data_9GN
# 
_chem_comp.id                                    9GN 
_chem_comp.name                                  "3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 I N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-18 
_chem_comp.pdbx_modified_date                    2018-05-04 
_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                        403.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9GN 
_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        5O1H 
_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 
9GN C10 C1  C 0 1 Y N N 91.733 91.064 -42.315 -0.093 -2.767 -0.997 C10 9GN 1  
9GN C13 C2  C 0 1 Y N N 93.742 92.019 -42.550 -1.002 -2.485 1.008  C13 9GN 2  
9GN C01 C3  C 0 1 Y N N 90.970 95.632 -44.754 0.925  2.127  0.001  C01 9GN 3  
9GN C02 C4  C 0 1 Y N N 91.108 94.422 -45.474 1.876  1.100  0.010  C02 9GN 4  
9GN C03 C5  C 0 1 Y N N 91.566 93.243 -44.853 1.464  -0.219 0.011  C03 9GN 5  
9GN C04 C6  C 0 1 Y N N 91.884 93.278 -43.501 0.100  -0.528 0.004  C04 9GN 6  
9GN C05 C7  C 0 1 Y N N 91.760 94.468 -42.780 -0.845 0.487  -0.005 C05 9GN 7  
9GN C06 C8  C 0 1 Y N N 91.305 95.640 -43.391 -0.441 1.812  -0.007 C06 9GN 8  
9GN I01 I1  I 0 1 N N N 92.216 94.533 -40.723 -2.886 0.015  -0.017 I01 9GN 9  
9GN S01 S1  S 0 1 N N N 91.732 91.691 -45.710 2.659  -1.514 0.022  S01 9GN 10 
9GN C07 C9  C 0 1 N N N 90.838 91.944 -47.274 4.234  -0.615 0.029  C07 9GN 11 
9GN C08 C10 C 0 1 N N N 90.647 90.599 -47.972 5.392  -1.615 0.039  C08 9GN 12 
9GN N01 N1  N 0 1 Y N N 92.391 92.150 -42.832 -0.312 -1.865 0.005  N01 9GN 13 
9GN O01 O1  O 0 1 N N N 91.189 96.789 -42.651 -1.367 2.805  -0.015 O01 9GN 14 
9GN C09 C11 C 0 1 N N N 90.479 96.862 -45.466 1.359  3.534  0.006  C09 9GN 15 
9GN O02 O2  O 0 1 N N N 90.235 96.775 -46.714 0.532  4.424  0.003  O02 9GN 16 
9GN O03 O3  O 0 1 N N N 90.363 97.903 -44.755 2.673  3.834  0.013  O03 9GN 17 
9GN C11 C12 C 0 1 Y N N 92.663 90.248 -41.708 -0.637 -3.945 -0.630 C11 9GN 18 
9GN C12 C13 C 0 1 Y N N 93.933 90.844 -41.858 -1.210 -3.767 0.645  C12 9GN 19 
9GN C14 C14 C 0 1 N N N 91.975 89.953 -48.329 6.721  -0.857 0.045  C14 9GN 20 
9GN H1  H1  H 0 1 N N N 90.670 90.880 -42.373 0.424  -2.570 -1.925 H1  9GN 21 
9GN H2  H2  H 0 1 N N N 94.515 92.721 -42.827 -1.319 -2.030 1.934  H2  9GN 22 
9GN H3  H3  H 0 1 N N N 90.856 94.401 -46.524 2.929  1.337  0.016  H3  9GN 23 
9GN H4  H4  H 0 1 N N N 91.418 92.616 -47.924 4.301  0.009  -0.862 H4  9GN 24 
9GN H5  H5  H 0 1 N N N 89.855 92.393 -47.067 4.290  0.014  0.918  H5  9GN 25 
9GN H6  H6  H 0 1 N N N 90.068 90.756 -48.894 5.326  -2.239 0.930  H6  9GN 26 
9GN H7  H7  H 0 1 N N N 90.093 89.926 -47.301 5.337  -2.244 -0.850 H7  9GN 27 
9GN H8  H8  H 0 1 N N N 91.455 96.618 -41.755 -1.630 3.090  -0.901 H8  9GN 28 
9GN H9  H9  H 0 1 N N N 90.062 98.624 -45.295 2.909  4.772  0.016  H9  9GN 29 
9GN H10 H10 H 0 1 N N N 92.456 89.315 -41.205 -0.635 -4.857 -1.208 H10 9GN 30 
9GN H11 H11 H 0 1 N N N 94.874 90.454 -41.499 -1.727 -4.519 1.224  H11 9GN 31 
9GN H12 H12 H 0 1 N N N 91.792 88.990 -48.828 6.787  -0.233 -0.847 H12 9GN 32 
9GN H13 H13 H 0 1 N N N 92.535 90.616 -49.005 6.777  -0.228 0.933  H13 9GN 33 
9GN H14 H14 H 0 1 N N N 92.559 89.786 -47.412 7.546  -1.570 0.052  H14 9GN 34 
# 
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 
9GN C14 C08 SING N N 1  
9GN C08 C07 SING N N 2  
9GN C07 S01 SING N N 3  
9GN O02 C09 DOUB N N 4  
9GN S01 C03 SING N N 5  
9GN C02 C03 DOUB Y N 6  
9GN C02 C01 SING Y N 7  
9GN C09 O03 SING N N 8  
9GN C09 C01 SING N N 9  
9GN C03 C04 SING Y N 10 
9GN C01 C06 DOUB Y N 11 
9GN C04 N01 SING N N 12 
9GN C04 C05 DOUB Y N 13 
9GN C06 C05 SING Y N 14 
9GN C06 O01 SING N N 15 
9GN N01 C13 SING Y N 16 
9GN N01 C10 SING Y N 17 
9GN C05 I01 SING N N 18 
9GN C13 C12 DOUB Y N 19 
9GN C10 C11 DOUB Y N 20 
9GN C12 C11 SING Y N 21 
9GN C10 H1  SING N N 22 
9GN C13 H2  SING N N 23 
9GN C02 H3  SING N N 24 
9GN C07 H4  SING N N 25 
9GN C07 H5  SING N N 26 
9GN C08 H6  SING N N 27 
9GN C08 H7  SING N N 28 
9GN O01 H8  SING N N 29 
9GN O03 H9  SING N N 30 
9GN C11 H10 SING N N 31 
9GN C12 H11 SING N N 32 
9GN C14 H12 SING N N 33 
9GN C14 H13 SING N N 34 
9GN C14 H14 SING N N 35 
# 
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 
9GN InChI            InChI                1.03  "InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)" 
9GN InChIKey         InChI                1.03  IUCGBTPKFYQLQH-UHFFFAOYSA-N                                                                                     
9GN SMILES_CANONICAL CACTVS               3.385 "CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2"                                                                             
9GN SMILES           CACTVS               3.385 "CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2"                                                                             
9GN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O"                                                                             
9GN SMILES           "OpenEye OEToolkits" 2.0.6 "CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O"                                                                             
# 
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 
9GN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic 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 
9GN "Create component" 2017-05-18 EBI  
9GN "Initial release"  2018-05-09 RCSB 
# 
