data_5L8 # _chem_comp.id 5L8 _chem_comp.name "(2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms R-desthio-prothioconazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 312.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5L8 _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 5EAE _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 5L8 C1 C1 C 0 1 Y N N 25.348 12.434 13.308 -3.332 -1.356 -0.559 C1 5L8 1 5L8 C2 C2 C 0 1 Y N N 24.147 12.147 13.928 -2.155 -0.707 -0.887 C2 5L8 2 5L8 C3 C3 C 0 1 Y N N 23.912 10.946 14.591 -0.962 -1.106 -0.310 C3 5L8 3 5L8 C4 C4 C 0 1 Y N N 24.962 10.030 14.618 -0.948 -2.153 0.593 C4 5L8 4 5L8 C5 C5 C 0 1 Y N N 26.173 10.303 14.004 -2.124 -2.800 0.919 C5 5L8 5 5L8 C6 C6 C 0 1 Y N N 26.365 11.500 13.345 -3.316 -2.402 0.344 C6 5L8 6 5L8 CL1 CL1 CL 0 0 N N N 22.899 13.343 13.881 -2.174 0.607 -2.021 CL1 5L8 7 5L8 C12 C7 C 0 1 N N N 22.586 10.588 15.214 0.320 -0.400 -0.667 C12 5L8 8 5L8 C15 C8 C 0 1 N N R 22.417 10.747 16.744 0.701 0.566 0.458 C15 5L8 9 5L8 O16 O1 O 0 1 N N N 23.197 9.780 17.459 0.802 -0.153 1.689 O16 5L8 10 5L8 C17 C9 C 0 1 N N N 20.964 10.531 17.120 -0.373 1.648 0.585 C17 5L8 11 5L8 C18 C10 C 0 1 N N N 20.497 9.889 18.387 -0.617 2.548 -0.628 C18 5L8 12 5L8 C19 C11 C 0 1 N N N 20.188 9.256 17.054 0.092 3.105 0.608 C19 5L8 13 5L8 CL2 CL2 CL 0 0 N N N 20.019 12.002 16.658 -1.799 1.213 1.599 CL2 5L8 14 5L8 C25 C12 C 0 1 N N N 22.753 12.163 17.213 2.047 1.218 0.136 C25 5L8 15 5L8 N28 N1 N 0 1 Y N N 24.172 12.416 17.400 3.047 0.177 -0.114 N28 5L8 16 5L8 N29 N2 N 0 1 Y N N 24.765 13.508 16.862 3.420 -0.859 0.758 N29 5L8 17 5L8 C30 C13 C 0 1 Y N N 25.986 13.420 17.337 4.338 -1.558 0.143 C30 5L8 18 5L8 N31 N3 N 0 1 Y N N 26.223 12.354 18.125 4.559 -1.022 -1.056 N31 5L8 19 5L8 C32 C14 C 0 1 Y N N 25.059 11.751 18.133 3.785 0.019 -1.227 C32 5L8 20 5L8 H1 H1 H 0 1 N N N 25.490 13.377 12.801 -4.264 -1.042 -1.006 H1 5L8 21 5L8 H2 H2 H 0 1 N N N 24.829 9.088 15.128 -0.017 -2.464 1.043 H2 5L8 22 5L8 H3 H3 H 0 1 N N N 26.971 9.576 14.041 -2.112 -3.618 1.625 H3 5L8 23 5L8 H4 H4 H 0 1 N N N 27.308 11.706 12.860 -4.235 -2.908 0.599 H4 5L8 24 5L8 H5 H5 H 0 1 N N N 21.823 11.220 14.736 1.115 -1.135 -0.799 H5 5L8 25 5L8 H6 H6 H 0 1 N N N 22.390 9.532 14.975 0.183 0.157 -1.593 H6 5L8 26 5L8 H7 H7 H 0 1 N N N 23.074 9.901 18.393 1.465 -0.857 1.680 H7 5L8 27 5L8 H8 H8 H 0 1 N N N 19.692 10.354 18.976 -0.012 2.368 -1.517 H8 5L8 28 5L8 H9 H9 H 0 1 N N N 21.223 9.417 19.066 -1.639 2.876 -0.813 H9 5L8 29 5L8 H10 H10 H 0 1 N N N 19.158 9.258 16.669 -0.464 3.802 1.235 H10 5L8 30 5L8 H11 H11 H 0 1 N N N 20.688 8.322 16.759 1.163 3.293 0.531 H11 5L8 31 5L8 H12 H12 H 0 1 N N N 22.374 12.872 16.463 1.945 1.844 -0.750 H12 5L8 32 5L8 H13 H13 H 0 1 N N N 22.244 12.337 18.172 2.364 1.831 0.979 H13 5L8 33 5L8 H14 H14 H 0 1 N N N 26.747 14.152 17.111 4.836 -2.429 0.543 H14 5L8 34 5L8 H15 H15 H 0 1 N N N 24.849 10.835 18.665 3.748 0.645 -2.106 H15 5L8 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 5L8 C1 C6 DOUB Y N 1 5L8 C1 C2 SING Y N 2 5L8 C6 C5 SING Y N 3 5L8 CL1 C2 SING N N 4 5L8 C2 C3 DOUB Y N 5 5L8 C5 C4 DOUB Y N 6 5L8 C3 C4 SING Y N 7 5L8 C3 C12 SING N N 8 5L8 C12 C15 SING N N 9 5L8 CL2 C17 SING N N 10 5L8 C15 C17 SING N N 11 5L8 C15 C25 SING N N 12 5L8 C15 O16 SING N N 13 5L8 N29 C30 DOUB Y N 14 5L8 N29 N28 SING Y N 15 5L8 C19 C17 SING N N 16 5L8 C19 C18 SING N N 17 5L8 C17 C18 SING N N 18 5L8 C25 N28 SING N N 19 5L8 C30 N31 SING Y N 20 5L8 N28 C32 SING Y N 21 5L8 N31 C32 DOUB Y N 22 5L8 C1 H1 SING N N 23 5L8 C4 H2 SING N N 24 5L8 C5 H3 SING N N 25 5L8 C6 H4 SING N N 26 5L8 C12 H5 SING N N 27 5L8 C12 H6 SING N N 28 5L8 O16 H7 SING N N 29 5L8 C18 H8 SING N N 30 5L8 C18 H9 SING N N 31 5L8 C19 H10 SING N N 32 5L8 C19 H11 SING N N 33 5L8 C25 H12 SING N N 34 5L8 C25 H13 SING N N 35 5L8 C30 H14 SING N N 36 5L8 C32 H15 SING N N 37 # # 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 5L8 InChI InChI 1.03 "InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m1/s1" 5L8 InChIKey InChI 1.03 HHUQPWODPBDTLI-CQSZACIVSA-N 5L8 SMILES_CANONICAL CACTVS 3.385 "O[C@@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3" 5L8 SMILES CACTVS 3.385 "O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3" 5L8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C[C@@](Cn2cncn2)(C3(CC3)Cl)O)Cl" 5L8 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl" # _pdbx_chem_comp_identifier.comp_id 5L8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5L8 "Create component" 2015-10-19 RCSB 5L8 "Initial release" 2016-02-10 RCSB 5L8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5L8 _pdbx_chem_comp_synonyms.name R-desthio-prothioconazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##