data_A1EF8
# 
_chem_comp.id                                    A1EF8 
_chem_comp.name                                  "6-nitro-1~{H}-indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        162.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF8 
_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        9KNC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EF8 C8 C1 C 0  1 Y N N N N N -17.441 6.983 -8.382 3.426  0.555  -0.001 C8 A1EF8 1  
A1EF8 O1 O1 O -1 1 N N N N N N -15.887 1.819 -4.359 -2.910 1.390  0.000  O1 A1EF8 2  
A1EF8 N2 N1 N 1  1 N N N N N N -15.668 3.052 -4.578 -2.552 0.226  -0.000 N2 A1EF8 3  
A1EF8 O2 O2 O 0  1 N N N N N N -14.825 3.774 -3.804 -3.381 -0.666 -0.000 O2 A1EF8 4  
A1EF8 C6 C2 C 0  1 Y N N N N N -16.363 3.675 -5.565 -1.109 -0.104 -0.000 C6 A1EF8 5  
A1EF8 C3 C3 C 0  1 Y N N N N N -15.965 4.935 -5.973 -0.177 0.911  -0.000 C3 A1EF8 6  
A1EF8 C1 C4 C 0  1 Y N N N N N -16.644 5.576 -6.920 1.179  0.603  0.005  C1 A1EF8 7  
A1EF8 N1 N2 N 0  1 Y N N N N N -16.457 6.801 -7.476 2.325  1.367  -0.001 N1 A1EF8 8  
A1EF8 C5 C5 C 0  1 Y N N N N N -18.217 5.882 -8.397 3.045  -0.733 -0.000 C5 A1EF8 9  
A1EF8 C2 C6 C 0  1 Y N N N N N -17.742 5.002 -7.495 1.580  -0.746 -0.000 C2 A1EF8 10 
A1EF8 C4 C7 C 0  1 Y N N N N N -18.177 3.788 -7.149 0.619  -1.758 0.000  C4 A1EF8 11 
A1EF8 C7 C8 C 0  1 Y N N N N N -17.519 3.076 -6.171 -0.709 -1.433 -0.000 C7 A1EF8 12 
A1EF8 H1 H1 H 0  1 N N N N N N -17.582 7.863 -8.992 4.450  0.898  -0.005 H1 A1EF8 13 
A1EF8 H2 H2 H 0  1 N N N N N N -15.101 5.400 -5.522 -0.499 1.942  -0.000 H2 A1EF8 14 
A1EF8 H3 H3 H 0  1 N N N N N N -15.727 7.447 -7.255 2.348  2.337  -0.005 H3 A1EF8 15 
A1EF8 H4 H4 H 0  1 N N N N N N -19.079 5.730 -9.029 3.695  -1.595 0.000  H4 A1EF8 16 
A1EF8 H5 H5 H 0  1 N N N N N N -19.044 3.365 -7.635 0.923  -2.794 0.000  H5 A1EF8 17 
A1EF8 H6 H6 H 0  1 N N N N N N -17.862 2.097 -5.869 -1.452 -2.216 0.000  H6 A1EF8 18 
# 
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 
A1EF8 C5 C8 DOUB Y N 1  
A1EF8 C5 C2 SING Y N 2  
A1EF8 C8 N1 SING Y N 3  
A1EF8 C2 C4 DOUB Y N 4  
A1EF8 C2 C1 SING Y N 5  
A1EF8 N1 C1 SING Y N 6  
A1EF8 C4 C7 SING Y N 7  
A1EF8 C1 C3 DOUB Y N 8  
A1EF8 C7 C6 DOUB Y N 9  
A1EF8 C3 C6 SING Y N 10 
A1EF8 C6 N2 SING N N 11 
A1EF8 N2 O1 SING N N 12 
A1EF8 N2 O2 DOUB N N 13 
A1EF8 C8 H1 SING N N 14 
A1EF8 C3 H2 SING N N 15 
A1EF8 N1 H3 SING N N 16 
A1EF8 C5 H4 SING N N 17 
A1EF8 C4 H5 SING N N 18 
A1EF8 C7 H6 SING N N 19 
# 
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 
A1EF8 InChI            InChI                1.06  "InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H" 
A1EF8 InChIKey         InChI                1.06  PSWCIARYGITEOY-UHFFFAOYSA-N                                 
A1EF8 SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1ccc2cc[nH]c2c1"                              
A1EF8 SMILES           CACTVS               3.385 "[O-][N+](=O)c1ccc2cc[nH]c2c1"                              
A1EF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)[N+](=O)[O-]"                            
A1EF8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)[N+](=O)[O-]"                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EF8 
_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        "6-nitro-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 
A1EF8 "Create component" 2024-11-22 PDBC 
A1EF8 "Initial release"  2025-04-16 RCSB 
# 
