data_IAC
# 
_chem_comp.id                                    IAC 
_chem_comp.name                                  "1H-INDOL-3-YLACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INDOLE ACETIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        175.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IAC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
IAC C    C    C 0 1 Y N N -19.871 4.033 -8.448  -2.768 -0.432 1.894 C    IAC 1  
IAC C1   C1   C 0 1 Y N N -21.117 4.846 -8.491  -2.730 0.729  2.669 C1   IAC 2  
IAC C2   C2   C 0 1 Y N N -21.794 5.116 -7.299  -1.677 1.644  2.470 C2   IAC 3  
IAC C3   C3   C 0 1 Y N N -21.275 4.617 -6.097  -0.704 1.364  1.504 C3   IAC 4  
IAC C4   C4   C 0 1 Y N N -20.099 3.857 -6.064  -0.767 0.197  0.745 C4   IAC 5  
IAC C5   C5   C 0 1 Y N N -19.400 3.564 -7.231  -1.802 -0.724 0.925 C5   IAC 6  
IAC C7   C7   C 0 1 Y N N -21.309 5.191 -9.938  -3.859 0.690  3.536 C7   IAC 7  
IAC C8   C8   C 0 1 Y N N -20.155 4.527 -10.587 -4.547 -0.472 3.274 C8   IAC 8  
IAC C17  C17  C 0 1 N N N -22.490 5.840 -10.619 -4.233 1.707  4.538 C17  IAC 9  
IAC C18  C18  C 0 1 N N N -22.395 7.285 -11.034 -5.141 2.764  3.947 C18  IAC 10 
IAC N    N    N 0 1 Y N N -19.385 3.898 -9.688  -3.882 -1.142 2.282 N    IAC 11 
IAC O2   O2   O 0 1 N N N -23.390 8.023 -10.850 -5.552 3.676  4.863 O2   IAC 12 
IAC O3   O3   O 0 1 N N N -21.348 7.675 -11.596 -5.445 2.819  2.762 O3   IAC 13 
IAC H2   H2   H 0 1 N N N -22.703 5.700 -7.304  -1.614 2.557  3.054 H2   IAC 14 
IAC H3   H3   H 0 1 N N N -21.795 4.824 -5.173  0.110  2.066  1.346 H3   IAC 15 
IAC H4   H4   H 0 1 N N N -19.729 3.492 -5.117  -0.000 -0.000 0.000 H4   IAC 16 
IAC H5   H5   H 0 1 N N N -18.496 2.975 -7.189  -1.851 -1.632 0.332 H5   IAC 17 
IAC H8   H8   H 0 1 N N N -19.959 4.547 -11.649 -5.450 -0.884 3.703 H8   IAC 18 
IAC H171 1H17 H 0 0 N N N -23.330 5.775 -9.911  -3.357 2.200  4.991 H171 IAC 19 
IAC H172 2H17 H 0 0 N N N -22.585 5.294 -11.569 -4.768 1.262  5.394 H172 IAC 20 
IAC HN   HN   H 0 1 N N N -18.553 3.392 -9.915  -4.166 -2.030 1.891 HN   IAC 21 
IAC HO2  HO2  H 0 1 N N N -23.211 8.889 -11.198 -6.118 4.397  4.513 HO2  IAC 22 
# 
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 
IAC C   N    SING Y N 1  
IAC C   C1   DOUB Y N 2  
IAC C   C5   SING Y N 3  
IAC C1  C7   SING Y N 4  
IAC C1  C2   SING Y N 5  
IAC C2  C3   DOUB Y N 6  
IAC C2  H2   SING N N 7  
IAC C3  C4   SING Y N 8  
IAC C3  H3   SING N N 9  
IAC C4  C5   DOUB Y N 10 
IAC C4  H4   SING N N 11 
IAC C5  H5   SING N N 12 
IAC C7  C17  SING N N 13 
IAC C7  C8   DOUB Y N 14 
IAC C8  N    SING Y N 15 
IAC C8  H8   SING N N 16 
IAC C17 C18  SING N N 17 
IAC C17 H171 SING N N 18 
IAC C17 H172 SING N N 19 
IAC C18 O3   DOUB N N 20 
IAC C18 O2   SING N N 21 
IAC N   HN   SING N N 22 
IAC O2  HO2  SING N N 23 
# 
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 
IAC SMILES           ACDLabs              10.04 O=C(O)Cc2c1ccccc1nc2                                                                
IAC InChI            InChI                1.02b InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H 
IAC InChIKey         InChI                1.02b SEOVTRFCIGRIMH-XWKXFZRBCL                                                           
IAC SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1c[nH]c2ccccc12                                                             
IAC SMILES           CACTVS               3.341 OC(=O)Cc1c[nH]c2ccccc12                                                             
IAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=O)O                                                         
IAC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(=O)O                                                         
# 
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 
IAC "SYSTEMATIC NAME" ACDLabs              10.04 "1H-indol-3-ylacetic acid"       
IAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(1H-indol-3-yl)ethanoic acid" 
# 
