data_ICB
# 
_chem_comp.id                                    ICB 
_chem_comp.name                                  "1H-indole-2-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                     2014-05-21 
_chem_comp.pdbx_modified_date                    2016-03-11 
_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                     ICB 
_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        4PI6 
_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 
ICB C10 C1 C 0 1 N N N 11.023 -1.772 13.699 -2.654 0.075  0.001  C10 ICB 1  
ICB C01 C2 C 0 1 Y N N 16.939 -1.331 12.227 3.350  0.668  -0.001 C01 ICB 2  
ICB C02 C3 C 0 1 Y N N 16.491 -0.153 11.631 3.322  -0.721 -0.001 C02 ICB 3  
ICB C03 C4 C 0 1 Y N N 15.155 0.227  11.696 2.124  -1.399 -0.000 C03 ICB 4  
ICB C04 C5 C 0 1 Y N N 14.234 -0.600 12.356 0.926  -0.689 0.000  C04 ICB 5  
ICB C05 C6 C 0 1 Y N N 14.671 -1.771 12.942 0.957  0.720  0.001  C05 ICB 6  
ICB C06 C7 C 0 1 Y N N 16.029 -2.146 12.884 2.190  1.386  0.000  C06 ICB 7  
ICB C07 C8 C 0 1 Y N N 13.517 -2.362 13.518 -0.387 1.163  0.001  C07 ICB 8  
ICB C08 C9 C 0 1 Y N N 12.436 -1.527 13.260 -1.185 0.062  0.000  C08 ICB 9  
ICB N09 N1 N 0 1 Y N N 12.896 -0.480 12.562 -0.394 -1.071 0.000  N09 ICB 10 
ICB O11 O1 O 0 1 N N N 10.096 -1.015 13.321 -3.253 1.133  -0.003 O11 ICB 11 
ICB O12 O2 O 0 1 N N N 10.745 -2.734 14.469 -3.339 -1.087 0.001  O12 ICB 12 
ICB H1  H1 H 0 1 N N N 17.982 -1.606 12.178 4.299  1.184  0.004  H1  ICB 13 
ICB H2  H2 H 0 1 N N N 17.196 0.477  11.108 4.249  -1.275 -0.002 H2  ICB 14 
ICB H3  H3 H 0 1 N N N 14.829 1.151  11.242 2.113  -2.479 -0.002 H3  ICB 15 
ICB H4  H4 H 0 1 N N N 16.359 -3.063 13.349 2.221  2.466  0.005  H4  ICB 16 
ICB H5  H5 H 0 1 N N N 13.484 -3.295 14.061 -0.719 2.190  0.002  H5  ICB 17 
ICB H6  H6 H 0 1 N N N 12.335 0.282  12.239 -0.717 -1.985 -0.001 H6  ICB 18 
ICB H7  H7 H 0 1 N N N 9.813  -2.733 14.654 -4.304 -1.027 0.001  H7  ICB 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 
ICB C02 C03 DOUB Y N 1  
ICB C02 C01 SING Y N 2  
ICB C03 C04 SING Y N 3  
ICB C01 C06 DOUB Y N 4  
ICB C04 N09 SING Y N 5  
ICB C04 C05 DOUB Y N 6  
ICB N09 C08 SING Y N 7  
ICB C06 C05 SING Y N 8  
ICB C05 C07 SING Y N 9  
ICB C08 C07 DOUB Y N 10 
ICB C08 C10 SING N N 11 
ICB O11 C10 DOUB N N 12 
ICB C10 O12 SING N N 13 
ICB C01 H1  SING N N 14 
ICB C02 H2  SING N N 15 
ICB C03 H3  SING N N 16 
ICB C06 H4  SING N N 17 
ICB C07 H5  SING N N 18 
ICB N09 H6  SING N N 19 
ICB O12 H7  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 
ICB SMILES           ACDLabs              12.01 "O=C(O)c2cc1ccccc1n2"                                                 
ICB InChI            InChI                1.03  "InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)" 
ICB InChIKey         InChI                1.03  HCUARRIEZVDMPT-UHFFFAOYSA-N                                           
ICB SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1[nH]c2ccccc2c1"                                              
ICB SMILES           CACTVS               3.385 "OC(=O)c1[nH]c2ccccc2c1"                                              
ICB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cc([nH]2)C(=O)O"                                          
ICB SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)cc([nH]2)C(=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 
ICB "SYSTEMATIC NAME" ACDLabs              12.01 "1H-indole-2-carboxylic acid" 
ICB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1H-indole-2-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 
ICB "Create component"  2014-05-21 RCSB 
ICB "Modify descriptor" 2014-09-05 RCSB 
ICB "Initial release"   2016-03-16 RCSB 
#