data_HID # _chem_comp.id HID _chem_comp.name "(5-hydroxy-1H-indol-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-hydroxy-indole acetate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-08 _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 191.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HID _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 3ADT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HID OAA OAA O 0 1 N N N 7.735 55.961 11.177 2.351 0.447 1.296 OAA HID 1 HID OAB OAB O 0 1 N N N 8.443 55.273 13.149 3.899 1.364 0.015 OAB HID 2 HID OAC OAC O 0 1 N N N 5.868 62.900 12.201 -2.895 2.430 -0.177 OAC HID 3 HID CAD CAD C 0 1 Y N N 8.267 62.941 12.033 -3.108 0.111 0.325 CAD HID 4 HID CAE CAE C 0 1 Y N N 9.527 62.257 12.057 -2.556 -1.147 0.424 CAE HID 5 HID CAF CAF C 0 1 Y N N 10.026 58.758 12.571 0.866 -2.100 -0.278 CAF HID 6 HID CAG CAG C 0 1 Y N N 7.051 60.798 12.453 -1.001 1.020 -0.395 CAG HID 7 HID CAH CAH C 0 1 N N N 7.696 57.595 12.908 2.115 -0.005 -1.004 CAH HID 8 HID NAI NAI N 0 1 Y N N 10.521 59.975 12.349 -0.396 -2.453 0.117 NAI HID 9 HID CAJ CAJ C 0 1 N N N 7.989 56.156 12.378 2.797 0.619 0.187 CAJ HID 10 HID CAK CAK C 0 1 Y N N 7.046 62.217 12.230 -2.335 1.194 -0.084 CAK HID 11 HID CAL CAL C 0 1 Y N N 8.683 58.779 12.657 0.911 -0.785 -0.543 CAL HID 12 HID CAM CAM C 0 1 Y N N 9.522 60.845 12.279 -1.214 -1.344 0.115 CAM HID 13 HID CAN CAN C 0 1 Y N N 8.306 60.106 12.477 -0.431 -0.252 -0.298 CAN HID 14 HID HOAB HOAB H 0 0 N N N 8.554 54.460 12.670 4.301 1.743 0.808 HOAB HID 15 HID HOAC HOAC H 0 0 N N N 5.148 62.297 12.345 -2.840 2.949 0.637 HOAC HID 16 HID HAD HAD H 0 1 N N N 8.238 64.008 11.866 -4.151 0.257 0.562 HAD HID 17 HID HAE HAE H 0 1 N N N 10.453 62.793 11.912 -3.165 -1.980 0.743 HAE HID 18 HID HAF HAF H 0 1 N N N 10.627 57.866 12.670 1.702 -2.779 -0.363 HAF HID 19 HID HAG HAG H 0 1 N N N 6.125 60.262 12.600 -0.402 1.861 -0.711 HAG HID 20 HID HAH HAH H 0 1 N N N 6.748 57.896 12.438 1.798 0.779 -1.693 HAH HID 21 HID HAHA HAHA H 0 0 N N N 7.623 57.498 14.001 2.810 -0.675 -1.511 HAHA HID 22 HID HNAI HNAI H 0 0 N N N 11.491 60.197 12.251 -0.673 -3.350 0.361 HNAI HID 23 # # 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 HID OAA CAJ DOUB N N 1 HID OAB CAJ SING N N 2 HID OAC CAK SING N N 3 HID CAD CAE DOUB Y N 4 HID CAD CAK SING Y N 5 HID CAE CAM SING Y N 6 HID CAF NAI SING Y N 7 HID CAF CAL DOUB Y N 8 HID CAG CAK DOUB Y N 9 HID CAG CAN SING Y N 10 HID CAH CAJ SING N N 11 HID CAH CAL SING N N 12 HID NAI CAM SING Y N 13 HID CAL CAN SING Y N 14 HID CAM CAN DOUB Y N 15 HID OAB HOAB SING N N 16 HID OAC HOAC SING N N 17 HID CAD HAD SING N N 18 HID CAE HAE SING N N 19 HID CAF HAF SING N N 20 HID CAG HAG SING N N 21 HID CAH HAH SING N N 22 HID CAH HAHA SING N N 23 HID NAI HNAI SING N N 24 # # 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 HID SMILES_CANONICAL CACTVS 3.352 "OC(=O)Cc1c[nH]c2ccc(O)cc12" HID SMILES CACTVS 3.352 "OC(=O)Cc1c[nH]c2ccc(O)cc12" HID SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)c(c[nH]2)CC(=O)O" HID SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)c(c[nH]2)CC(=O)O" HID InChI InChI 1.03 "InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)" HID InChIKey InChI 1.03 DUUGKQCEGZLZNO-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id HID _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "2-(5-hydroxy-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 HID "Create component" 2010-02-08 PDBJ HID "Modify aromatic_flag" 2011-06-04 RCSB HID "Modify descriptor" 2011-06-04 RCSB HID "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HID _pdbx_chem_comp_synonyms.name "5-hydroxy-indole acetate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##