data_9GT # _chem_comp.id 9GT _chem_comp.name "3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 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 385.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GT _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 5O1E _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 9GT C10 C1 C 0 1 N N N 91.822 89.573 -48.271 5.964 2.038 0.511 C10 9GT 1 9GT C13 C2 C 0 1 Y N N 93.932 90.447 -41.756 -0.921 3.786 -0.699 C13 9GT 2 9GT C01 C3 C 0 1 Y N N 91.144 93.983 -45.508 2.085 -1.131 -0.087 C01 9GT 3 9GT C02 C4 C 0 1 Y N N 91.615 92.809 -44.905 1.700 0.194 -0.096 C02 9GT 4 9GT C03 C5 C 0 1 Y N N 91.921 92.833 -43.542 0.345 0.531 -0.050 C03 9GT 5 9GT C04 C6 C 0 1 Y N N 91.763 94.018 -42.805 -0.620 -0.464 0.005 C04 9GT 6 9GT C05 C7 C 0 1 Y N N 91.294 95.191 -43.417 -0.244 -1.797 0.014 C05 9GT 7 9GT C06 C8 C 0 1 Y N N 90.980 95.174 -44.778 1.115 -2.139 -0.033 C06 9GT 8 9GT C07 C9 C 0 1 N N N 90.472 96.392 -45.487 1.521 -3.554 -0.023 C07 9GT 9 9GT C08 C10 C 0 1 N N N 91.259 91.574 -46.891 4.008 0.758 -0.194 C08 9GT 10 9GT C09 C11 C 0 1 N N N 91.111 90.140 -47.292 4.900 1.972 -0.250 C09 9GT 11 9GT C11 C12 C 0 1 Y N N 91.751 90.668 -42.291 0.236 2.790 0.918 C11 9GT 12 9GT C12 C13 C 0 1 Y N N 92.653 89.867 -41.629 -0.300 3.972 0.553 C12 9GT 13 9GT C14 C14 C 0 1 Y N N 93.771 91.601 -42.489 -0.747 2.496 -1.050 C14 9GT 14 9GT I01 I1 I 0 1 N N N 92.191 94.113 -40.740 -2.650 0.052 0.075 I01 9GT 15 9GT N01 N1 N 0 1 Y N N 92.435 91.729 -42.839 -0.039 1.876 -0.059 N01 9GT 16 9GT O01 O1 O 0 1 N N N 91.136 96.346 -42.687 -1.189 -2.770 0.068 O01 9GT 17 9GT O02 O2 O 0 1 N N N 90.316 97.428 -44.778 2.828 -3.880 -0.066 O02 9GT 18 9GT O03 O3 O 0 1 N N N 90.245 96.286 -46.735 0.678 -4.428 0.025 O03 9GT 19 9GT O04 O4 O 0 1 N N N 91.783 91.628 -45.562 2.642 1.174 -0.150 O04 9GT 20 9GT H1 H1 H 0 1 N N N 92.548 90.156 -48.818 6.604 2.907 0.471 H1 9GT 21 9GT H2 H2 H 0 1 N N N 91.670 88.532 -48.515 6.200 1.224 1.182 H2 9GT 22 9GT H3 H3 H 0 1 N N N 94.858 90.061 -41.356 -1.445 4.538 -1.270 H3 9GT 23 9GT H4 H4 H 0 1 N N N 90.901 93.973 -46.560 3.132 -1.390 -0.127 H4 9GT 24 9GT H5 H5 H 0 1 N N N 91.949 92.082 -47.581 4.173 0.145 -1.081 H5 9GT 25 9GT H6 H6 H 0 1 N N N 90.278 92.070 -46.922 4.241 0.177 0.698 H6 9GT 26 9GT H7 H7 H 0 1 N N N 90.392 89.532 -46.763 4.662 2.787 -0.918 H7 9GT 27 9GT H8 H8 H 0 1 N N N 90.688 90.494 -42.367 0.783 2.597 1.830 H8 9GT 28 9GT H9 H9 H 0 1 N N N 92.421 88.952 -41.103 -0.259 4.893 1.116 H9 9GT 29 9GT H10 H10 H 0 1 N N N 94.557 92.294 -42.749 -1.105 2.032 -1.957 H10 9GT 30 9GT H11 H11 H 0 1 N N N 91.392 96.189 -41.786 -1.497 -3.067 -0.799 H11 9GT 31 9GT H12 H12 H 0 1 N N N 89.996 98.139 -45.321 3.046 -4.823 -0.057 H12 9GT 32 # 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 9GT C10 C09 DOUB N N 1 9GT C09 C08 SING N N 2 9GT C08 O04 SING N N 3 9GT O03 C07 DOUB N N 4 9GT O04 C02 SING N N 5 9GT C01 C02 DOUB Y N 6 9GT C01 C06 SING Y N 7 9GT C07 C06 SING N N 8 9GT C07 O02 SING N N 9 9GT C02 C03 SING Y N 10 9GT C06 C05 DOUB Y N 11 9GT C03 N01 SING N N 12 9GT C03 C04 DOUB Y N 13 9GT C05 C04 SING Y N 14 9GT C05 O01 SING N N 15 9GT N01 C14 SING Y N 16 9GT N01 C11 SING Y N 17 9GT C04 I01 SING N N 18 9GT C14 C13 DOUB Y N 19 9GT C11 C12 DOUB Y N 20 9GT C13 C12 SING Y N 21 9GT C10 H1 SING N N 22 9GT C10 H2 SING N N 23 9GT C13 H3 SING N N 24 9GT C01 H4 SING N N 25 9GT C08 H5 SING N N 26 9GT C08 H6 SING N N 27 9GT C09 H7 SING N N 28 9GT C11 H8 SING N N 29 9GT C12 H9 SING N N 30 9GT C14 H10 SING N N 31 9GT O01 H11 SING N N 32 9GT O02 H12 SING N N 33 # 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 9GT InChI InChI 1.03 "InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19)" 9GT InChIKey InChI 1.03 AITKRWKTZZLHEV-UHFFFAOYSA-N 9GT SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O" 9GT SMILES CACTVS 3.385 "OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O" 9GT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O" 9GT SMILES "OpenEye OEToolkits" 2.0.6 "C=CCOc1cc(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 9GT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-iodanyl-2-oxidanyl-5-prop-2-enoxy-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 9GT "Create component" 2017-05-18 EBI 9GT "Initial release" 2018-05-09 RCSB #