data_9H2 # _chem_comp.id 9H2 _chem_comp.name "6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 I2 N O2" _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 441.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9H2 _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 5O1B _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 9H2 C1 C1 C 0 1 Y N N 90.667 95.470 -44.747 0.045 -2.692 -0.004 C1 9H2 1 9H2 C2 C2 C 0 1 Y N N 90.760 94.298 -45.510 1.240 -1.998 0.007 C2 9H2 2 9H2 C3 C3 C 0 1 Y N N 91.246 93.104 -44.963 1.239 -0.616 0.009 C3 9H2 3 9H2 C4 C4 C 0 1 Y N N 91.651 93.070 -43.614 0.036 0.079 -0.002 C4 9H2 4 9H2 C5 C5 C 0 1 Y N N 91.571 94.244 -42.837 -1.164 -0.617 -0.014 C5 9H2 5 9H2 C6 C6 C 0 1 Y N N 91.082 95.435 -43.415 -1.159 -2.004 -0.015 C6 9H2 6 9H2 N1 N1 N 0 1 Y N N 92.176 91.910 -42.994 0.035 1.481 0.000 N1 9H2 7 9H2 C7 C7 C 0 1 Y N N 91.497 90.815 -42.509 -0.439 2.275 1.005 C7 9H2 8 9H2 C8 C8 C 0 1 Y N N 92.411 89.935 -41.967 -0.267 3.562 0.641 C8 9H2 9 9H2 C9 C9 C 0 1 Y N N 93.693 90.509 -42.119 0.334 3.565 -0.634 C9 9H2 10 9H2 C10 C10 C 0 1 Y N N 93.522 91.718 -42.753 0.513 2.279 -1.000 C10 9H2 11 9H2 I1 I1 I 0 1 N N N 92.168 94.239 -40.790 -2.981 0.426 -0.029 I1 9H2 12 9H2 I2 I2 I 0 1 N N N 91.275 91.476 -46.313 3.053 0.432 0.027 I2 9H2 13 9H2 C11 C11 C 0 1 N N N 90.141 96.738 -45.366 0.051 -4.199 -0.012 C11 9H2 14 9H2 O1 O1 O 0 1 N N N 89.745 96.516 -46.715 1.400 -4.671 0.001 O1 9H2 15 9H2 O2 O2 O 0 1 N N N 90.967 96.608 -42.713 -2.333 -2.688 -0.026 O2 9H2 16 9H2 H1 H1 H 0 1 N N N 90.450 94.316 -46.544 2.177 -2.536 0.015 H1 9H2 17 9H2 H2 H2 H 0 1 N N N 90.428 90.669 -42.547 -0.876 1.932 1.931 H2 9H2 18 9H2 H3 H3 H 0 1 N N N 92.187 88.982 -41.510 -0.540 4.432 1.220 H3 9H2 19 9H2 H4 H4 H 0 1 N N N 94.631 90.080 -41.798 0.606 4.437 -1.211 H4 9H2 20 9H2 H5 H5 H 0 1 N N N 94.312 92.405 -43.019 0.955 1.939 -1.925 H5 9H2 21 9H2 H6 H6 H 0 1 N N N 90.930 97.504 -45.343 -0.472 -4.569 0.870 H6 9H2 22 9H2 H7 H7 H 0 1 N N N 89.273 97.088 -44.788 -0.451 -4.560 -0.909 H7 9H2 23 9H2 H8 H8 H 0 1 N N N 89.417 97.326 -47.087 1.480 -5.634 -0.002 H8 9H2 24 9H2 H9 H9 H 0 1 N N N 91.274 96.477 -41.824 -2.681 -2.887 0.853 H9 9H2 25 # 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 9H2 O1 C11 SING N N 1 9H2 I2 C3 SING N N 2 9H2 C2 C3 DOUB Y N 3 9H2 C2 C1 SING Y N 4 9H2 C11 C1 SING N N 5 9H2 C3 C4 SING Y N 6 9H2 C1 C6 DOUB Y N 7 9H2 C4 N1 SING N N 8 9H2 C4 C5 DOUB Y N 9 9H2 C6 C5 SING Y N 10 9H2 C6 O2 SING N N 11 9H2 N1 C10 SING Y N 12 9H2 N1 C7 SING Y N 13 9H2 C5 I1 SING N N 14 9H2 C10 C9 DOUB Y N 15 9H2 C7 C8 DOUB Y N 16 9H2 C9 C8 SING Y N 17 9H2 C2 H1 SING N N 18 9H2 C7 H2 SING N N 19 9H2 C8 H3 SING N N 20 9H2 C9 H4 SING N N 21 9H2 C10 H5 SING N N 22 9H2 C11 H6 SING N N 23 9H2 C11 H7 SING N N 24 9H2 O1 H8 SING N N 25 9H2 O2 H9 SING N N 26 # 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 9H2 InChI InChI 1.03 "InChI=1S/C11H9I2NO2/c12-8-5-7(6-15)11(16)9(13)10(8)14-3-1-2-4-14/h1-5,15-16H,6H2" 9H2 InChIKey InChI 1.03 AGXLMIQMLKHIFZ-UHFFFAOYSA-N 9H2 SMILES_CANONICAL CACTVS 3.385 "OCc1cc(I)c(n2cccc2)c(I)c1O" 9H2 SMILES CACTVS 3.385 "OCc1cc(I)c(n2cccc2)c(I)c1O" 9H2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2c(cc(c(c2I)O)CO)I" 9H2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccn(c1)c2c(cc(c(c2I)O)CO)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 9H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9H2 "Create component" 2017-05-18 EBI 9H2 "Initial release" 2018-05-09 RCSB #