data_9GQ # _chem_comp.id 9GQ _chem_comp.name "5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 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 401.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GQ _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 5O1F _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 9GQ C10 C1 C 0 1 N N N 91.098 89.120 -48.316 6.246 -0.308 0.041 C10 9GQ 1 9GQ C13 C2 C 0 1 Y N N 92.489 89.673 -41.638 0.102 -3.918 -0.631 C13 9GQ 2 9GQ C15 C3 C 0 1 N N N 89.985 89.674 -49.188 7.365 -1.352 0.052 C15 9GQ 3 9GQ C01 C4 C 0 1 Y N N 90.928 93.752 -45.487 1.529 1.531 0.005 C01 9GQ 4 9GQ C02 C5 C 0 1 Y N N 91.424 92.591 -44.881 1.395 0.158 0.008 C02 9GQ 5 9GQ C03 C6 C 0 1 Y N N 91.752 92.655 -43.517 0.126 -0.423 0.001 C03 9GQ 6 9GQ C04 C7 C 0 1 Y N N 91.588 93.849 -42.791 -1.008 0.377 -0.010 C04 9GQ 7 9GQ C05 C8 C 0 1 Y N N 91.090 94.998 -43.419 -0.884 1.757 -0.012 C05 9GQ 8 9GQ C06 C9 C 0 1 Y N N 90.754 94.952 -44.772 0.389 2.344 -0.004 C06 9GQ 9 9GQ C07 C10 C 0 1 N N N 90.223 96.156 -45.493 0.527 3.809 -0.008 C07 9GQ 10 9GQ C08 C11 C 0 1 N N N 90.941 91.099 -46.748 3.770 0.029 0.024 C08 9GQ 11 9GQ C09 C12 C 0 1 N N N 91.851 90.259 -47.642 4.889 -1.015 0.034 C09 9GQ 12 9GQ C11 C13 C 0 1 Y N N 93.612 91.423 -42.465 -0.551 -2.563 1.007 C11 9GQ 13 9GQ C12 C14 C 0 1 Y N N 93.768 90.262 -41.742 -0.497 -3.860 0.644 C12 9GQ 14 9GQ C14 C15 C 0 1 Y N N 91.590 90.486 -42.294 0.396 -2.655 -0.998 C14 9GQ 15 9GQ I01 I1 I 0 1 N N N 92.059 93.965 -40.725 -2.909 -0.503 -0.022 I01 9GQ 16 9GQ N01 N1 N 0 1 Y N N 92.279 91.557 -42.811 -0.004 -1.816 0.003 N01 9GQ 17 9GQ O01 O1 O 0 1 N N N 90.925 96.166 -42.714 -1.994 2.539 -0.023 O01 9GQ 18 9GQ O02 O2 O 0 1 N N N 90.171 97.235 -44.828 1.752 4.371 -0.003 O02 9GQ 19 9GQ O03 O3 O 0 1 N N N 89.890 95.981 -46.708 -0.464 4.512 -0.016 O03 9GQ 20 9GQ O04 O4 O 0 1 N N N 91.611 91.390 -45.513 2.503 -0.631 0.018 O04 9GQ 21 9GQ H1 H1 H 0 1 N N N 90.665 88.464 -47.546 6.325 0.318 0.930 H1 9GQ 22 9GQ H2 H2 H 0 1 N N N 91.795 88.542 -48.940 6.337 0.313 -0.850 H2 9GQ 23 9GQ H3 H3 H 0 1 N N N 92.256 88.747 -41.133 0.294 -4.812 -1.206 H3 9GQ 24 9GQ H4 H4 H 0 1 N N N 89.448 88.844 -49.670 8.331 -0.849 0.057 H4 9GQ 25 9GQ H5 H5 H 0 1 N N N 89.285 90.251 -48.566 7.274 -1.973 0.943 H5 9GQ 26 9GQ H6 H6 H 0 1 N N N 90.416 90.329 -49.960 7.286 -1.978 -0.837 H6 9GQ 27 9GQ H7 H7 H 0 1 N N N 90.671 93.726 -46.536 2.512 1.979 0.015 H7 9GQ 28 9GQ H8 H8 H 0 1 N N N 90.693 92.040 -47.260 3.849 0.655 0.913 H8 9GQ 29 9GQ H9 H9 H 0 1 N N N 90.017 90.541 -46.540 3.861 0.650 -0.867 H9 9GQ 30 9GQ H10 H10 H 0 1 N N N 92.659 89.835 -47.028 4.810 -1.641 -0.854 H10 9GQ 31 9GQ H11 H11 H 0 1 N N N 92.282 90.908 -48.419 4.798 -1.636 0.926 H11 9GQ 32 9GQ H12 H12 H 0 1 N N N 94.400 92.115 -42.720 -0.955 -2.181 1.933 H12 9GQ 33 9GQ H13 H13 H 0 1 N N N 94.690 89.876 -41.333 -0.849 -4.701 1.223 H13 9GQ 34 9GQ H14 H14 H 0 1 N N N 90.528 90.312 -42.386 0.868 -2.358 -1.923 H14 9GQ 35 9GQ H15 H15 H 0 1 N N N 91.197 96.034 -41.813 -2.322 2.768 0.858 H15 9GQ 36 9GQ H16 H16 H 0 1 N N N 89.835 97.932 -45.380 1.792 5.337 -0.005 H16 9GQ 37 # 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 9GQ C15 C10 SING N N 1 9GQ C10 C09 SING N N 2 9GQ C09 C08 SING N N 3 9GQ C08 O04 SING N N 4 9GQ O03 C07 DOUB N N 5 9GQ O04 C02 SING N N 6 9GQ C07 O02 SING N N 7 9GQ C07 C06 SING N N 8 9GQ C01 C02 DOUB Y N 9 9GQ C01 C06 SING Y N 10 9GQ C02 C03 SING Y N 11 9GQ C06 C05 DOUB Y N 12 9GQ C03 N01 SING N N 13 9GQ C03 C04 DOUB Y N 14 9GQ C05 C04 SING Y N 15 9GQ C05 O01 SING N N 16 9GQ N01 C11 SING Y N 17 9GQ N01 C14 SING Y N 18 9GQ C04 I01 SING N N 19 9GQ C11 C12 DOUB Y N 20 9GQ C14 C13 DOUB Y N 21 9GQ C12 C13 SING Y N 22 9GQ C10 H1 SING N N 23 9GQ C10 H2 SING N N 24 9GQ C13 H3 SING N N 25 9GQ C15 H4 SING N N 26 9GQ C15 H5 SING N N 27 9GQ C15 H6 SING N N 28 9GQ C01 H7 SING N N 29 9GQ C08 H8 SING N N 30 9GQ C08 H9 SING N N 31 9GQ C09 H10 SING N N 32 9GQ C09 H11 SING N N 33 9GQ C11 H12 SING N N 34 9GQ C12 H13 SING N N 35 9GQ C14 H14 SING N N 36 9GQ O01 H15 SING N N 37 9GQ O02 H16 SING N N 38 # 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 9GQ InChI InChI 1.03 "InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20)" 9GQ InChIKey InChI 1.03 JDSAVJOLSIWVGB-UHFFFAOYSA-N 9GQ SMILES_CANONICAL CACTVS 3.385 "CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2" 9GQ SMILES CACTVS 3.385 "CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2" 9GQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O" 9GQ SMILES "OpenEye OEToolkits" 2.0.6 "CCCCOc1cc(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 9GQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-butoxy-3-iodanyl-2-oxidanyl-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 9GQ "Create component" 2017-05-18 EBI 9GQ "Initial release" 2018-05-09 RCSB #