data_MYI # _chem_comp.id MYI _chem_comp.name "(5-methoxy-1H-indol-3-yl)acetic acid" _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 "5-methoxy-indole acetate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 MYI _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 3ADU _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 MYI CAA CAA C 0 1 N N N 17.675 65.143 9.708 4.335 1.622 -0.104 CAA MYI 1 MYI OAB OAB O 0 1 N N N 10.715 60.595 13.051 -2.555 0.754 -1.301 OAB MYI 2 MYI OAC OAC O 0 1 N N N 12.095 60.734 14.786 -3.924 1.924 -0.021 OAC MYI 3 MYI CAD CAD C 0 1 Y N N 17.460 64.336 12.688 2.750 -0.559 -0.298 CAD MYI 4 MYI CAE CAE C 0 1 Y N N 16.923 64.343 14.006 1.983 -1.697 -0.411 CAE MYI 5 MYI CAF CAF C 0 1 Y N N 13.695 63.202 15.026 -1.560 -2.029 0.260 CAF MYI 6 MYI CAG CAG C 0 1 Y N N 15.355 63.331 11.802 0.834 0.707 0.417 CAG MYI 7 MYI CAH CAH C 0 1 N N N 12.384 62.319 12.970 -2.420 0.251 0.997 CAH MYI 8 MYI NAI NAI N 0 1 Y N N 14.875 63.732 15.323 -0.378 -2.598 -0.129 NAI MYI 9 MYI OAJ OAJ O 0 1 N N N 17.326 63.881 10.345 2.951 1.758 0.222 OAJ MYI 10 MYI CAK CAK C 0 1 N N N 11.675 61.114 13.667 -2.971 0.994 -0.193 CAK MYI 11 MYI CAL CAL C 0 1 Y N N 16.700 63.839 11.575 2.179 0.643 0.115 CAL MYI 12 MYI CAM CAM C 0 1 Y N N 13.594 62.936 13.716 -1.372 -0.728 0.536 CAM MYI 13 MYI CAN CAN C 0 1 Y N N 15.604 63.842 14.223 0.625 -1.653 -0.113 CAN MYI 14 MYI CAO CAO C 0 1 Y N N 14.814 63.336 13.140 0.046 -0.442 0.305 CAO MYI 15 MYI HAA HAA H 0 1 N N N 18.162 64.944 8.742 4.834 2.583 0.023 HAA MYI 16 MYI HAAA HAAA H 0 0 N N N 16.763 65.735 9.544 4.793 0.884 0.554 HAAA MYI 17 MYI HAAB HAAB H 0 0 N N N 18.364 65.703 10.357 4.434 1.296 -1.140 HAAB MYI 18 MYI HOAC HOAC H 0 0 N N N 11.574 59.999 15.087 -4.246 2.374 -0.813 HOAC MYI 19 MYI HAD HAD H 0 1 N N N 18.459 64.712 12.521 3.805 -0.599 -0.527 HAD MYI 20 MYI HAE HAE H 0 1 N N N 17.506 64.723 14.832 2.436 -2.623 -0.733 HAE MYI 21 MYI HAF HAF H 0 1 N N N 12.915 63.009 15.748 -2.504 -2.548 0.334 HAF MYI 22 MYI HAG HAG H 0 1 N N N 14.768 62.954 10.978 0.392 1.639 0.738 HAG MYI 23 MYI HAH HAH H 0 1 N N N 12.750 61.962 11.996 -1.974 0.960 1.694 HAH MYI 24 MYI HAHA HAHA H 0 0 N N N 11.634 63.115 12.854 -3.227 -0.288 1.494 HAHA MYI 25 MYI HNAI HNAI H 0 0 N N N 15.169 64.007 16.239 -0.264 -3.529 -0.379 HNAI MYI 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 MYI CAA OAJ SING N N 1 MYI OAB CAK DOUB N N 2 MYI OAC CAK SING N N 3 MYI CAD CAE DOUB Y N 4 MYI CAD CAL SING Y N 5 MYI CAE CAN SING Y N 6 MYI CAF NAI SING Y N 7 MYI CAF CAM DOUB Y N 8 MYI CAG CAL DOUB Y N 9 MYI CAG CAO SING Y N 10 MYI CAH CAK SING N N 11 MYI CAH CAM SING N N 12 MYI NAI CAN SING Y N 13 MYI OAJ CAL SING N N 14 MYI CAM CAO SING Y N 15 MYI CAN CAO DOUB Y N 16 MYI CAA HAA SING N N 17 MYI CAA HAAA SING N N 18 MYI CAA HAAB SING N N 19 MYI OAC HOAC SING N N 20 MYI CAD HAD SING N N 21 MYI CAE HAE SING N N 22 MYI CAF HAF SING N N 23 MYI CAG HAG SING N N 24 MYI CAH HAH SING N N 25 MYI CAH HAHA SING N N 26 MYI NAI HNAI 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 MYI SMILES_CANONICAL CACTVS 3.352 "COc1ccc2[nH]cc(CC(O)=O)c2c1" MYI SMILES CACTVS 3.352 "COc1ccc2[nH]cc(CC(O)=O)c2c1" MYI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)c(c[nH]2)CC(=O)O" MYI SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)c(c[nH]2)CC(=O)O" MYI InChI InChI 1.03 "InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)" MYI InChIKey InChI 1.03 COCNDHOPIHDTHK-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id MYI _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-methoxy-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 MYI "Create component" 2010-02-08 PDBJ MYI "Modify aromatic_flag" 2011-06-04 RCSB MYI "Modify descriptor" 2011-06-04 RCSB MYI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MYI _pdbx_chem_comp_synonyms.name "5-methoxy-indole acetate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##