data_DEN
# 
_chem_comp.id                                    DEN 
_chem_comp.name                                  INDENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8" 
_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                    2011-06-04 
_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                        116.160 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEN 
_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        183L 
_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 
DEN C1  C1  C 0 1 N N N 27.860 8.128 4.277 1.167  0.000  -1.647 C1  DEN 1  
DEN C2  C2  C 0 1 N N N 28.328 8.019 2.898 -0.099 0.000  -2.471 C2  DEN 2  
DEN C3  C3  C 0 1 N N N 27.809 6.754 2.339 -1.131 0.000  -1.645 C3  DEN 3  
DEN C4  C4  C 0 1 Y N N 26.331 4.967 3.468 -1.394 0.000  0.963  C4  DEN 4  
DEN C5  C5  C 0 1 Y N N 25.690 4.614 4.635 -0.712 0.000  2.162  C5  DEN 5  
DEN C6  C6  C 0 1 Y N N 25.755 5.385 5.766 0.670  0.000  2.181  C6  DEN 6  
DEN C7  C7  C 0 1 Y N N 26.440 6.571 5.740 1.381  0.000  0.992  C7  DEN 7  
DEN C8  C8  C 0 1 Y N N 27.095 6.930 4.569 0.710  0.000  -0.208 C8  DEN 8  
DEN C9  C9  C 0 1 Y N N 27.007 6.143 3.433 -0.685 0.000  -0.240 C9  DEN 9  
DEN H11 1H1 H 0 1 N N N 28.685 8.306 5.004 1.753  -0.894 -1.856 H11 DEN 10 
DEN H12 2H1 H 0 1 N N N 27.290 9.066 4.471 1.753  0.894  -1.856 H12 DEN 11 
DEN H2  H2  H 0 1 N N N 28.958 8.757 2.374 -0.151 0.000  -3.550 H2  DEN 12 
DEN H3  H3  H 0 1 N N N 27.982 6.353 1.326 -2.164 -0.000 -1.959 H3  DEN 13 
DEN H4  H4  H 0 1 N N N 26.303 4.318 2.576 -2.474 0.000  0.955  H4  DEN 14 
DEN H5  H5  H 0 1 N N N 25.103 3.680 4.664 -1.262 0.000  3.092  H5  DEN 15 
DEN H6  H6  H 0 1 N N N 25.258 5.052 6.693 1.197  0.000  3.123  H6  DEN 16 
DEN H7  H7  H 0 1 N N N 26.463 7.216 6.634 2.461  0.000  1.008  H7  DEN 17 
# 
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 
DEN C1 C2  SING N N 1  
DEN C1 C8  SING N N 2  
DEN C1 H11 SING N N 3  
DEN C1 H12 SING N N 4  
DEN C2 C3  DOUB N N 5  
DEN C2 H2  SING N N 6  
DEN C3 C9  SING N N 7  
DEN C3 H3  SING N N 8  
DEN C4 C5  DOUB Y N 9  
DEN C4 C9  SING Y N 10 
DEN C4 H4  SING N N 11 
DEN C5 C6  SING Y N 12 
DEN C5 H5  SING N N 13 
DEN C6 C7  DOUB Y N 14 
DEN C6 H6  SING N N 15 
DEN C7 C8  SING Y N 16 
DEN C7 H7  SING N N 17 
DEN C8 C9  DOUB Y N 18 
# 
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 
DEN SMILES           ACDLabs              10.04 c1cccc2c1C=CC2                                   
DEN SMILES_CANONICAL CACTVS               3.341 C1C=Cc2ccccc12                                   
DEN SMILES           CACTVS               3.341 C1C=Cc2ccccc12                                   
DEN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC=C2"                               
DEN SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CC=C2"                               
DEN InChI            InChI                1.03  "InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" 
DEN InChIKey         InChI                1.03  YBYIRNPNPLQARY-UHFFFAOYSA-N                      
# 
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 
DEN "SYSTEMATIC NAME" ACDLabs              10.04 1H-indene 
DEN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-indene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DEN "Create component"  1999-07-08 RCSB 
DEN "Modify descriptor" 2011-06-04 RCSB 
# 
