data_IAG
# 
_chem_comp.id                                    IAG 
_chem_comp.name                                  "N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-22 
_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                        232.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IAG 
_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        1K8Z 
_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 
IAG O3   O3   O 0 1 N N N 50.030 29.529 11.649 0.619  -0.893 5.776  O3   IAG 1  
IAG C12  C12  C 0 1 N N N 48.734 29.313 11.472 0.334  -0.100 4.732  C12  IAG 2  
IAG O2   O2   O 0 1 N N N 47.857 29.749 10.560 0.240  1.094  4.887  O2   IAG 3  
IAG C11  C11  C 0 1 N N N 48.187 28.407 12.510 0.131  -0.699 3.364  C11  IAG 4  
IAG N2   N2   N 0 1 N N N 49.366 28.219 13.414 -0.165 0.365  2.403  N2   IAG 5  
IAG C10  C10  C 0 1 N N N 48.915 27.879 14.622 -0.385 0.062  1.108  C10  IAG 6  
IAG O1   O1   O 0 1 N N N 47.709 27.445 14.897 -0.337 -1.091 0.738  O1   IAG 7  
IAG C9   C9   C 0 1 N N N 49.948 28.094 15.662 -0.691 1.158  0.120  C9   IAG 8  
IAG C2   C2   C 0 1 Y N N 51.161 27.349 15.381 -0.894 0.558  -1.247 C2   IAG 9  
IAG C1   C1   C 0 1 Y N N 52.365 28.076 15.353 -2.055 0.132  -1.768 C1   IAG 10 
IAG N1   N1   N 0 1 Y N N 53.117 26.974 15.081 -1.851 -0.349 -3.032 N1   IAG 11 
IAG C7   C7   C 0 1 Y N N 51.274 26.020 15.226 0.137  0.336  -2.263 C7   IAG 12 
IAG C8   C8   C 0 1 Y N N 52.648 25.724 14.982 -0.519 -0.242 -3.364 C8   IAG 13 
IAG C6   C6   C 0 1 Y N N 52.994 24.347 14.820 0.213  -0.573 -4.499 C6   IAG 14 
IAG C5   C5   C 0 1 Y N N 52.091 23.326 14.845 1.570  -0.336 -4.529 C5   IAG 15 
IAG C4   C4   C 0 1 Y N N 50.772 23.716 15.068 2.215  0.229  -3.439 C4   IAG 16 
IAG C3   C3   C 0 1 Y N N 50.379 25.014 15.252 1.514  0.562  -2.314 C3   IAG 17 
IAG HO3  HO3  H 0 1 N N N 50.350 30.113 10.971 0.749  -0.508 6.654  HO3  IAG 18 
IAG H111 1H11 H 0 0 N N N 47.330 28.853 13.037 1.037  -1.222 3.058  H111 IAG 19 
IAG H112 2H11 H 0 0 N N N 47.788 27.465 12.106 -0.701 -1.403 3.395  H112 IAG 20 
IAG HN2  HN2  H 0 1 N N N 50.326 28.329 13.156 -0.204 1.288  2.699  HN2  IAG 21 
IAG HC91 1HC9 H 0 0 N N N 50.193 29.166 15.699 -1.597 1.681  0.425  HC91 IAG 22 
IAG HC92 2HC9 H 0 0 N N N 49.545 27.742 16.623 0.141  1.861  0.088  HC92 IAG 23 
IAG HC1  HC1  H 0 1 N N N 52.604 29.120 15.495 -3.010 0.164  -1.263 HC1  IAG 24 
IAG HN1  HN1  H 0 1 N N N 54.098 27.109 14.944 -2.542 -0.712 -3.608 HN1  IAG 25 
IAG HC6  HC6  H 0 1 N N N 54.034 24.100 14.669 -0.278 -1.014 -5.353 HC6  IAG 26 
IAG HC5  HC5  H 0 1 N N N 52.376 22.294 14.703 2.138  -0.594 -5.411 HC5  IAG 27 
IAG HC4  HC4  H 0 1 N N N 50.014 22.947 15.097 3.279  0.408  -3.479 HC4  IAG 28 
IAG HC3  HC3  H 0 1 N N N 49.335 25.235 15.421 2.022  1.002  -1.468 HC3  IAG 29 
# 
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 
IAG O3  C12  SING N N 1  
IAG O3  HO3  SING N N 2  
IAG C12 O2   DOUB N N 3  
IAG C12 C11  SING N N 4  
IAG C11 N2   SING N N 5  
IAG C11 H111 SING N N 6  
IAG C11 H112 SING N N 7  
IAG N2  C10  SING N N 8  
IAG N2  HN2  SING N N 9  
IAG C10 O1   DOUB N N 10 
IAG C10 C9   SING N N 11 
IAG C9  C2   SING N N 12 
IAG C9  HC91 SING N N 13 
IAG C9  HC92 SING N N 14 
IAG C2  C1   DOUB Y N 15 
IAG C2  C7   SING Y N 16 
IAG C1  N1   SING Y N 17 
IAG C1  HC1  SING N N 18 
IAG N1  C8   SING Y N 19 
IAG N1  HN1  SING N N 20 
IAG C7  C8   DOUB Y N 21 
IAG C7  C3   SING Y N 22 
IAG C8  C6   SING Y N 23 
IAG C6  C5   DOUB Y N 24 
IAG C6  HC6  SING N N 25 
IAG C5  C4   SING Y N 26 
IAG C5  HC5  SING N N 27 
IAG C4  C3   DOUB Y N 28 
IAG C4  HC4  SING N N 29 
IAG C3  HC3  SING N N 30 
# 
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 
IAG SMILES           ACDLabs              10.04 "O=C(O)CNC(=O)Cc2c1ccccc1nc2"                                                                             
IAG SMILES_CANONICAL CACTVS               3.341 "OC(=O)CNC(=O)Cc1c[nH]c2ccccc12"                                                                          
IAG SMILES           CACTVS               3.341 "OC(=O)CNC(=O)Cc1c[nH]c2ccccc12"                                                                          
IAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)NCC(=O)O"                                                                      
IAG SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(=O)NCC(=O)O"                                                                      
IAG InChI            InChI                1.03  "InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)" 
IAG InChIKey         InChI                1.03  YDXXLJMIHMIOIF-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 
IAG "SYSTEMATIC NAME" ACDLabs              10.04 "N-(1H-indol-3-ylacetyl)glycine"                  
IAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-(1H-indol-3-yl)ethanoylamino]ethanoic 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 
IAG "Create component"  2001-10-22 RCSB 
IAG "Modify descriptor" 2011-06-04 RCSB 
# 
