data_IAC # _chem_comp.id IAC _chem_comp.name "1H-INDOL-3-YLACETIC 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 "INDOLE ACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 IAC _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 ? _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 IAC C C C 0 1 Y N N -19.871 4.033 -8.448 -1.679 -0.788 0.118 C IAC 1 IAC C1 C1 C 0 1 Y N N -21.117 4.846 -8.491 -0.686 0.108 -0.317 C1 IAC 2 IAC C2 C2 C 0 1 Y N N -21.794 5.116 -7.299 -0.984 1.464 -0.460 C2 IAC 3 IAC C3 C3 C 0 1 Y N N -21.275 4.617 -6.097 -2.242 1.916 -0.174 C3 IAC 4 IAC C4 C4 C 0 1 Y N N -20.099 3.857 -6.064 -3.226 1.036 0.256 C4 IAC 5 IAC C5 C5 C 0 1 Y N N -19.400 3.564 -7.231 -2.952 -0.306 0.408 C5 IAC 6 IAC C7 C7 C 0 1 Y N N -21.309 5.191 -9.938 0.520 -0.697 -0.528 C7 IAC 7 IAC C8 C8 C 0 1 Y N N -20.155 4.527 -10.587 0.204 -1.965 -0.224 C8 IAC 8 IAC C17 C17 C 0 1 N N N -22.490 5.840 -10.619 1.862 -0.196 -0.998 C17 IAC 9 IAC C18 C18 C 0 1 N N N -22.395 7.285 -11.034 2.649 0.313 0.182 C18 IAC 10 IAC N N N 0 1 Y N N -19.385 3.898 -9.688 -1.107 -2.039 0.164 N IAC 11 IAC O2 O2 O 0 1 N Y N -23.390 8.023 -10.850 3.882 0.810 0.002 O2 IAC 12 IAC O3 O3 O 0 1 N N N -21.348 7.675 -11.596 2.170 0.272 1.291 O3 IAC 13 IAC H2 H2 H 0 1 N N N -22.703 5.700 -7.304 -0.224 2.154 -0.794 H2 IAC 14 IAC H3 H3 H 0 1 N N N -21.795 4.824 -5.173 -2.472 2.965 -0.284 H3 IAC 15 IAC H4 H4 H 0 1 N N N -19.729 3.492 -5.117 -4.215 1.408 0.478 H4 IAC 16 IAC H5 H5 H 0 1 N N N -18.496 2.975 -7.189 -3.723 -0.981 0.747 H5 IAC 17 IAC H8 H8 H 0 1 N N N -19.959 4.547 -11.649 0.882 -2.804 -0.278 H8 IAC 18 IAC H171 H171 H 0 0 N N N -22.697 5.257 -11.529 2.407 -1.010 -1.475 H171 IAC 19 IAC H172 H172 H 0 0 N N N -23.343 5.759 -9.930 1.717 0.613 -1.714 H172 IAC 20 IAC HN HN H 0 1 N N N -18.553 3.392 -9.915 -1.564 -2.852 0.432 HN IAC 21 IAC HO2 HO2 H 0 1 N Y N -23.211 8.889 -11.198 4.349 1.125 0.788 HO2 IAC 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 IAC C N SING Y N 1 IAC C C1 DOUB Y N 2 IAC C C5 SING Y N 3 IAC C1 C7 SING Y N 4 IAC C1 C2 SING Y N 5 IAC C2 C3 DOUB Y N 6 IAC C2 H2 SING N N 7 IAC C3 C4 SING Y N 8 IAC C3 H3 SING N N 9 IAC C4 C5 DOUB Y N 10 IAC C4 H4 SING N N 11 IAC C5 H5 SING N N 12 IAC C7 C17 SING N N 13 IAC C7 C8 DOUB Y N 14 IAC C8 N SING Y N 15 IAC C8 H8 SING N N 16 IAC C17 C18 SING N N 17 IAC C17 H171 SING N N 18 IAC C17 H172 SING N N 19 IAC C18 O3 DOUB N N 20 IAC C18 O2 SING N N 21 IAC N HN SING N N 22 IAC O2 HO2 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 IAC SMILES ACDLabs 12.01 "O=C(O)Cc2c1ccccc1nc2" IAC InChI InChI 1.03 "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" IAC InChIKey InChI 1.03 SEOVTRFCIGRIMH-UHFFFAOYSA-N IAC SMILES_CANONICAL CACTVS 3.370 "OC(=O)Cc1c[nH]c2ccccc12" IAC SMILES CACTVS 3.370 "OC(=O)Cc1c[nH]c2ccccc12" IAC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CC(=O)O" IAC SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c[nH]2)CC(=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 IAC "SYSTEMATIC NAME" ACDLabs 12.01 "1H-indol-3-ylacetic acid" IAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1H-indol-3-yl)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 IAC "Create component" 2007-02-23 RCSB IAC "Modify descriptor" 2011-06-04 RCSB IAC "Modify leaving atom flag" 2014-05-16 RCSB IAC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IAC _pdbx_chem_comp_synonyms.name "INDOLE ACETIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##