data_9H5 # _chem_comp.id 9H5 _chem_comp.name "[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 I2 N3 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 537.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9H5 _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 5O1A _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 9H5 N1 N1 N 0 1 Y N N 92.243 92.034 -42.994 -2.501 -0.374 0.293 N1 9H5 1 9H5 N3 N2 N 0 1 N N N 91.943 100.541 -45.030 5.921 -0.184 1.199 N3 9H5 2 9H5 C4 C1 C 0 1 Y N N 91.681 93.176 -43.601 -1.185 -0.120 -0.104 C4 9H5 3 9H5 C5 C2 C 0 1 Y N N 91.582 94.321 -42.774 -0.743 1.189 -0.240 C5 9H5 4 9H5 C6 C3 C 0 1 Y N N 91.058 95.513 -43.308 0.560 1.443 -0.633 C6 9H5 5 9H5 C7 C4 C 0 1 Y N N 91.620 90.902 -42.537 -3.045 -0.050 1.503 C7 9H5 6 9H5 C8 C5 C 0 1 Y N N 92.579 90.067 -41.998 -4.333 -0.449 1.507 C8 9H5 7 9H5 C10 C6 C 0 1 Y N N 93.597 91.909 -42.743 -3.460 -0.982 -0.468 C10 9H5 8 9H5 C13 C7 C 0 1 N N N 90.444 100.324 -45.179 6.093 0.713 0.049 C13 9H5 9 9H5 C15 C8 C 0 1 N N N 92.287 98.086 -45.189 3.605 -0.698 0.590 C15 9H5 10 9H5 C12 C9 C 0 1 N N N 90.195 99.090 -46.043 5.227 0.218 -1.115 C12 9H5 11 9H5 C16 C10 C 0 1 N N N 92.224 101.812 -44.285 6.861 0.155 2.276 C16 9H5 12 9H5 C14 C11 C 0 1 N N N 92.599 99.336 -44.372 4.535 -0.166 1.686 C14 9H5 13 9H5 N2 N3 N 0 1 N N N 90.853 97.927 -45.453 3.843 0.075 -0.639 N2 9H5 14 9H5 C11 C12 C 0 1 N N N 90.091 96.778 -45.241 2.819 0.636 -1.312 C11 9H5 15 9H5 O2 O1 O 0 1 N N N 88.889 96.728 -45.507 3.040 1.359 -2.264 O2 9H5 16 9H5 C1 C13 C 0 1 Y N N 90.663 95.549 -44.650 1.430 0.374 -0.893 C1 9H5 17 9H5 I2 I1 I 0 1 N N N 92.159 94.259 -40.718 -2.049 2.780 0.150 I2 9H5 18 9H5 O1 O2 O 0 1 N N N 90.923 96.665 -42.569 0.993 2.722 -0.767 O1 9H5 19 9H5 C2 C14 C 0 1 Y N N 90.767 94.410 -45.466 0.976 -0.941 -0.753 C2 9H5 20 9H5 C3 C15 C 0 1 Y N N 91.285 93.205 -44.966 -0.319 -1.182 -0.357 C3 9H5 21 9H5 I1 I2 I 0 1 N N N 91.367 91.565 -46.340 -0.998 -3.153 -0.148 I1 9H5 22 9H5 C9 C16 C 0 1 Y N N 93.836 90.701 -42.125 -4.596 -1.040 0.255 C9 9H5 23 9H5 H2 H2 H 0 1 N N N 90.561 90.698 -42.589 -2.532 0.441 2.317 H2 9H5 24 9H5 H3 H3 H 0 1 N N N 92.400 89.098 -41.556 -5.034 -0.336 2.321 H3 9H5 25 9H5 H4 H4 H 0 1 N N N 94.349 92.643 -42.992 -3.330 -1.351 -1.475 H4 9H5 26 9H5 H5 H5 H 0 1 N N N 89.991 101.205 -45.658 5.787 1.722 0.325 H5 9H5 27 9H5 H6 H6 H 0 1 N N N 89.994 100.174 -44.186 7.140 0.720 -0.254 H6 9H5 28 9H5 H7 H7 H 0 1 N N N 92.643 97.205 -44.635 3.819 -1.751 0.407 H7 9H5 29 9H5 H8 H8 H 0 1 N N N 92.817 98.153 -46.151 2.567 -0.584 0.902 H8 9H5 30 9H5 H9 H9 H 0 1 N N N 90.598 99.264 -47.052 5.261 0.940 -1.930 H9 9H5 31 9H5 H10 H10 H 0 1 N N N 89.113 98.903 -46.108 5.597 -0.747 -1.461 H10 9H5 32 9H5 H11 H11 H 0 1 N N N 93.311 101.949 -44.189 6.765 -0.570 3.084 H11 9H5 33 9H5 H12 H12 H 0 1 N N N 91.795 102.662 -44.836 7.879 0.135 1.888 H12 9H5 34 9H5 H13 H13 H 0 1 N N N 91.772 101.758 -43.284 6.636 1.152 2.655 H13 9H5 35 9H5 H14 H14 H 0 1 N N N 92.207 99.216 -43.351 4.452 -0.798 2.571 H14 9H5 36 9H5 H15 H15 H 0 1 N N N 93.688 99.487 -44.331 4.251 0.855 1.940 H15 9H5 37 9H5 H16 H16 H 0 1 N N N 91.224 96.509 -41.681 1.374 3.095 0.040 H16 9H5 38 9H5 H17 H17 H 0 1 N N N 90.443 94.462 -46.495 1.644 -1.767 -0.948 H17 9H5 39 9H5 H18 H18 H 0 1 N N N 94.792 90.316 -41.802 -5.537 -1.464 -0.066 H18 9H5 40 # 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 9H5 I1 C3 SING N N 1 9H5 C12 N2 SING N N 2 9H5 C12 C13 SING N N 3 9H5 O2 C11 DOUB N N 4 9H5 C2 C3 DOUB Y N 5 9H5 C2 C1 SING Y N 6 9H5 N2 C11 SING N N 7 9H5 N2 C15 SING N N 8 9H5 C11 C1 SING N N 9 9H5 C15 C14 SING N N 10 9H5 C13 N3 SING N N 11 9H5 N3 C14 SING N N 12 9H5 N3 C16 SING N N 13 9H5 C3 C4 SING Y N 14 9H5 C1 C6 DOUB Y N 15 9H5 C4 N1 SING N N 16 9H5 C4 C5 DOUB Y N 17 9H5 C6 C5 SING Y N 18 9H5 C6 O1 SING N N 19 9H5 N1 C10 SING Y N 20 9H5 N1 C7 SING Y N 21 9H5 C5 I2 SING N N 22 9H5 C10 C9 DOUB Y N 23 9H5 C7 C8 DOUB Y N 24 9H5 C9 C8 SING Y N 25 9H5 C7 H2 SING N N 26 9H5 C8 H3 SING N N 27 9H5 C10 H4 SING N N 28 9H5 C13 H5 SING N N 29 9H5 C13 H6 SING N N 30 9H5 C15 H7 SING N N 31 9H5 C15 H8 SING N N 32 9H5 C12 H9 SING N N 33 9H5 C12 H10 SING N N 34 9H5 C16 H11 SING N N 35 9H5 C16 H12 SING N N 36 9H5 C16 H13 SING N N 37 9H5 C14 H14 SING N N 38 9H5 C14 H15 SING N N 39 9H5 O1 H16 SING N N 40 9H5 C2 H17 SING N N 41 9H5 C9 H18 SING N N 42 # 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 9H5 InChI InChI 1.03 "InChI=1S/C16H17I2N3O2/c1-19-6-8-21(9-7-19)16(23)11-10-12(17)14(13(18)15(11)22)20-4-2-3-5-20/h2-5,10,22H,6-9H2,1H3" 9H5 InChIKey InChI 1.03 GGYKNHZCHUFDBZ-UHFFFAOYSA-N 9H5 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O" 9H5 SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O" 9H5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I" 9H5 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)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 9H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9H5 "Create component" 2017-05-18 EBI 9H5 "Initial release" 2018-05-09 RCSB #