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 #