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 
# 
