data_ICO
# 
_chem_comp.id                                    ICO 
_chem_comp.name                                  "1H-INDOLE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-15 
_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                        161.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICO 
_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        ? 
_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 
ICO CAA CAA C 0 1 Y N N 16.112 50.669 28.639 -0.391 0.188  0.006  CAA ICO 1  
ICO CAD CAD C 0 1 Y N N 15.059 51.569 28.748 -0.936 1.469  -0.001 CAD ICO 2  
ICO CAI CAI C 0 1 Y N N 14.873 52.261 29.944 -2.305 1.627  -0.001 CAI ICO 3  
ICO CAJ CAJ C 0 1 Y N N 15.738 52.047 31.012 -3.138 0.517  -0.001 CAJ ICO 4  
ICO CAF CAF C 0 1 Y N N 16.789 51.144 30.894 -2.611 -0.756 -0.001 CAF ICO 5  
ICO CAB CAB C 0 1 Y N N 16.978 50.449 29.704 -1.232 -0.936 0.000  CAB ICO 6  
ICO NAE NAE N 0 1 Y N N 17.879 49.548 29.317 -0.426 -2.056 0.000  NAE ICO 7  
ICO CAG CAG C 0 1 Y N N 17.638 49.170 28.061 0.880  -1.699 0.000  CAG ICO 8  
ICO CAC CAC C 0 1 Y N N 16.571 49.838 27.625 0.987  -0.339 0.000  CAC ICO 9  
ICO CAH CAH C 0 1 N N N 15.947 49.678 26.240 2.227  0.445  0.000  CAH ICO 10 
ICO OAL OAL O 0 1 N N N 16.464 48.954 25.402 3.421  -0.182 -0.001 OAL ICO 11 
ICO OAK OAK O 0 1 N N N 14.903 50.284 25.949 2.179  1.660  0.000  OAK ICO 12 
ICO HAD HAD H 0 1 N N N 14.391 51.731 27.915 -0.290 2.334  -0.001 HAD ICO 13 
ICO HAI HAI H 0 1 N N N 14.058 52.963 30.041 -2.732 2.619  -0.001 HAI ICO 14 
ICO HAJ HAJ H 0 1 N N N 15.593 52.585 31.937 -4.209 0.653  -0.001 HAJ ICO 15 
ICO HAF HAF H 0 1 N N N 17.458 50.982 31.726 -3.268 -1.613 -0.001 HAF ICO 16 
ICO HAE HAE H 0 1 N N N 18.627 49.205 29.885 -0.749 -2.971 0.000  HAE ICO 17 
ICO HAG HAG H 0 1 N N N 18.209 48.448 27.496 1.712  -2.388 0.000  HAG ICO 18 
ICO HAL HAL H 0 1 N N N 15.947 48.972 24.605 4.239  0.335  -0.001 HAL ICO 19 
# 
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 
ICO CAA CAD SING Y N 1  
ICO CAA CAB DOUB Y N 2  
ICO CAA CAC SING Y N 3  
ICO CAD CAI DOUB Y N 4  
ICO CAD HAD SING N N 5  
ICO CAI CAJ SING Y N 6  
ICO CAI HAI SING N N 7  
ICO CAJ CAF DOUB Y N 8  
ICO CAJ HAJ SING N N 9  
ICO CAF CAB SING Y N 10 
ICO CAF HAF SING N N 11 
ICO CAB NAE SING Y N 12 
ICO NAE CAG SING Y N 13 
ICO NAE HAE SING N N 14 
ICO CAG CAC DOUB Y N 15 
ICO CAG HAG SING N N 16 
ICO CAC CAH SING N N 17 
ICO CAH OAL SING N N 18 
ICO CAH OAK DOUB N N 19 
ICO OAL HAL SING N N 20 
# 
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 
ICO SMILES           ACDLabs              10.04 "O=C(O)c2c1ccccc1nc2"                                                 
ICO SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1c[nH]c2ccccc12"                                              
ICO SMILES           CACTVS               3.341 "OC(=O)c1c[nH]c2ccccc12"                                              
ICO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C(=O)O"                                          
ICO SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C(=O)O"                                          
ICO InChI            InChI                1.03  "InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)" 
ICO InChIKey         InChI                1.03  KMAKOBLIOCQGJP-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 
ICO "SYSTEMATIC NAME" ACDLabs              10.04 "1H-indole-3-carboxylic acid" 
ICO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1H-indole-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ICO "Create component"  2005-11-15 RCSB 
ICO "Modify descriptor" 2011-06-04 RCSB 
#