data_I7O
# 
_chem_comp.id                                    I7O 
_chem_comp.name                                  "2-indol-1-ylethanoic 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-17 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        175.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I7O 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7YYC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
I7O C10 C1  C 0 1 N N N -13.150 -22.326 -40.986 1.765  -0.203 -0.980 C10 I7O 1  
I7O C01 C2  C 0 1 Y N N -14.357 -24.868 -42.355 -0.925 1.417  -0.468 C01 I7O 2  
I7O C02 C3  C 0 1 Y N N -14.828 -25.887 -43.160 -2.185 1.898  -0.185 C02 I7O 3  
I7O C03 C4  C 0 1 Y N N -14.782 -25.767 -44.551 -3.187 1.043  0.254  C03 I7O 4  
I7O C04 C5  C 0 1 Y N N -14.236 -24.615 -45.107 -2.941 -0.291 0.413  C04 I7O 5  
I7O C05 C6  C 0 1 Y N N -13.754 -23.582 -44.296 -1.671 -0.800 0.133  C05 I7O 6  
I7O C06 C7  C 0 1 Y N N -13.807 -23.695 -42.928 -0.654 0.060  -0.318 C06 I7O 7  
I7O N07 N1  N 0 1 Y N N -13.293 -22.575 -42.376 0.472  -0.708 -0.511 N07 I7O 8  
I7O C08 C8  C 0 1 Y N N -12.884 -21.740 -43.322 0.204  -2.013 -0.200 C08 I7O 9  
I7O C09 C9  C 0 1 Y N N -13.152 -22.306 -44.570 -1.074 -2.137 0.191  C09 I7O 10 
I7O C11 C10 C 0 1 N N N -14.272 -21.458 -40.349 2.554  0.324  0.192  C11 I7O 11 
I7O O12 O1  O 0 1 N N N -14.347 -21.387 -39.057 3.778  0.840  -0.001 O12 I7O 12 
I7O O13 O2  O 0 1 N N N -15.105 -20.814 -41.050 2.084  0.281  1.304  O13 I7O 13 
I7O H1  H1  H 0 1 N N N -13.134 -23.296 -40.467 2.320  -1.011 -1.457 H1  I7O 14 
I7O H2  H2  H 0 1 N N N -12.191 -21.810 -40.830 1.603  0.600  -1.699 H2  I7O 15 
I7O H3  H3  H 0 1 N N N -14.408 -24.966 -41.281 -0.153 2.090  -0.809 H3  I7O 16 
I7O H4  H4  H 0 1 N N N -15.234 -26.782 -42.711 -2.395 2.950  -0.307 H4  I7O 17 
I7O H5  H5  H 0 1 N N N -15.164 -26.555 -45.183 -4.169 1.436  0.472  H5  I7O 18 
I7O H6  H6  H 0 1 N N N -14.183 -24.516 -46.181 -3.725 -0.950 0.757  H6  I7O 19 
I7O H7  H7  H 0 1 N N N -12.420 -20.779 -43.154 0.914  -2.824 -0.264 H7  I7O 20 
I7O H8  H8  H 0 1 N N N -12.949 -21.875 -45.539 -1.568 -3.048 0.493  H8  I7O 21 
I7O H9  H9  H 0 1 N N N -15.069 -20.820 -38.812 4.245  1.164  0.781  H9  I7O 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 
I7O C04 C03 DOUB Y N 1  
I7O C04 C05 SING Y N 2  
I7O C09 C05 SING Y N 3  
I7O C09 C08 DOUB Y N 4  
I7O C03 C02 SING Y N 5  
I7O C05 C06 DOUB Y N 6  
I7O C08 N07 SING Y N 7  
I7O C02 C01 DOUB Y N 8  
I7O C06 N07 SING Y N 9  
I7O C06 C01 SING Y N 10 
I7O N07 C10 SING N N 11 
I7O O13 C11 DOUB N N 12 
I7O C10 C11 SING N N 13 
I7O C11 O12 SING N N 14 
I7O C10 H1  SING N N 15 
I7O C10 H2  SING N N 16 
I7O C01 H3  SING N N 17 
I7O C02 H4  SING N N 18 
I7O C03 H5  SING N N 19 
I7O C04 H6  SING N N 20 
I7O C08 H7  SING N N 21 
I7O C09 H8  SING N N 22 
I7O O12 H9  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 
I7O InChI            InChI                1.06  "InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)" 
I7O InChIKey         InChI                1.06  WQJFIWXYPKYBTO-UHFFFAOYSA-N                                                 
I7O SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cn1ccc2ccccc12"                                                      
I7O SMILES           CACTVS               3.385 "OC(=O)Cn1ccc2ccccc12"                                                      
I7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2CC(=O)O"                                                    
I7O SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)ccn2CC(=O)O"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           I7O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-indol-1-ylethanoic 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 
I7O "Create component"  2022-02-17 PDBE 
I7O "Initial release"   2022-06-29 RCSB 
I7O "Modify descriptor" 2022-08-22 RCSB 
# 
