data_36U # _chem_comp.id 36U _chem_comp.name "(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-26 _chem_comp.pdbx_modified_date 2014-07-11 _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 399.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36U _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 4QO8 _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 36U C4 C4 C 0 1 N N N 39.150 16.219 47.490 -0.872 -1.048 -0.165 C4 36U 1 36U C14 C14 C 0 1 N N N 40.775 14.609 48.618 1.153 -0.447 1.229 C14 36U 2 36U C6 C6 C 0 1 Y N N 36.875 17.617 48.330 -3.291 0.267 -0.007 C6 36U 3 36U C11 C11 C 0 1 Y N N 35.501 17.864 48.504 -4.668 0.426 0.106 C11 36U 4 36U C7 C7 C 0 1 Y N N 37.773 18.173 49.249 -2.456 1.372 0.113 C7 36U 5 36U C8 C8 C 0 1 Y N N 37.326 18.942 50.316 -2.996 2.621 0.345 C8 36U 6 36U C9 C9 C 0 1 Y N N 35.970 19.175 50.482 -4.366 2.775 0.458 C9 36U 7 36U C10 C10 C 0 1 Y N N 35.068 18.635 49.577 -5.201 1.679 0.339 C10 36U 8 36U C13 C13 C 0 1 N N N 39.381 14.992 48.165 -0.326 -0.695 1.084 C13 36U 9 36U C3 C3 C 0 1 N N N 41.587 16.765 47.660 1.389 -0.962 -1.198 C3 36U 10 36U O1 O1 O 0 1 N N N 39.935 18.239 46.589 -0.669 -1.516 -2.438 O1 36U 11 36U C2 C2 C 0 1 N N N 40.173 17.077 47.237 -0.099 -1.181 -1.262 C2 36U 12 36U S5 S5 S 0 1 N N N 37.497 16.626 46.979 -2.606 -1.330 -0.296 S5 36U 13 36U CL1 CL1 CL 0 0 N N N 34.309 17.209 47.407 -5.717 -0.950 -0.043 CL1 36U 14 36U C15 C15 C 0 1 N N S 41.547 15.902 48.932 1.709 0.062 -0.105 C15 36U 15 36U C16 C16 C 0 1 Y N N 42.939 15.657 49.504 3.201 0.235 0.003 C16 36U 16 36U C17 C17 C 0 1 Y N N 43.951 14.977 48.827 4.005 -0.851 0.300 C17 36U 17 36U CL2 CL2 CL 0 0 N N N 43.725 14.313 47.234 3.293 -2.415 0.547 CL2 36U 18 36U C19 C19 C 0 1 Y N N 45.192 14.807 49.433 5.375 -0.692 0.399 C19 36U 19 36U C20 C20 C 0 1 Y N N 45.443 15.304 50.698 5.942 0.553 0.202 C20 36U 20 36U C21 C21 C 0 1 Y N N 44.447 15.982 51.371 5.140 1.640 -0.094 C21 36U 21 36U C22 C22 C 0 1 Y N N 43.207 16.156 50.774 3.770 1.480 -0.199 C22 36U 22 36U CL3 CL3 CL 0 0 N N N 41.959 17.001 51.634 2.764 2.842 -0.579 CL3 36U 23 36U O2 O2 O 0 1 N N N 38.448 14.234 48.381 -1.054 -0.588 2.051 O2 36U 24 36U H1 H1 H 0 1 N N N 40.715 13.982 49.520 1.323 0.300 2.004 H1 36U 25 36U H2 H2 H 0 1 N N N 41.287 14.053 47.819 1.654 -1.376 1.502 H2 36U 26 36U H3 H3 H 0 1 N N N 38.832 18.001 49.126 -1.386 1.253 0.025 H3 36U 27 36U H4 H4 H 0 1 N N N 38.035 19.358 51.016 -2.347 3.480 0.438 H4 36U 28 36U H5 H5 H 0 1 N N N 35.618 19.773 51.310 -4.785 3.754 0.640 H5 36U 29 36U H6 H6 H 0 1 N N N 34.011 18.817 49.708 -6.270 1.803 0.427 H6 36U 30 36U H7 H7 H 0 1 N N N 42.100 16.216 46.857 1.885 -1.905 -0.968 H7 36U 31 36U H8 H8 H 0 1 N N N 42.126 17.701 47.866 1.743 -0.590 -2.159 H8 36U 32 36U H9 H9 H 0 1 N N N 40.748 18.720 46.492 -1.635 -1.562 -2.408 H9 36U 33 36U H10 H10 H 0 1 N N N 40.970 16.455 49.688 1.245 1.017 -0.353 H10 36U 34 36U H11 H11 H 0 1 N N N 45.972 14.278 48.906 6.003 -1.540 0.631 H11 36U 35 36U H12 H12 H 0 1 N N N 46.411 15.163 51.156 7.012 0.678 0.280 H12 36U 36 36U H13 H13 H 0 1 N N N 44.632 16.376 52.359 5.584 2.612 -0.247 H13 36U 37 # 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 36U O1 C2 SING N N 1 36U S5 C4 SING N N 2 36U S5 C6 SING N N 3 36U CL2 C17 SING N N 4 36U C2 C4 DOUB N N 5 36U C2 C3 SING N N 6 36U CL1 C11 SING N N 7 36U C4 C13 SING N N 8 36U C3 C15 SING N N 9 36U C13 O2 DOUB N N 10 36U C13 C14 SING N N 11 36U C6 C11 DOUB Y N 12 36U C6 C7 SING Y N 13 36U C11 C10 SING Y N 14 36U C14 C15 SING N N 15 36U C17 C19 DOUB Y N 16 36U C17 C16 SING Y N 17 36U C15 C16 SING N N 18 36U C7 C8 DOUB Y N 19 36U C19 C20 SING Y N 20 36U C16 C22 DOUB Y N 21 36U C10 C9 DOUB Y N 22 36U C8 C9 SING Y N 23 36U C20 C21 DOUB Y N 24 36U C22 C21 SING Y N 25 36U C22 CL3 SING N N 26 36U C14 H1 SING N N 27 36U C14 H2 SING N N 28 36U C7 H3 SING N N 29 36U C8 H4 SING N N 30 36U C9 H5 SING N N 31 36U C10 H6 SING N N 32 36U C3 H7 SING N N 33 36U C3 H8 SING N N 34 36U O1 H9 SING N N 35 36U C15 H10 SING N N 36 36U C19 H11 SING N N 37 36U C20 H12 SING N N 38 36U C21 H13 SING N N 39 # 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 36U SMILES ACDLabs 12.01 "Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O" 36U InChI InChI 1.03 "InChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1" 36U InChIKey InChI 1.03 WOBNNXBIQRYYDO-JTQLQIEISA-N 36U SMILES_CANONICAL CACTVS 3.385 "OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl" 36U SMILES CACTVS 3.385 "OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)cccc3Cl" 36U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)SC2=C(C[C@@H](CC2=O)c3c(cccc3Cl)Cl)O)Cl" 36U SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(cccc3Cl)Cl)O)Cl" # 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 36U "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one" 36U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-5-[2,6-bis(chloranyl)phenyl]-2-(2-chlorophenyl)sulfanyl-3-oxidanyl-cyclohex-2-en-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36U "Create component" 2014-06-26 RCSB 36U "Initial release" 2014-07-16 RCSB #