data_P86 # _chem_comp.id P86 _chem_comp.name "2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 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 514.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P86 _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 4AGM _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 P86 C01 C01 C 0 1 Y N N 91.068 93.555 -45.098 -1.838 1.276 0.299 C01 P86 1 P86 C1 C1 C 0 1 Y N N 90.499 95.899 -44.788 -0.137 -0.043 1.349 C1 P86 2 P86 N1 N1 N 0 1 N N N 90.498 98.381 -44.691 2.271 -0.361 1.269 N1 P86 3 P86 O1 O1 O 0 1 N N N 90.857 96.965 -42.659 -0.232 -2.415 1.204 O1 P86 4 P86 C02 C02 C 0 1 Y N N 91.481 93.457 -43.763 -2.461 0.124 -0.146 C02 P86 5 P86 C2 C2 C 0 1 N N N 89.905 97.166 -45.335 1.128 -0.133 2.164 C2 P86 6 P86 N2 N2 N 0 1 N N N 92.032 102.438 -44.473 5.924 -0.255 -0.834 N2 P86 7 P86 C03 C03 C 0 1 N N N 89.543 99.545 -44.717 3.480 -0.689 2.034 C03 P86 8 P86 C3 C3 C 0 1 Y N N 90.579 94.767 -45.609 -0.677 1.192 1.046 C3 P86 9 P86 C4 C4 C 0 1 Y N N 91.396 94.604 -42.957 -1.926 -1.113 0.156 C4 P86 10 P86 C7 C7 C 0 1 Y N N 90.909 95.837 -43.430 -0.761 -1.199 0.906 C7 P86 11 P86 C8 C8 C 0 1 N N N 90.175 100.731 -44.005 4.609 -1.061 1.071 C8 P86 12 P86 C10 C10 C 0 1 N N N 91.430 101.081 -44.802 4.881 0.117 0.131 C10 P86 13 P86 C11 C11 C 0 1 N N N 92.947 102.903 -45.593 6.211 0.854 -1.753 C11 P86 14 P86 C12 C12 C 0 1 N N N 92.939 104.410 -45.785 7.019 0.335 -2.944 C12 P86 15 P86 C13 C13 C 0 1 N N N 92.753 102.449 -43.143 7.144 -0.698 -0.146 C13 P86 16 P86 C14 C14 C 0 1 N N N 92.640 103.779 -42.409 7.623 0.403 0.803 C14 P86 17 P86 C15 C15 C 0 1 N N N 92.451 99.940 -44.695 3.593 0.470 -0.618 C15 P86 18 P86 C16 C16 C 0 1 N N N 91.821 98.707 -45.322 2.494 0.798 0.395 C16 P86 19 P86 I1 I1 I 0 1 N N N 91.181 91.888 -46.398 -2.648 3.151 -0.168 I1 P86 20 P86 I2 I2 I 0 1 N N N 91.986 94.458 -40.927 -2.872 -2.857 -0.516 I2 P86 21 P86 H02 H02 H 0 1 N N N 91.854 92.525 -43.365 -3.368 0.192 -0.729 H02 P86 22 P86 H3 H3 H 0 1 N N N 90.263 94.827 -46.640 -0.192 2.093 1.391 H3 P86 23 P86 H21C H21C H 0 0 N N N 90.093 97.209 -46.418 1.275 0.798 2.711 H21C P86 24 P86 H22C H22C H 0 0 N N N 88.820 97.159 -45.151 1.048 -0.961 2.869 H22C P86 25 P86 H031 H031 H 0 0 N N N 89.324 99.817 -45.760 3.780 0.174 2.629 H031 P86 26 P86 H032 H032 H 0 0 N N N 88.609 99.265 -44.207 3.275 -1.532 2.695 H032 P86 27 P86 H161 H161 H 0 0 N N N 92.500 97.852 -45.189 1.571 1.036 -0.135 H161 P86 28 P86 H162 H162 H 0 0 N N N 91.669 98.891 -46.396 2.798 1.654 0.997 H162 P86 29 P86 H1 H1 H 0 1 N N N 91.161 96.764 -41.782 -0.558 -2.793 2.033 H1 P86 30 P86 H10 H10 H 0 1 N N N 91.125 101.124 -45.858 5.213 0.977 0.713 H10 P86 31 P86 H111 H111 H 0 0 N N N 93.974 102.586 -45.360 5.274 1.283 -2.109 H111 P86 32 P86 H112 H112 H 0 0 N N N 92.621 102.429 -46.531 6.786 1.620 -1.230 H112 P86 33 P86 H131 H131 H 0 0 N N N 92.324 101.661 -42.506 6.932 -1.602 0.424 H131 P86 34 P86 H132 H132 H 0 0 N N N 93.818 102.237 -43.321 7.921 -0.906 -0.882 H132 P86 35 P86 H81C H81C H 0 0 N N N 89.480 101.584 -43.992 5.512 -1.290 1.638 H81C P86 36 P86 H82C H82C H 0 0 N N N 90.441 100.460 -42.973 4.316 -1.933 0.485 H82C P86 37 P86 H151 H151 H 0 0 N N N 93.372 100.207 -45.234 3.770 1.336 -1.256 H151 P86 38 P86 H152 H152 H 0 0 N N N 92.688 99.745 -43.639 3.284 -0.377 -1.229 H152 P86 39 P86 H121 H121 H 0 0 N N N 93.619 104.679 -46.607 6.475 -0.478 -3.425 H121 P86 40 P86 H122 H122 H 0 0 N N N 91.919 104.743 -46.029 7.172 1.143 -3.659 H122 P86 41 P86 H123 H123 H 0 0 N N N 93.273 104.899 -44.858 7.985 -0.030 -2.596 H123 P86 42 P86 H141 H141 H 0 0 N N N 93.184 103.719 -41.455 7.891 1.288 0.227 H141 P86 43 P86 H142 H142 H 0 0 N N N 93.074 104.578 -43.029 6.825 0.652 1.502 H142 P86 44 P86 H143 H143 H 0 0 N N N 91.580 104.001 -42.214 8.494 0.052 1.356 H143 P86 45 # 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 P86 C01 C02 SING Y N 1 P86 C01 C3 DOUB Y N 2 P86 C01 I1 SING N N 3 P86 C1 C2 SING N N 4 P86 C1 C3 SING Y N 5 P86 C1 C7 DOUB Y N 6 P86 N1 C2 SING N N 7 P86 N1 C03 SING N N 8 P86 N1 C16 SING N N 9 P86 O1 C7 SING N N 10 P86 C02 C4 DOUB Y N 11 P86 N2 C10 SING N N 12 P86 N2 C11 SING N N 13 P86 N2 C13 SING N N 14 P86 C03 C8 SING N N 15 P86 C4 C7 SING Y N 16 P86 C4 I2 SING N N 17 P86 C8 C10 SING N N 18 P86 C10 C15 SING N N 19 P86 C11 C12 SING N N 20 P86 C13 C14 SING N N 21 P86 C15 C16 SING N N 22 P86 C02 H02 SING N N 23 P86 C3 H3 SING N N 24 P86 C2 H21C SING N N 25 P86 C2 H22C SING N N 26 P86 C03 H031 SING N N 27 P86 C03 H032 SING N N 28 P86 C16 H161 SING N N 29 P86 C16 H162 SING N N 30 P86 O1 H1 SING N N 31 P86 C10 H10 SING N N 32 P86 C11 H111 SING N N 33 P86 C11 H112 SING N N 34 P86 C13 H131 SING N N 35 P86 C13 H132 SING N N 36 P86 C8 H81C SING N N 37 P86 C8 H82C SING N N 38 P86 C15 H151 SING N N 39 P86 C15 H152 SING N N 40 P86 C12 H121 SING N N 41 P86 C12 H122 SING N N 42 P86 C12 H123 SING N N 43 P86 C14 H141 SING N N 44 P86 C14 H142 SING N N 45 P86 C14 H143 SING N N 46 # 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 P86 SMILES ACDLabs 12.01 "Ic1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2" P86 InChI InChI 1.03 "InChI=1S/C16H24I2N2O/c1-3-20(4-2)14-5-7-19(8-6-14)11-12-9-13(17)10-15(18)16(12)21/h9-10,14,21H,3-8,11H2,1-2H3" P86 InChIKey InChI 1.03 YZPXNEXVQURJCE-UHFFFAOYSA-N P86 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O" P86 SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O" P86 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)I" P86 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)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 P86 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[4-(diethylamino)piperidin-1-yl]methyl}-4,6-diiodophenol" P86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-(diethylamino)piperidin-1-yl]methyl]-4,6-bis(iodanyl)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 P86 "Create component" 2012-01-30 EBI P86 "Modify descriptor" 2014-09-05 RCSB #