data_5G8 # _chem_comp.id 5G8 _chem_comp.name "1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2015-10-16 _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 299.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5G8 _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 5DTJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 5G8 C1 C1 C 0 1 Y N N 28.702 8.156 -34.634 2.432 0.134 -0.001 C1 5G8 1 5G8 C2 C2 C 0 1 Y N N 27.465 8.633 -34.150 3.480 1.043 0.001 C2 5G8 2 5G8 C3 C3 C 0 1 Y N N 26.970 9.845 -34.618 4.787 0.590 0.001 C3 5G8 3 5G8 C4 C4 C 0 1 Y N N 27.648 10.542 -35.613 5.048 -0.768 -0.002 C4 5G8 4 5G8 C5 C5 C 0 1 Y N N 28.847 10.045 -36.134 4.004 -1.676 -0.004 C5 5G8 5 5G8 C6 C6 C 0 1 Y N N 29.372 8.841 -35.645 2.697 -1.228 0.003 C6 5G8 6 5G8 C7 C7 C 0 1 N N N 30.453 6.496 -34.647 0.118 -0.416 -0.002 C7 5G8 7 5G8 C8 C8 C 0 1 N N N 30.481 4.966 -34.816 -1.250 0.268 -0.001 C8 5G8 8 5G8 CL2 CL1 CL 0 0 N N N 26.536 7.830 -32.851 3.152 2.748 0.003 CL2 5G8 9 5G8 CL4 CL2 CL 0 0 N N N 26.995 12.023 -36.189 6.689 -1.335 -0.002 CL4 5G8 10 5G8 O1 O1 O 0 1 N N N 29.171 6.959 -34.150 1.146 0.576 -0.000 O1 5G8 11 5G8 C9 C9 C 0 1 N N N 31.905 4.525 -35.202 -2.351 -0.795 -0.003 C9 5G8 12 5G8 C10 C10 C 0 1 N N N 32.374 5.188 -36.496 -3.720 -0.112 -0.003 C10 5G8 13 5G8 C11 C11 C 0 1 N N N 33.821 4.754 -36.797 -4.821 -1.174 -0.005 C11 5G8 14 5G8 N12 N1 N 0 1 Y N N 33.969 3.287 -37.014 -6.131 -0.520 -0.004 N12 5G8 15 5G8 C16 C12 C 0 1 Y N N 34.418 2.356 -36.177 -6.858 -0.155 -1.105 C16 5G8 16 5G8 C15 C13 C 0 1 Y N N 34.369 1.182 -36.807 -7.993 0.411 -0.653 C15 5G8 17 5G8 N14 N2 N 0 1 Y N N 33.905 1.387 -38.039 -7.961 0.393 0.688 N14 5G8 18 5G8 C13 C14 C 0 1 Y N N 33.662 2.688 -38.169 -6.851 -0.169 1.084 C13 5G8 19 5G8 H1 H1 H 0 1 N N N 26.056 10.247 -34.207 5.603 1.297 0.002 H1 5G8 20 5G8 H2 H2 H 0 1 N N N 29.366 10.587 -36.910 4.211 -2.736 -0.001 H2 5G8 21 5G8 H3 H3 H 0 1 N N N 30.292 8.446 -36.050 1.883 -1.937 0.001 H3 5G8 22 5G8 H4 H4 H 0 1 N N N 31.238 6.790 -33.935 0.214 -1.040 0.887 H4 5G8 23 5G8 H5 H5 H 0 1 N N N 30.648 6.966 -35.622 0.214 -1.037 -0.893 H5 5G8 24 5G8 H6 H6 H 0 1 N N N 29.777 4.670 -35.608 -1.346 0.888 0.890 H6 5G8 25 5G8 H7 H7 H 0 1 N N N 30.191 4.486 -33.870 -1.346 0.891 -0.890 H7 5G8 26 5G8 H8 H8 H 0 1 N N N 31.915 3.433 -35.337 -2.256 -1.416 -0.894 H8 5G8 27 5G8 H9 H9 H 0 1 N N N 32.595 4.800 -34.391 -2.256 -1.419 0.886 H9 5G8 28 5G8 H10 H10 H 0 1 N N N 32.335 6.282 -36.383 -3.816 0.509 0.888 H10 5G8 29 5G8 H11 H11 H 0 1 N N N 31.719 4.881 -37.324 -3.815 0.512 -0.891 H11 5G8 30 5G8 H12 H12 H 0 1 N N N 34.456 5.046 -35.948 -4.725 -1.795 -0.896 H12 5G8 31 5G8 H13 H13 H 0 1 N N N 34.159 5.276 -37.704 -4.726 -1.798 0.884 H13 5G8 32 5G8 H14 H14 H 0 1 N N N 34.761 2.522 -35.166 -6.575 -0.294 -2.138 H14 5G8 33 5G8 H15 H15 H 0 1 N N N 34.656 0.228 -36.390 -8.790 0.811 -1.263 H15 5G8 34 5G8 H16 H16 H 0 1 N N N 33.282 3.176 -39.054 -6.554 -0.321 2.111 H16 5G8 35 # 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 5G8 C13 N14 DOUB Y N 1 5G8 C13 N12 SING Y N 2 5G8 N14 C15 SING Y N 3 5G8 N12 C11 SING N N 4 5G8 N12 C16 SING Y N 5 5G8 C15 C16 DOUB Y N 6 5G8 C11 C10 SING N N 7 5G8 C10 C9 SING N N 8 5G8 CL4 C4 SING N N 9 5G8 C5 C6 DOUB Y N 10 5G8 C5 C4 SING Y N 11 5G8 C6 C1 SING Y N 12 5G8 C4 C3 DOUB Y N 13 5G8 C9 C8 SING N N 14 5G8 C8 C7 SING N N 15 5G8 C7 O1 SING N N 16 5G8 C1 O1 SING N N 17 5G8 C1 C2 DOUB Y N 18 5G8 C3 C2 SING Y N 19 5G8 C2 CL2 SING N N 20 5G8 C3 H1 SING N N 21 5G8 C5 H2 SING N N 22 5G8 C6 H3 SING N N 23 5G8 C7 H4 SING N N 24 5G8 C7 H5 SING N N 25 5G8 C8 H6 SING N N 26 5G8 C8 H7 SING N N 27 5G8 C9 H8 SING N N 28 5G8 C9 H9 SING N N 29 5G8 C10 H10 SING N N 30 5G8 C10 H11 SING N N 31 5G8 C11 H12 SING N N 32 5G8 C11 H13 SING N N 33 5G8 C16 H14 SING N N 34 5G8 C15 H15 SING N N 35 5G8 C13 H16 SING N N 36 # 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 5G8 SMILES ACDLabs 12.01 "c2(OCCCCCn1ccnc1)c(Cl)cc(cc2)Cl" 5G8 InChI InChI 1.03 "InChI=1S/C14H16Cl2N2O/c15-12-4-5-14(13(16)10-12)19-9-3-1-2-7-18-8-6-17-11-18/h4-6,8,10-11H,1-3,7,9H2" 5G8 InChIKey InChI 1.03 RCLGZIGOWPMCRV-UHFFFAOYSA-N 5G8 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(OCCCCCn2ccnc2)c(Cl)c1" 5G8 SMILES CACTVS 3.385 "Clc1ccc(OCCCCCn2ccnc2)c(Cl)c1" 5G8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)Cl)OCCCCCn2ccnc2" 5G8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)Cl)OCCCCCn2ccnc2" # 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 5G8 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-(2,4-dichlorophenoxy)pentyl]-1H-imidazole" 5G8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[5-[2,4-bis(chloranyl)phenoxy]pentyl]imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5G8 "Create component" 2015-09-22 RCSB 5G8 "Initial release" 2015-10-21 RCSB #