data_A1IVS
# 
_chem_comp.id                                    A1IVS 
_chem_comp.name                                  "5,7-bis(fluoranyl)-1~{H}-indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-04 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        153.129 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVS 
_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        9HL0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IVS C02  C1 C 0 1 Y N N N N N -12.187 -55.127 8.088 -1.811 0.465  -0.002 C02  A1IVS 1  
A1IVS C03  C2 C 0 1 Y N N N N N -13.108 -55.774 7.259 -0.819 1.422  -0.002 C03  A1IVS 2  
A1IVS C04  C3 C 0 1 Y N N N N N -14.470 -55.386 7.297 0.522  1.028  -0.001 C04  A1IVS 3  
A1IVS C05  C4 C 0 1 Y N N N N N -14.879 -54.376 8.140 0.853  -0.338 0.000  C05  A1IVS 4  
A1IVS C07  C5 C 0 1 Y N N N N N -16.694 -55.035 7.103 2.771  0.834  0.001  C07  A1IVS 5  
A1IVS C08  C6 C 0 1 Y N N N N N -15.632 -55.809 6.627 1.794  1.754  -0.000 C08  A1IVS 6  
A1IVS C09  C7 C 0 1 Y N N N N N -13.934 -53.719 8.961 -0.164 -1.289 -0.000 C09  A1IVS 7  
A1IVS C11  C8 C 0 1 Y N N N N N -12.604 -54.099 8.930 -1.483 -0.886 -0.001 C11  A1IVS 8  
A1IVS F01  F1 F 0 1 N N N N N N -10.864 -55.466 8.084 -3.108 0.842  0.003  F01  A1IVS 9  
A1IVS F10  F2 F 0 1 N N N N N N -14.334 -52.718 9.795 0.141  -2.605 0.000  F10  A1IVS 10 
A1IVS N06  N1 N 0 1 Y N N N N N -16.226 -54.184 8.003 2.229  -0.422 0.001  N06  A1IVS 11 
A1IVS H031 H1 H 0 0 N N N N N N -12.784 -56.562 6.596 -1.077 2.471  -0.003 H031 A1IVS 12 
A1IVS H071 H2 H 0 0 N N N N N N -17.724 -55.117 6.789 3.829  1.052  0.001  H071 A1IVS 13 
A1IVS H081 H3 H 0 0 N N N N N N -15.693 -56.588 5.882 1.922  2.826  -0.001 H081 A1IVS 14 
A1IVS H111 H4 H 0 0 N N N N N N -11.886 -53.596 9.561 -2.269 -1.627 -0.001 H111 A1IVS 15 
A1IVS H061 H5 H 0 0 N N N N N N -16.770 -53.510 8.502 2.737  -1.249 0.002  H061 A1IVS 16 
# 
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 
A1IVS C08 C07  DOUB Y N 1  
A1IVS C08 C04  SING Y N 2  
A1IVS C07 N06  SING Y N 3  
A1IVS C03 C04  DOUB Y N 4  
A1IVS C03 C02  SING Y N 5  
A1IVS C04 C05  SING Y N 6  
A1IVS N06 C05  SING Y N 7  
A1IVS F01 C02  SING N N 8  
A1IVS C02 C11  DOUB Y N 9  
A1IVS C05 C09  DOUB Y N 10 
A1IVS C11 C09  SING Y N 11 
A1IVS C09 F10  SING N N 12 
A1IVS C03 H031 SING N N 13 
A1IVS C07 H071 SING N N 14 
A1IVS C08 H081 SING N N 15 
A1IVS C11 H111 SING N N 16 
A1IVS N06 H061 SING N N 17 
# 
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 
A1IVS InChI            InChI                1.06  "InChI=1S/C8H5F2N/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H" 
A1IVS InChIKey         InChI                1.06  WZPOGQRJXZGSMH-UHFFFAOYSA-N                              
A1IVS SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)c2[nH]ccc2c1"                                   
A1IVS SMILES           CACTVS               3.385 "Fc1cc(F)c2[nH]ccc2c1"                                   
A1IVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1cc(cc2F)F"                                   
A1IVS SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1cc(cc2F)F"                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IVS 
_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        "5,7-bis(fluoranyl)-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 
A1IVS "Create component" 2024-12-04 PDBE 
A1IVS "Initial release"  2025-07-30 RCSB 
# 
