data_Y0V # _chem_comp.id Y0V _chem_comp.name "2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H7 I2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-11 _chem_comp.pdbx_modified_date 2015-12-11 _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 454.987 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Y0V _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 5AOJ _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 Y0V C1 C1 C 0 1 Y N N 123.614 104.758 -44.667 -0.204 -2.544 -0.001 C1 Y0V 1 Y0V I1 I1 I 0 1 N N N 125.339 103.618 -40.798 -2.854 0.916 -0.028 I1 Y0V 2 Y0V N1 N1 N 0 1 Y N N 125.396 101.308 -43.010 0.260 1.605 -0.001 N1 Y0V 3 Y0V O1 O1 O 0 1 N N N 122.813 106.985 -44.497 0.720 -4.805 0.003 O1 Y0V 4 Y0V C2 C2 C 0 1 Y N N 123.737 103.598 -45.456 1.075 -1.979 0.011 C2 Y0V 5 Y0V I2 I2 I 0 1 N N N 124.394 100.793 -46.321 3.140 0.233 0.029 I2 Y0V 6 Y0V O2 O2 O 0 1 N N N 123.944 105.889 -42.603 -2.578 -2.250 -0.024 O2 Y0V 7 Y0V C3 C3 C 0 1 Y N N 124.318 102.423 -44.955 1.223 -0.610 0.011 C3 Y0V 8 Y0V O3 O3 O 0 1 N N N 122.676 105.901 -46.491 -1.479 -4.495 -0.023 O3 Y0V 9 Y0V C4 C4 C 0 1 Y N N 124.780 102.419 -43.621 0.102 0.216 -0.001 C4 Y0V 10 Y0V C5 C5 C 0 1 Y N N 124.663 103.579 -42.825 -1.173 -0.335 -0.012 C5 Y0V 11 Y0V C6 C6 C 0 1 Y N N 124.079 104.745 -43.352 -1.334 -1.710 -0.012 C6 Y0V 12 Y0V C7 C7 C 0 1 Y N N 126.751 101.205 -42.785 0.826 2.342 -1.002 C7 Y0V 13 Y0V C8 C8 C 0 1 Y N N 127.006 100.016 -42.147 0.793 3.640 -0.639 C8 Y0V 14 Y0V C9 C9 C 0 1 Y N N 125.762 99.361 -41.985 0.185 3.710 0.631 C9 Y0V 15 Y0V C10 C10 C 0 1 Y N N 124.784 100.175 -42.520 -0.131 2.451 0.998 C10 Y0V 16 Y0V C11 C11 C 0 1 N N N 122.982 105.981 -45.262 -0.366 -4.007 -0.007 C11 Y0V 17 Y0V HO1 HO1 H 0 1 N N N 122.412 107.693 -44.987 0.564 -5.759 -0.002 HO1 Y0V 18 Y0V H2 H2 H 0 1 N N N 123.375 103.613 -46.473 1.947 -2.616 0.020 H2 Y0V 19 Y0V HO2 HO2 H 0 1 N N N 124.299 105.743 -41.734 -2.947 -2.406 0.856 HO2 Y0V 20 Y0V H7 H7 H 0 1 N N N 127.492 101.939 -43.065 1.230 1.953 -1.925 H7 Y0V 21 Y0V H8 H8 H 0 1 N N N 127.971 99.651 -41.830 1.164 4.474 -1.216 H8 Y0V 22 Y0V H9 H9 H 0 1 N N N 125.606 98.396 -41.525 0.006 4.607 1.205 H9 Y0V 23 Y0V H10 H10 H 0 1 N N N 123.726 99.961 -42.549 -0.610 2.163 1.922 H10 Y0V 24 # 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 Y0V C2 C1 DOUB Y N 1 Y0V C11 C1 SING N N 2 Y0V C1 C6 SING Y N 3 Y0V C5 I1 SING N N 4 Y0V C4 N1 SING N N 5 Y0V N1 C7 SING Y N 6 Y0V N1 C10 SING Y N 7 Y0V C11 O1 SING N N 8 Y0V O1 HO1 SING N N 9 Y0V C2 C3 SING Y N 10 Y0V C2 H2 SING N N 11 Y0V I2 C3 SING N N 12 Y0V C6 O2 SING N N 13 Y0V O2 HO2 SING N N 14 Y0V C3 C4 DOUB Y N 15 Y0V O3 C11 DOUB N N 16 Y0V C4 C5 SING Y N 17 Y0V C6 C5 DOUB Y N 18 Y0V C7 C8 DOUB Y N 19 Y0V C7 H7 SING N N 20 Y0V C8 C9 SING Y N 21 Y0V C8 H8 SING N N 22 Y0V C10 C9 DOUB Y N 23 Y0V C9 H9 SING N N 24 Y0V C10 H10 SING N N 25 # 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 Y0V InChI InChI 1.03 "InChI=1S/C11H7I2NO3/c12-7-5-6(11(16)17)10(15)8(13)9(7)14-3-1-2-4-14/h1-5,15H,(H,16,17)" Y0V InChIKey InChI 1.03 YWYHXCFRZDCHOC-UHFFFAOYSA-N Y0V SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(I)c(n2cccc2)c(I)c1O" Y0V SMILES CACTVS 3.385 "OC(=O)c1cc(I)c(n2cccc2)c(I)c1O" Y0V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)I" Y0V SMILES "OpenEye OEToolkits" 1.7.6 "c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)I" # 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 Y0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3,5-bis(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 Y0V "Create component" 2015-09-11 EBI Y0V "Initial release" 2015-12-16 RCSB #