 19 
JY6 C   C1  DOUB Y N 20 
JY6 C3  N1  SING N N 21 
JY6 C3  C2  DOUB Y N 22 
JY6 C1  C2  SING Y N 23 
JY6 N1  H9  SING N N 24 
JY6 C1  H1  SING N N 25 
JY6 C5  H3  SING N N 26 
JY6 C2  H2  SING N N 27 
JY6 N   H8  SING N N 28 
JY6 C   H   SING N N 29 
JY6 C10 H4  SING N N 30 
JY6 C11 H5  SING N N 31 
JY6 C12 H6  SING N N 32 
JY6 C13 H7  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 
JY6 InChI            InChI                1.06  "InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13-" 
JY6 InChIKey         InChI                1.06  CRDNMYFJWFXOCH-YPKPFQOOSA-N                                                                                     
JY6 SMILES_CANONICAL CACTVS               3.385 O=C1Nc2ccccc2\C1=C/3Nc4ccccc4C/3=O                                                                              
JY6 SMILES           CACTVS               3.385 O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O                                                                                 
JY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)/C(=C/3\C(=O)c4ccccc4N3)/C(=O)N2"                                                                   
JY6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           JY6 
_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-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      JY6 
_pdbx_chem_comp_synonyms.name         indirubin 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JY6 "Create component"  2022-05-16 PDBE 
JY6 "Modify descriptor" 2022-08-22 RCSB 
JY6 "Initial release"   2022-11-23 RCSB 
# 
