data_9GW
# 
_chem_comp.id                                    9GW 
_chem_comp.name                                  "3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 I N O4" 
_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                        387.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9GW 
_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        5O1D 
_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 
9GW C10 C1  C 0 1 N N N 92.595 89.847 -47.861 6.315  1.645  -0.061 C10 9GW 1  
9GW C17 C2  C 0 1 Y N N 92.752 89.865 -41.779 -0.417 3.967  0.624  C17 9GW 2  
9GW C01 C3  C 0 1 Y N N 91.249 94.068 -45.591 2.056  -1.093 -0.009 C01 9GW 3  
9GW N01 N1  N 0 1 Y N N 92.543 91.742 -42.972 -0.110 1.883  -0.006 N01 9GW 4  
9GW O01 O1  O 0 1 N N N 91.286 96.364 -42.746 -1.197 -2.780 0.027  O01 9GW 5  
9GW C02 C4  C 0 1 Y N N 91.715 92.874 -45.024 1.653  0.226  -0.013 C02 9GW 6  
9GW O02 O2  O 0 1 N N N 91.863 91.706 -45.724 2.582  1.219  -0.026 O02 9GW 7  
9GW C03 C5  C 0 1 Y N N 92.039 92.867 -43.659 0.293  0.543  -0.003 C03 9GW 8  
9GW O03 O3  O 0 1 N N N 90.321 96.389 -46.766 0.694  -4.411 0.019  O03 9GW 9  
9GW C04 C6  C 0 1 Y N N 91.896 94.039 -42.893 -0.659 -0.465 0.010  C04 9GW 10 
9GW O04 O4  O 0 1 N N N 90.500 97.519 -44.800 2.838  -3.832 -0.002 O04 9GW 11 
9GW C05 C7  C 0 1 Y N N 91.427 95.220 -43.488 -0.264 -1.793 0.014  C05 9GW 12 
9GW C06 C8  C 0 1 Y N N 91.099 95.245 -44.842 1.100  -2.116 0.004  C06 9GW 13 
9GW C07 C9  C 0 1 N N N 90.597 96.485 -45.524 1.526  -3.525 0.007  C07 9GW 14 
9GW C08 C10 C 0 1 N N N 91.044 91.572 -46.889 3.955  0.824  -0.036 C08 9GW 15 
9GW C09 C11 C 0 1 N N N 91.178 90.149 -47.405 4.845  2.069  -0.050 C09 9GW 16 
9GW C16 C12 C 0 1 Y N N 91.857 90.683 -42.428 0.118  2.786  0.993  C16 9GW 17 
9GW C18 C13 C 0 1 Y N N 94.034 90.445 -41.910 -1.000 3.789  -0.647 C18 9GW 18 
9GW C19 C14 C 0 1 Y N N 93.876 91.605 -42.629 -0.797 2.506  -1.009 C19 9GW 19 
9GW I01 I1  I 0 1 N N N 92.346 94.090 -40.819 -2.697 0.021  0.025  I01 9GW 20 
9GW H1  H1  H 0 1 N N N 92.650 88.811 -48.226 6.529  1.055  0.831  H1  9GW 21 
9GW H2  H2  H 0 1 N N N 92.874 90.537 -48.671 6.514  1.046  -0.949 H2  9GW 22 
9GW H3  H3  H 0 1 N N N 93.287 89.975 -47.016 6.948  2.532  -0.071 H3  9GW 23 
9GW H4  H4  H 0 1 N N N 92.518 88.946 -41.263 -0.404 4.882  1.198  H4  9GW 24 
9GW H5  H5  H 0 1 N N N 90.997 94.083 -46.641 3.108  -1.337 -0.021 H5  9GW 25 
9GW H6  H6  H 0 1 N N N 91.546 96.194 -41.848 -1.474 -3.070 -0.853 H6  9GW 26 
9GW H7  H7  H 0 1 N N N 90.182 98.244 -45.324 3.069  -4.771 0.001  H7  9GW 27 
9GW H8  H8  H 0 1 N N N 91.377 92.281 -47.661 4.170  0.234  0.855  H8  9GW 28 
9GW H9  H9  H 0 1 N N N 89.994 91.777 -46.631 4.154  0.225  -0.924 H9  9GW 29 
9GW H10 H10 H 0 1 N N N 90.493 90.012 -48.255 4.645  2.668  0.838  H10 9GW 30 
9GW H11 H11 H 0 1 N N N 90.906 89.451 -46.599 4.630  2.658  -0.942 H11 9GW 31 
9GW H12 H12 H 0 1 N N N 90.792 90.520 -42.498 0.637  2.588  1.919  H12 9GW 32 
9GW H13 H13 H 0 1 N N N 94.961 90.052 -41.520 -1.517 4.541  -1.224 H13 9GW 33 
9GW H14 H14 H 0 1 N N N 94.664 92.297 -42.885 -1.120 2.050  -1.934 H14 9GW 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 
9GW C10 C09 SING N N 1  
9GW C09 C08 SING N N 2  
9GW C08 O02 SING N N 3  
9GW O03 C07 DOUB N N 4  
9GW O02 C02 SING N N 5  
9GW C01 C02 DOUB Y N 6  
9GW C01 C06 SING Y N 7  
9GW C07 C06 SING N N 8  
9GW C07 O04 SING N N 9  
9GW C02 C03 SING Y N 10 
9GW C06 C05 DOUB Y N 11 
9GW C03 N01 SING N N 12 
9GW C03 C04 DOUB Y N 13 
9GW C05 C04 SING Y N 14 
9GW C05 O01 SING N N 15 
9GW N01 C19 SING Y N 16 
9GW N01 C16 SING Y N 17 
9GW C04 I01 SING N N 18 
9GW C19 C18 DOUB Y N 19 
9GW C16 C17 DOUB Y N 20 
9GW C18 C17 SING Y N 21 
9GW C10 H1  SING N N 22 
9GW C10 H2  SING N N 23 
9GW C10 H3  SING N N 24 
9GW C17 H4  SING N N 25 
9GW C01 H5  SING N N 26 
9GW O01 H6  SING N N 27 
9GW O04 H7  SING N N 28 
9GW C08 H8  SING N N 29 
9GW C08 H9  SING N N 30 
9GW C09 H10 SING N N 31 
9GW C09 H11 SING N N 32 
9GW C16 H12 SING N N 33 
9GW C18 H13 SING N N 34 
9GW C19 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 
9GW InChI            InChI                1.03  "InChI=1S/C14H14INO4/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)" 
9GW InChIKey         InChI                1.03  HDCGZTAEMHVMPH-UHFFFAOYSA-N                                                                                    
9GW SMILES_CANONICAL CACTVS               3.385 "CCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2"                                                                            
9GW SMILES           CACTVS               3.385 "CCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2"                                                                            
9GW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O"                                                                            
9GW SMILES           "OpenEye OEToolkits" 2.0.6 "CCCOc1cc(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 
9GW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-iodanyl-2-oxidanyl-5-propoxy-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 
9GW "Create component" 2017-05-18 EBI  
9GW "Initial release"  2018-05-09 RCSB 
# 
