data_3IL # _chem_comp.id 3IL _chem_comp.name "3-(INDOL-3-YL) LACTATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-07 _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 205.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3IL _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 2A7P _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 3IL N1 N1 N 0 1 Y N N 64.966 85.490 19.205 -1.996 -2.050 0.311 N1 3IL 1 3IL C2 C2 C 0 1 Y N N 66.353 85.517 19.473 -0.663 -2.118 0.010 C2 3IL 2 3IL C3 C3 C 0 1 Y N N 66.645 85.337 20.845 -0.213 -0.906 -0.352 C3 3IL 3 3IL C4 C4 C 0 1 Y N N 65.023 84.977 22.850 -1.514 1.378 -0.522 C4 3IL 4 3IL C5 C5 C 0 1 Y N N 63.639 84.868 23.171 -2.740 1.956 -0.352 C5 3IL 5 3IL C6 C6 C 0 1 Y N N 62.639 84.965 22.155 -3.825 1.198 0.065 C6 3IL 6 3IL C7 C7 C 0 1 Y N N 62.998 85.174 20.792 -3.686 -0.150 0.314 C7 3IL 7 3IL C8 C8 C 0 1 Y N N 64.392 85.288 20.447 -2.447 -0.760 0.148 C8 3IL 8 3IL C9 C9 C 0 1 Y N N 65.406 85.191 21.469 -1.349 0.015 -0.269 C9 3IL 9 3IL C10 C10 C 0 1 N N N 69.903 86.522 22.810 3.403 0.200 0.080 C10 3IL 10 3IL O11 O11 O 0 1 N N N 70.395 85.531 23.389 4.183 -0.838 -0.265 O11 3IL 11 3IL O12 O12 O 0 1 N N N 70.586 87.549 22.551 3.857 1.319 0.089 O12 3IL 12 3IL C13 C13 C 0 1 N N S 68.414 86.485 22.404 1.963 -0.033 0.457 C13 3IL 13 3IL O14 O14 O 0 1 N N N 68.120 87.728 21.772 1.380 1.197 0.893 O14 3IL 14 3IL C15 C15 C 0 1 N N N 68.072 85.321 21.427 1.196 -0.558 -0.758 C15 3IL 15 3IL HN1 HN1 H 0 1 N N N 64.506 85.593 18.323 -2.541 -2.799 0.598 HN1 3IL 16 3IL H2 H2 H 0 1 N N N 67.107 85.659 18.713 -0.062 -3.015 0.055 H2 3IL 17 3IL H4 H4 H 0 1 N N N 65.774 84.901 23.623 -0.674 1.974 -0.847 H4 3IL 18 3IL H5 H5 H 0 1 N N N 63.342 84.710 24.197 -2.866 3.011 -0.543 H5 3IL 19 3IL H6 H6 H 0 1 N N N 61.597 84.879 22.424 -4.788 1.669 0.195 H6 3IL 20 3IL H7 H7 H 0 1 N N N 62.237 85.246 20.029 -4.537 -0.732 0.638 H7 3IL 21 3IL H11 H11 H 0 1 N N N 71.311 85.697 23.578 5.107 -0.688 -0.507 H11 3IL 22 3IL H13 H13 H 0 1 N N N 67.811 86.318 23.309 1.912 -0.765 1.263 H13 3IL 23 3IL H14 H14 H 0 1 N N N 68.055 88.410 22.430 1.446 1.815 0.153 H14 3IL 24 3IL H151 1H15 H 0 0 N N N 68.752 85.434 20.569 1.172 0.210 -1.532 H151 3IL 25 3IL H152 2H15 H 0 0 N N N 68.192 84.379 21.981 1.693 -1.447 -1.145 H152 3IL 26 # # 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 3IL N1 C2 SING Y N 1 3IL N1 C8 SING Y N 2 3IL N1 HN1 SING N N 3 3IL C2 C3 DOUB Y N 4 3IL C2 H2 SING N N 5 3IL C3 C9 SING Y N 6 3IL C3 C15 SING N N 7 3IL C4 C5 DOUB Y N 8 3IL C4 C9 SING Y N 9 3IL C4 H4 SING N N 10 3IL C5 C6 SING Y N 11 3IL C5 H5 SING N N 12 3IL C6 C7 DOUB Y N 13 3IL C6 H6 SING N N 14 3IL C7 C8 SING Y N 15 3IL C7 H7 SING N N 16 3IL C8 C9 DOUB Y N 17 3IL C10 O11 SING N N 18 3IL C10 O12 DOUB N N 19 3IL C10 C13 SING N N 20 3IL O11 H11 SING N N 21 3IL C13 O14 SING N N 22 3IL C13 C15 SING N N 23 3IL C13 H13 SING N N 24 3IL O14 H14 SING N N 25 3IL C15 H151 SING N N 26 3IL C15 H152 SING N N 27 # # 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 3IL SMILES ACDLabs 10.04 "O=C(O)C(O)Cc2c1ccccc1nc2" 3IL SMILES_CANONICAL CACTVS 3.341 "O[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" 3IL SMILES CACTVS 3.341 "O[CH](Cc1c[nH]c2ccccc12)C(O)=O" 3IL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)O" 3IL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O" 3IL InChI InChI 1.03 "InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1" 3IL InChIKey InChI 1.03 XGILAAMKEQUXLS-JTQLQIEISA-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 3IL "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid" 3IL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic 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 3IL "Create component" 2005-09-07 RCSB 3IL "Modify descriptor" 2011-06-04 RCSB 3IL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3IL _pdbx_chem_comp_synonyms.name "(2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##