data_6TU # _chem_comp.id 6TU _chem_comp.name "(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-22 _chem_comp.pdbx_modified_date 2017-02-10 _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 323.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TU _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 5LCH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6TU C10 C1 C 0 1 N N N 35.924 -62.331 51.420 0.792 -0.578 -0.271 C10 6TU 1 6TU C13 C2 C 0 1 N N S 37.678 -63.399 52.297 0.423 1.674 -0.389 C13 6TU 2 6TU C15 C3 C 0 1 N N N 36.676 -65.481 51.330 -1.623 2.736 0.526 C15 6TU 3 6TU C17 C4 C 0 1 Y N N 35.681 -63.053 53.830 -1.540 0.061 -0.601 C17 6TU 4 6TU C20 C5 C 0 1 Y N N 34.499 -63.351 56.295 -4.231 -0.494 -0.954 C20 6TU 5 6TU C21 C6 C 0 1 Y N N 33.720 -63.378 55.149 -3.598 -0.859 0.226 C21 6TU 6 6TU C22 C7 C 0 1 Y N N 34.312 -63.236 53.902 -2.251 -0.581 0.403 C22 6TU 7 6TU C24 C8 C 0 1 N N N 31.512 -63.050 54.295 -5.681 -1.741 0.956 C24 6TU 8 6TU C19 C9 C 0 1 Y N N 35.869 -63.175 56.213 -3.521 0.146 -1.953 C19 6TU 9 6TU C01 C10 C 0 1 Y N N 37.927 -62.068 48.175 4.470 0.474 0.185 C01 6TU 10 6TU C02 C11 C 0 1 Y N N 39.078 -62.705 48.640 4.251 1.837 0.115 C02 6TU 11 6TU C03 C12 C 0 1 Y N N 39.118 -63.169 49.952 2.970 2.330 -0.070 C03 6TU 12 6TU C04 C13 C 0 1 Y N N 38.024 -62.990 50.786 1.903 1.465 -0.185 C04 6TU 13 6TU C05 C14 C 0 1 Y N N 36.871 -62.348 50.327 2.100 0.087 -0.117 C05 6TU 14 6TU C06 C15 C 0 1 Y N N 36.848 -61.889 49.030 3.402 -0.413 0.071 C06 6TU 15 6TU C07 C16 C 0 1 N N N 35.566 -61.249 48.555 3.635 -1.871 0.146 C07 6TU 16 6TU O08 O1 O 0 1 N N N 35.267 -60.058 48.801 4.883 -2.346 0.325 O08 6TU 17 6TU O09 O2 O 0 1 N N N 34.792 -62.025 47.923 2.701 -2.641 0.045 O09 6TU 18 6TU O11 O3 O 0 1 N N N 34.834 -61.841 51.332 0.618 -1.781 -0.253 O11 6TU 19 6TU N12 N1 N 0 1 N N N 36.353 -62.905 52.566 -0.180 0.337 -0.428 N12 6TU 20 6TU C14 C17 C 0 1 N N N 37.624 -64.854 52.358 -0.159 2.479 0.775 C14 6TU 21 6TU C16 C18 C 0 1 N N N 35.433 -65.768 51.655 -2.511 2.395 1.428 C16 6TU 22 6TU C18 C19 C 0 1 Y N N 36.462 -63.025 54.976 -2.179 0.423 -1.780 C18 6TU 23 6TU O23 O4 O 0 1 N N N 32.344 -63.571 55.289 -4.298 -1.487 1.207 O23 6TU 24 6TU H1 H1 H 0 1 N N N 38.430 -62.982 52.983 0.243 2.194 -1.330 H1 6TU 25 6TU H2 H2 H 0 1 N N N 37.030 -65.689 50.331 -1.941 3.201 -0.395 H2 6TU 26 6TU H3 H3 H 0 1 N N N 34.032 -63.469 57.262 -5.280 -0.711 -1.092 H3 6TU 27 6TU H4 H4 H 0 1 N N N 33.714 -63.268 53.003 -1.757 -0.865 1.320 H4 6TU 28 6TU H5 H5 H 0 1 N N N 30.463 -63.277 54.537 -6.199 -0.797 0.786 H5 6TU 29 6TU H6 H6 H 0 1 N N N 31.647 -61.960 54.238 -5.781 -2.374 0.074 H6 6TU 30 6TU H7 H7 H 0 1 N N N 31.771 -63.502 53.326 -6.120 -2.246 1.817 H7 6TU 31 6TU H8 H8 H 0 1 N N N 36.470 -63.155 57.110 -4.016 0.427 -2.870 H8 6TU 32 6TU H9 H9 H 0 1 N N N 37.876 -61.716 47.155 5.471 0.096 0.329 H9 6TU 33 6TU H10 H10 H 0 1 N N N 39.929 -62.837 47.989 5.082 2.520 0.204 H10 6TU 34 6TU H11 H11 H 0 1 N N N 40.002 -63.669 50.321 2.806 3.396 -0.123 H11 6TU 35 6TU H12 H12 H 0 1 N N N 34.407 -59.867 48.445 4.985 -3.306 0.368 H12 6TU 36 6TU H13 H13 H 0 1 N N N 37.288 -65.147 53.364 -0.042 1.916 1.701 H13 6TU 37 6TU H14 H14 H 0 1 N N N 38.636 -65.246 52.181 0.368 3.430 0.859 H14 6TU 38 6TU H15 H15 H 0 1 N N N 34.772 -66.210 50.924 -3.560 2.580 1.249 H15 6TU 39 6TU H16 H16 H 0 1 N N N 35.074 -65.562 52.653 -2.193 1.930 2.349 H16 6TU 40 6TU H17 H17 H 0 1 N N N 37.530 -62.886 54.900 -1.627 0.923 -2.562 H17 6TU 41 # 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 6TU O09 C07 DOUB N N 1 6TU C01 C02 DOUB Y N 2 6TU C01 C06 SING Y N 3 6TU C07 O08 SING N N 4 6TU C07 C06 SING N N 5 6TU C02 C03 SING Y N 6 6TU C06 C05 DOUB Y N 7 6TU C03 C04 DOUB Y N 8 6TU C05 C04 SING Y N 9 6TU C05 C10 SING N N 10 6TU C04 C13 SING N N 11 6TU C15 C16 DOUB N N 12 6TU C15 C14 SING N N 13 6TU O11 C10 DOUB N N 14 6TU C10 N12 SING N N 15 6TU C13 C14 SING N N 16 6TU C13 N12 SING N N 17 6TU N12 C17 SING N N 18 6TU C17 C22 DOUB Y N 19 6TU C17 C18 SING Y N 20 6TU C22 C21 SING Y N 21 6TU C24 O23 SING N N 22 6TU C18 C19 DOUB Y N 23 6TU C21 O23 SING N N 24 6TU C21 C20 DOUB Y N 25 6TU C19 C20 SING Y N 26 6TU C13 H1 SING N N 27 6TU C15 H2 SING N N 28 6TU C20 H3 SING N N 29 6TU C22 H4 SING N N 30 6TU C24 H5 SING N N 31 6TU C24 H6 SING N N 32 6TU C24 H7 SING N N 33 6TU C19 H8 SING N N 34 6TU C01 H9 SING N N 35 6TU C02 H10 SING N N 36 6TU C03 H11 SING N N 37 6TU O08 H12 SING N N 38 6TU C14 H13 SING N N 39 6TU C14 H14 SING N N 40 6TU C16 H15 SING N N 41 6TU C16 H16 SING N N 42 6TU C18 H17 SING N N 43 # 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 6TU InChI InChI 1.03 "InChI=1S/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m0/s1" 6TU InChIKey InChI 1.03 PDSXXDOIHKJRKJ-INIZCTEOSA-N 6TU SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)N2[C@@H](CC=C)c3cccc(C(O)=O)c3C2=O" 6TU SMILES CACTVS 3.385 "COc1cccc(c1)N2[CH](CC=C)c3cccc(C(O)=O)c3C2=O" 6TU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O)CC=C" 6TU SMILES "OpenEye OEToolkits" 2.0.5 "COc1cccc(c1)N2C(c3cccc(c3C2=O)C(=O)O)CC=C" # 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 6TU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic 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 6TU "Create component" 2016-06-22 EBI 6TU "Initial release" 2017-02-15 RCSB #