data_I3A
# 
_chem_comp.id                                    I3A 
_chem_comp.name                                  1H-INDOLE-3-CARBALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-14 
_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                        145.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I3A 
_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 
I3A O     O   O 0 1 N N N 19.837 28.124 24.489 -5.264 1.541  5.238 O     I3A 1  
I3A "C3'" C3* C 0 1 N N N 19.967 28.697 23.393 -4.254 1.657  4.520 "C3'" I3A 2  
I3A C3    C3  C 0 1 Y N N 19.644 27.953 22.156 -3.859 0.690  3.536 C3    I3A 3  
I3A C2    C2  C 0 1 Y N N 19.717 28.491 20.909 -4.547 -0.472 3.274 C2    I3A 4  
I3A N     N   N 0 1 Y N N 19.323 27.534 20.017 -3.882 -1.142 2.282 N     I3A 5  
I3A C8    C8  C 0 1 Y N N 18.949 26.385 20.601 -2.768 -0.432 1.894 C8    I3A 6  
I3A C9    C9  C 0 1 Y N N 19.141 26.559 22.044 -2.730 0.729  2.669 C9    I3A 7  
I3A C4    C4  C 0 1 Y N N 18.835 25.536 22.932 -1.677 1.644  2.470 C4    I3A 8  
I3A C5    C5  C 0 1 Y N N 18.398 24.314 22.431 -0.704 1.364  1.504 C5    I3A 9  
I3A C6    C6  C 0 1 Y N N 18.227 24.117 21.052 -0.767 0.197  0.745 C6    I3A 10 
I3A C7    C7  C 0 1 Y N N 18.514 25.127 20.132 -1.802 -0.724 0.925 C7    I3A 11 
I3A "H3'" H3* H 0 1 N N N 20.310 29.720 23.345 -3.619 2.570  4.651 "H3'" I3A 12 
I3A H2    H2  H 0 1 N N N 20.031 29.496 20.667 -5.450 -0.885 3.702 H2    I3A 13 
I3A HN    HN  H 0 1 N N N 19.314 27.676 19.027 -4.167 -2.029 1.891 HN    I3A 14 
I3A H4    H4  H 0 1 N N N 18.935 25.687 23.997 -1.614 2.558  3.054 H4    I3A 15 
I3A H5    H5  H 0 1 N N N 18.187 23.504 23.114 0.110  2.067  1.345 H5    I3A 16 
I3A H6    H6  H 0 1 N N N 17.866 23.164 20.695 0.000  -0.000 0.000 H6    I3A 17 
I3A H7    H7  H 0 1 N N N 18.404 24.948 19.073 -1.852 -1.631 0.331 H7    I3A 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 
I3A O     "C3'" DOUB N N 1  
I3A "C3'" C3    SING N N 2  
I3A "C3'" "H3'" SING N N 3  
I3A C3    C2    DOUB Y N 4  
I3A C3    C9    SING Y N 5  
I3A C2    N     SING Y N 6  
I3A C2    H2    SING N N 7  
I3A N     C8    SING Y N 8  
I3A N     HN    SING N N 9  
I3A C8    C9    DOUB Y N 10 
I3A C8    C7    SING Y N 11 
I3A C9    C4    SING Y N 12 
I3A C4    C5    DOUB Y N 13 
I3A C4    H4    SING N N 14 
I3A C5    C6    SING Y N 15 
I3A C5    H5    SING N N 16 
I3A C6    C7    DOUB Y N 17 
I3A C6    H6    SING N N 18 
I3A C7    H7    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 
I3A SMILES           ACDLabs              10.04 O=Cc2c1ccccc1nc2                                     
I3A InChI            InChI                1.02b InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H 
I3A InChIKey         InChI                1.02b OLNJUISKUQQNIM-UHFFFAOYAL                            
I3A SMILES_CANONICAL CACTVS               3.341 O=Cc1c[nH]c2ccccc12                                  
I3A SMILES           CACTVS               3.341 O=Cc1c[nH]c2ccccc12                                  
I3A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C=O                              
I3A SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c[nH]2)C=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 
I3A "SYSTEMATIC NAME" ACDLabs              10.04 1H-indole-3-carbaldehyde 
I3A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-indole-3-carbaldehyde 
# 
