data_5L9 # _chem_comp.id 5L9 _chem_comp.name "(2~{S})-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 S-desthio-prothioconazole _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 5L9 _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 5EAD _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 5L9 C5 C1 C 0 1 Y N N 19.143 9.243 18.885 3.742 -0.730 -0.784 C5 5L9 1 5L9 C6 C2 C 0 1 Y N N 18.378 10.372 19.079 3.769 -1.910 -0.063 C6 5L9 2 5L9 C2 C3 C 0 1 Y N N 19.477 11.410 17.228 1.379 -1.876 0.082 C2 5L9 3 5L9 C4 C4 C 0 1 Y N N 20.081 9.205 17.868 2.534 -0.120 -1.066 C4 5L9 4 5L9 C1 C5 C 0 1 Y N N 18.541 11.468 18.248 2.588 -2.483 0.369 C1 5L9 5 5L9 C3 C6 C 0 1 Y N N 20.271 10.289 17.016 1.352 -0.690 -0.629 C3 5L9 6 5L9 CL1 CL1 CL 0 0 N N N 19.636 12.785 16.184 -0.105 -2.596 0.624 CL1 5L9 7 5L9 C12 C7 C 0 1 N N N 21.287 10.242 15.901 0.036 -0.028 -0.943 C12 5L9 8 5L9 C15 C8 C 0 1 N N S 22.733 10.605 16.260 -0.393 0.842 0.240 C15 5L9 9 5L9 O16 O1 O 0 1 N N N 23.191 9.628 17.214 -0.535 0.026 1.405 O16 5L9 10 5L9 C17 C9 C 0 1 N N N 23.690 10.588 15.088 0.668 1.914 0.496 C17 5L9 11 5L9 C18 C10 C 0 1 N N N 24.189 9.353 14.369 1.586 1.726 1.706 C18 5L9 12 5L9 C19 C11 C 0 1 N N N 25.142 10.234 15.157 0.495 2.799 1.732 C19 5L9 13 5L9 CL2 CL2 CL 0 0 N N N 23.372 11.919 13.908 1.379 2.671 -0.978 CL2 5L9 14 5L9 C25 C12 C 0 1 N N N 22.737 11.979 16.941 -1.730 1.514 -0.078 C25 5L9 15 5L9 N28 N1 N 0 1 Y N N 24.086 12.326 17.368 -2.762 0.489 -0.252 N28 5L9 16 5L9 N29 N2 N 0 1 Y N N 24.756 13.358 16.796 -2.746 -0.575 -1.169 N29 5L9 17 5L9 C30 C13 C 0 1 Y N N 25.923 13.289 17.395 -3.854 -1.246 -0.989 C30 5L9 18 5L9 N31 N3 N 0 1 Y N N 26.047 12.293 18.296 -4.558 -0.666 -0.018 N31 5L9 19 5L9 C32 C14 C 0 1 Y N N 24.867 11.722 18.254 -3.910 0.376 0.438 C32 5L9 20 5L9 H1 H1 H 0 1 N N N 19.011 8.385 19.528 4.665 -0.282 -1.122 H1 5L9 21 5L9 H2 H2 H 0 1 N N N 17.652 10.403 19.878 4.713 -2.384 0.161 H2 5L9 22 5L9 H3 H3 H 0 1 N N N 20.678 8.315 17.733 2.513 0.801 -1.629 H3 5L9 23 5L9 H4 H4 H 0 1 N N N 17.946 12.357 18.393 2.609 -3.410 0.924 H4 5L9 24 5L9 H5 H5 H 0 1 N N N 20.954 10.940 15.119 0.144 0.594 -1.831 H5 5L9 25 5L9 H6 H6 H 0 1 N N N 21.292 9.218 15.500 -0.721 -0.792 -1.125 H6 5L9 26 5L9 H7 H7 H 0 1 N N N 22.606 9.617 17.963 -1.193 -0.677 1.314 H7 5L9 27 5L9 H8 H8 H 0 1 N N N 23.926 8.352 14.742 1.433 0.838 2.320 H8 5L9 28 5L9 H9 H9 H 0 1 N N N 24.235 9.334 13.270 2.619 2.060 1.611 H9 5L9 29 5L9 H10 H10 H 0 1 N N N 25.574 9.869 16.100 0.811 3.839 1.654 H10 5L9 30 5L9 H11 H11 H 0 1 N N N 25.883 10.851 14.629 -0.375 2.618 2.363 H11 5L9 31 5L9 H12 H12 H 0 1 N N N 22.374 12.737 16.231 -2.009 2.175 0.742 H12 5L9 32 5L9 H13 H13 H 0 1 N N N 22.074 11.951 17.818 -1.636 2.094 -0.996 H13 5L9 33 5L9 H14 H14 H 0 1 N N N 26.725 13.980 17.181 -4.151 -2.126 -1.539 H14 5L9 34 5L9 H15 H15 H 0 1 N N N 24.572 10.876 18.858 -4.242 1.033 1.229 H15 5L9 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 5L9 CL2 C17 SING N N 1 5L9 C18 C17 SING N N 2 5L9 C18 C19 SING N N 3 5L9 C17 C19 SING N N 4 5L9 C17 C15 SING N N 5 5L9 C12 C15 SING N N 6 5L9 C12 C3 SING N N 7 5L9 CL1 C2 SING N N 8 5L9 C15 C25 SING N N 9 5L9 C15 O16 SING N N 10 5L9 N29 N28 SING Y N 11 5L9 N29 C30 DOUB Y N 12 5L9 C25 N28 SING N N 13 5L9 C3 C2 DOUB Y N 14 5L9 C3 C4 SING Y N 15 5L9 C2 C1 SING Y N 16 5L9 N28 C32 SING Y N 17 5L9 C30 N31 SING Y N 18 5L9 C4 C5 DOUB Y N 19 5L9 C1 C6 DOUB Y N 20 5L9 C32 N31 DOUB Y N 21 5L9 C5 C6 SING Y N 22 5L9 C5 H1 SING N N 23 5L9 C6 H2 SING N N 24 5L9 C4 H3 SING N N 25 5L9 C1 H4 SING N N 26 5L9 C12 H5 SING N N 27 5L9 C12 H6 SING N N 28 5L9 O16 H7 SING N N 29 5L9 C18 H8 SING N N 30 5L9 C18 H9 SING N N 31 5L9 C19 H10 SING N N 32 5L9 C19 H11 SING N N 33 5L9 C25 H12 SING N N 34 5L9 C25 H13 SING N N 35 5L9 C30 H14 SING N N 36 5L9 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 5L9 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-/m0/s1" 5L9 InChIKey InChI 1.03 HHUQPWODPBDTLI-AWEZNQCLSA-N 5L9 SMILES_CANONICAL CACTVS 3.385 "O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3" 5L9 SMILES CACTVS 3.385 "O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3" 5L9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl" 5L9 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl" # _pdbx_chem_comp_identifier.comp_id 5L9 _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~{S})-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 5L9 "Create component" 2015-10-19 RCSB 5L9 "Initial release" 2016-02-10 RCSB 5L9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5L9 _pdbx_chem_comp_synonyms.name S-desthio-prothioconazole _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##