data_IND
# 
_chem_comp.id                                    IND 
_chem_comp.name                                  INDOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        117.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IND 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        185L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
IND N1  N1  N 0 1 Y N N 28.556 7.358 3.183 -1.065 0.001  1.574  N1  IND 1  
IND C2  C2  C 0 1 Y N N 28.367 6.590 2.068 0.042  0.000  2.378  C2  IND 2  
IND C3  C3  C 0 1 Y N N 27.481 5.601 2.323 1.153  0.000  1.625  C3  IND 3  
IND C4  C4  C 0 1 Y N N 26.141 5.118 4.468 1.396  0.000  -0.996 C4  IND 4  
IND C5  C5  C 0 1 Y N N 26.002 5.525 5.765 0.685  0.000  -2.163 C5  IND 5  
IND C6  C6  C 0 1 Y N N 26.718 6.587 6.277 -0.702 0.000  -2.143 C6  IND 6  
IND C7  C7  C 0 1 Y N N 27.597 7.292 5.505 -1.387 0.001  -0.947 C7  IND 7  
IND C8  C8  C 0 1 Y N N 27.747 6.877 4.189 -0.683 -0.004 0.251  C8  IND 8  
IND C9  C9  C 0 1 Y N N 27.054 5.773 3.675 0.723  0.000  0.225  C9  IND 9  
IND HN1 HN1 H 0 1 N N N 29.191 8.153 3.252 -1.982 0.000  1.890  HN1 IND 10 
IND H2  H2  H 0 1 N N N 28.862 6.747 1.094 0.024  0.000  3.458  H2  IND 11 
IND H3  H3  H 0 1 N N N 27.176 4.830 1.594 2.172  0.000  1.984  H3  IND 12 
IND H4  H4  H 0 1 N N N 25.534 4.285 4.073 2.476  0.000  -1.020 H4  IND 13 
IND H5  H5  H 0 1 N N N 25.294 4.982 6.414 1.207  0.000  -3.109 H5  IND 14 
IND H6  H6  H 0 1 N N N 26.584 6.880 7.331 -1.250 0.000  -3.073 H6  IND 15 
IND H7  H7  H 0 1 N N N 28.154 8.148 5.920 -2.467 0.001  -0.942 H7  IND 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 
IND N1 C2  SING Y N 1  
IND N1 C8  SING Y N 2  
IND N1 HN1 SING N N 3  
IND C2 C3  DOUB Y N 4  
IND C2 H2  SING N N 5  
IND C3 C9  SING Y N 6  
IND C3 H3  SING N N 7  
IND C4 C5  DOUB Y N 8  
IND C4 C9  SING Y N 9  
IND C4 H4  SING N N 10 
IND C5 C6  SING Y N 11 
IND C5 H5  SING N N 12 
IND C6 C7  DOUB Y N 13 
IND C6 H6  SING N N 14 
IND C7 C8  SING Y N 15 
IND C7 H7  SING N N 16 
IND C8 C9  DOUB Y 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 
IND SMILES           ACDLabs              10.04 c1cccc2c1ccn2                                
IND InChI            InChI                1.02b InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H 
IND InChIKey         InChI                1.02b SIKJAQJRHWYJAI-UHFFFAOYAI                    
IND SMILES_CANONICAL CACTVS               3.341 [nH]1ccc2ccccc12                             
IND SMILES           CACTVS               3.341 [nH]1ccc2ccccc12                             
IND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc[nH]2                           
IND SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc[nH]2                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
IND "SYSTEMATIC NAME" ACDLabs              10.04 1H-indole 
IND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-indole 
# 
