data_P84 # _chem_comp.id P84 _chem_comp.name "2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 I2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-30 _chem_comp.pdbx_modified_date 2014-09-05 _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 486.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P84 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4AGL _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 P84 C1 C1 C 0 1 Y N N 124.461 105.107 -45.040 0.501 0.085 0.638 C1 P84 1 P84 C2 C2 C 0 1 Y N N 124.810 104.933 -43.693 -0.159 -1.124 0.477 C2 P84 2 P84 C3 C3 C 0 1 Y N N 125.116 103.661 -43.202 -1.509 -1.138 0.153 C3 P84 3 P84 C4 C4 C 0 1 N N N 124.099 106.472 -45.600 1.967 0.103 0.988 C4 P84 4 P84 N5 N5 N 0 1 N N N 124.805 107.588 -44.945 2.763 -0.128 -0.225 N5 P84 5 P84 C6 C6 C 0 1 Y N N 125.081 102.538 -44.036 -2.191 0.053 -0.007 C6 P84 6 P84 C8 C8 C 0 1 Y N N 124.420 103.970 -45.871 -0.184 1.273 0.472 C8 P84 7 P84 C9 C9 C 0 1 N N N 126.221 107.735 -45.354 2.616 0.986 -1.171 C9 P84 8 P84 C10 C10 C 0 1 Y N N 124.734 102.700 -45.378 -1.531 1.258 0.155 C10 P84 9 P84 I15 I15 I 0 1 N N N 125.644 103.438 -41.182 -2.510 -2.961 -0.092 I15 P84 10 P84 O16 O16 O 0 1 N N N 124.842 106.032 -42.872 0.515 -2.294 0.634 O16 P84 11 P84 I17 I17 I 0 1 N N N 124.649 101.060 -46.674 -2.569 3.061 -0.089 I17 P84 12 P84 C11 C11 C 0 1 N N N ? ? ? 6.255 0.701 1.002 C11 P84 13 P84 C12 C12 C 0 1 N N N ? ? ? 6.431 -0.886 -0.820 C12 P84 14 P84 C13 C13 C 0 1 N N N ? ? ? 4.950 -0.712 -1.163 C13 P84 15 P84 C14 C14 C 0 1 N N N 124.058 108.847 -45.092 4.176 -0.353 0.108 C14 P84 16 P84 N6 N6 N 0 1 N N N ? ? ? 6.952 0.361 -0.245 N6 P84 17 P84 C15 C15 C 0 1 N N N ? ? ? 4.769 0.922 0.714 C15 P84 18 P84 C16 C16 C 0 1 N N N ? ? ? 8.403 0.277 -0.032 C16 P84 19 P84 H41C H41C H 0 0 N N N 124.348 106.485 -46.671 2.227 1.072 1.414 H41C P84 20 P84 H42C H42C H 0 0 N N N 123.017 106.623 -45.473 2.176 -0.682 1.715 H42C P84 21 P84 H8 H8 H 0 1 N N N 124.141 104.082 -46.908 0.330 2.214 0.597 H8 P84 22 P84 H16 H16 H 0 1 N N N 125.092 105.766 -41.995 0.504 -2.635 1.539 H16 P84 23 P84 H6 H6 H 0 1 N N N 125.319 101.559 -43.647 -3.242 0.044 -0.259 H6 P84 24 P84 H91C H91C H 0 0 N N N 126.671 108.586 -44.821 2.955 1.909 -0.700 H91C P84 25 P84 H92C H92C H 0 0 N N N 126.771 106.815 -45.106 3.216 0.790 -2.059 H92C P84 26 P84 H93C H93C H 0 0 N N N 126.273 107.913 -46.438 1.569 1.087 -1.454 H93C P84 27 P84 H141 H141 H 0 0 N N N ? ? ? 4.255 -1.170 0.826 H141 P84 28 P84 H111 H111 H 0 0 N N N ? ? ? 6.369 -0.115 1.716 H111 P84 29 P84 H112 H112 H 0 0 N N N ? ? ? 6.684 1.612 1.421 H112 P84 30 P84 H131 H131 H 0 0 N N N ? ? ? 4.837 0.086 -1.896 H131 P84 31 P84 H132 H132 H 0 0 N N N ? ? ? 4.560 -1.643 -1.576 H132 P84 32 P84 H121 H121 H 0 0 N N N ? ? ? 6.545 -1.695 -0.098 H121 P84 33 P84 H122 H122 H 0 0 N N N ? ? ? 6.988 -1.128 -1.726 H122 P84 34 P84 H151 H151 H 0 0 N N N ? ? ? 4.249 1.159 1.643 H151 P84 35 P84 H152 H152 H 0 0 N N N ? ? ? 4.653 1.747 0.011 H152 P84 36 P84 H161 H161 H 0 0 N N N ? ? ? 8.617 -0.493 0.710 H161 P84 37 P84 H162 H162 H 0 0 N N N ? ? ? 8.894 0.023 -0.971 H162 P84 38 P84 H163 H163 H 0 0 N N N ? ? ? 8.774 1.238 0.325 H163 P84 39 # 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 P84 C1 C2 SING Y N 1 P84 C1 C4 SING N N 2 P84 C1 C8 DOUB Y N 3 P84 C2 C3 DOUB Y N 4 P84 C2 O16 SING N N 5 P84 C3 C6 SING Y N 6 P84 C3 I15 SING N N 7 P84 C4 N5 SING N N 8 P84 N5 C9 SING N N 9 P84 N5 C14 SING N N 10 P84 C6 C10 DOUB Y N 11 P84 C8 C10 SING Y N 12 P84 C10 I17 SING N N 13 P84 C12 N6 SING N N 14 P84 C11 N6 SING N N 15 P84 C16 N6 SING N N 16 P84 C13 C12 SING N N 17 P84 C13 C14 SING N N 18 P84 C15 C14 SING N N 19 P84 C11 C15 SING N N 20 P84 C4 H41C SING N N 21 P84 C4 H42C SING N N 22 P84 C8 H8 SING N N 23 P84 O16 H16 SING N N 24 P84 C6 H6 SING N N 25 P84 C11 H111 SING N N 26 P84 C11 H112 SING N N 27 P84 C9 H91C SING N N 28 P84 C9 H92C SING N N 29 P84 C9 H93C SING N N 30 P84 C14 H141 SING N N 31 P84 C13 H131 SING N N 32 P84 C13 H132 SING N N 33 P84 C12 H121 SING N N 34 P84 C12 H122 SING N N 35 P84 C15 H151 SING N N 36 P84 C15 H152 SING N N 37 P84 C16 H161 SING N N 38 P84 C16 H162 SING N N 39 P84 C16 H163 SING N N 40 # 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 P84 SMILES ACDLabs 12.01 "Ic1cc(c(O)c(I)c1)CN(C)C2CCN(C)CC2" P84 InChI InChI 1.03 "InChI=1S/C14H20I2N2O/c1-17-5-3-12(4-6-17)18(2)9-10-7-11(15)8-13(16)14(10)19/h7-8,12,19H,3-6,9H2,1-2H3" P84 InChIKey InChI 1.03 IAJFTEUXEMKNJL-UHFFFAOYSA-N P84 SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O" P84 SMILES CACTVS 3.385 "CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O" P84 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I" P84 SMILES "OpenEye OEToolkits" 1.9.2 "CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)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 P84 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol" P84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]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 P84 "Create component" 2012-01-30 EBI P84 "Other modification" 2012-01-30 EBI P84 "Other modification" 2012-01-31 EBI P84 "Modify descriptor" 2014-09-05 RCSB #