data_I6A
# 
_chem_comp.id                                    I6A 
_chem_comp.name                                  "5-methoxy-6-pyridin-4-yl-1~{H}-indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-12 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        224.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I6A 
_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        7R52 
_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 
I6A C1  C1  C 0 1 Y N N 37.517 32.587 12.171 -0.176 0.177  -0.020 C1  I6A 1  
I6A C2  C2  C 0 1 Y N N 36.562 32.719 13.189 0.693  1.257  -0.122 C2  I6A 2  
I6A C3  C3  C 0 1 Y N N 38.497 31.580 12.198 0.325  -1.128 0.100  C3  I6A 3  
I6A C13 C4  C 0 1 Y N N 37.660 35.892 10.388 -3.833 -0.080 -0.858 C13 I6A 4  
I6A C14 C5  C 0 1 Y N N 37.144 34.245 8.787  -3.589 1.553  0.756  C14 I6A 5  
I6A C15 C6  C 0 1 Y N N 37.184 33.246 9.765  -2.224 1.363  0.806  C15 I6A 6  
I6A C16 C7  C 0 1 Y N N 37.710 34.934 11.401 -2.476 -0.326 -0.879 C16 I6A 7  
I6A C17 C8  C 0 1 N N N 40.383 30.447 11.036 0.044  -3.479 0.320  C17 I6A 8  
I6A C4  C9  C 0 1 Y N N 36.612 31.804 14.239 2.065  1.044  -0.106 C4  I6A 9  
I6A C5  C10 C 0 1 Y N N 37.585 30.823 14.279 2.565  -0.267 0.014  C5  I6A 10 
I6A N6  N1  N 0 1 Y N N 35.823 31.705 15.327 3.153  1.888  -0.187 N6  I6A 11 
I6A C7  C11 C 0 1 Y N N 38.536 30.672 13.266 1.685  -1.348 0.117  C7  I6A 12 
I6A C8  C12 C 0 1 Y N N 36.184 30.693 16.075 4.310  1.161  -0.122 C8  I6A 13 
I6A C9  C13 C 0 1 Y N N 37.245 30.067 15.540 4.024  -0.146 -0.000 C9  I6A 14 
I6A C10 C14 C 0 1 Y N N 37.489 33.593 11.085 -1.640 0.407  -0.031 C10 I6A 15 
I6A N11 N2  N 0 1 Y N N 37.381 35.531 9.121  -4.343 0.835  -0.056 N11 I6A 16 
I6A O12 O1  O 0 1 N N N 39.425 31.511 11.152 -0.533 -2.177 0.200  O12 I6A 17 
I6A H1  H1  H 0 1 N N N 35.816 33.500 13.161 0.303  2.259  -0.215 H1  I6A 18 
I6A H2  H2  H 0 1 N N N 37.846 36.930 10.621 -4.487 -0.642 -1.509 H2  I6A 19 
I6A H3  H3  H 0 1 N N N 36.923 33.987 7.762  -4.049 2.292  1.395  H3  I6A 20 
I6A H4  H4  H 0 1 N N N 36.982 32.218 9.504  -1.613 1.954  1.473  H4  I6A 21 
I6A H5  H5  H 0 1 N N N 37.918 35.227 12.419 -2.065 -1.075 -1.541 H5  I6A 22 
I6A H6  H6  H 0 1 N N N 41.001 30.606 10.140 -0.749 -4.223 0.391  H6  I6A 23 
I6A H7  H7  H 0 1 N N N 41.026 30.434 11.928 0.659  -3.685 -0.557 H7  I6A 24 
I6A H8  H8  H 0 1 N N N 39.855 29.486 10.951 0.664  -3.520 1.216  H8  I6A 25 
I6A H9  H9  H 0 1 N N N 35.064 32.322 15.535 3.105  2.852  -0.276 H9  I6A 26 
I6A H10 H10 H 0 1 N N N 39.274 29.885 13.304 2.070  -2.353 0.209  H10 I6A 27 
I6A H11 H11 H 0 1 N N N 35.697 30.402 16.994 5.306  1.576  -0.163 H11 I6A 28 
I6A H12 H12 H 0 1 N N N 37.752 29.198 15.933 4.736  -0.955 0.074  H12 I6A 29 
# 
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 
I6A C14 N11 DOUB Y N 1  
I6A C14 C15 SING Y N 2  
I6A N11 C13 SING Y N 3  
I6A C15 C10 DOUB Y N 4  
I6A C13 C16 DOUB Y N 5  
I6A C17 O12 SING N N 6  
I6A C10 C16 SING Y N 7  
I6A C10 C1  SING N N 8  
I6A O12 C3  SING N N 9  
I6A C1  C3  DOUB Y N 10 
I6A C1  C2  SING Y N 11 
I6A C3  C7  SING Y N 12 
I6A C2  C4  DOUB Y N 13 
I6A C7  C5  DOUB Y N 14 
I6A C4  C5  SING Y N 15 
I6A C4  N6  SING Y N 16 
I6A C5  C9  SING Y N 17 
I6A N6  C8  SING Y N 18 
I6A C9  C8  DOUB Y N 19 
I6A C2  H1  SING N N 20 
I6A C13 H2  SING N N 21 
I6A C14 H3  SING N N 22 
I6A C15 H4  SING N N 23 
I6A C16 H5  SING N N 24 
I6A C17 H6  SING N N 25 
I6A C17 H7  SING N N 26 
I6A C17 H8  SING N N 27 
I6A N6  H9  SING N N 28 
I6A C7  H10 SING N N 29 
I6A C8  H11 SING N N 30 
I6A C9  H12 SING N N 31 
# 
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 
I6A InChI            InChI                1.06  "InChI=1S/C14H12N2O/c1-17-14-8-11-4-7-16-13(11)9-12(14)10-2-5-15-6-3-10/h2-9,16H,1H3" 
I6A InChIKey         InChI                1.06  CCGSQZWVGGCGET-UHFFFAOYSA-N                                                           
I6A SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc[nH]c2cc1c3ccncc3"                                                          
I6A SMILES           CACTVS               3.385 "COc1cc2cc[nH]c2cc1c3ccncc3"                                                          
I6A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc[nH]c2cc1c3ccncc3"                                                          
I6A SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc[nH]c2cc1c3ccncc3"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           I6A 
_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        "5-methoxy-6-pyridin-4-yl-1~{H}-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I6A "Create component"  2022-02-12 PDBE 
I6A "Initial release"   2022-03-23 RCSB 
I6A "Modify descriptor" 2022-08-22 RCSB 
# 
