data_S4Y # _chem_comp.id S4Y _chem_comp.name "(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-04 _chem_comp.pdbx_modified_date 2020-04-17 _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 240.686 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S4Y _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 5RAB _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 S4Y C10 C1 C 0 1 Y N N -8.349 80.540 143.656 2.140 1.512 0.596 C10 S4Y 1 S4Y C15 C2 C 0 1 Y N N -9.052 82.912 143.661 1.133 -0.503 -0.216 C15 S4Y 2 S4Y C03 C3 C 0 1 N N N -12.526 78.372 145.917 -3.459 -0.476 0.263 C03 S4Y 3 S4Y C05 C4 C 0 1 N N S -12.096 79.880 145.777 -2.566 0.737 0.275 C05 S4Y 4 S4Y C06 C5 C 0 1 N N N -12.953 80.668 145.053 -2.188 1.152 -1.169 C06 S4Y 5 S4Y C07 C6 C 0 1 N N N -12.101 81.407 144.038 -0.858 1.913 -0.951 C07 S4Y 6 S4Y C08 C7 C 0 1 N N R -10.672 81.215 144.673 -0.354 1.409 0.415 C08 S4Y 7 S4Y C09 C8 C 0 1 Y N N -9.322 81.552 143.946 1.011 0.789 0.260 C09 S4Y 8 S4Y C11 C9 C 0 1 Y N N -7.163 80.901 143.062 3.392 0.946 0.449 C11 S4Y 9 S4Y C12 C10 C 0 1 Y N N -6.902 82.296 142.757 3.515 -0.345 -0.034 C12 S4Y 10 S4Y C14 C11 C 0 1 Y N N -7.829 83.268 143.060 2.385 -1.068 -0.370 C14 S4Y 11 S4Y N01 N1 N 0 1 N N N -14.903 78.914 146.183 -5.533 -1.478 -0.206 N01 S4Y 12 S4Y N02 N2 N 0 1 N N N -13.881 77.974 146.109 -4.723 -0.378 -0.195 N02 S4Y 13 S4Y O04 O1 O 0 1 N N N -11.667 77.515 145.876 -3.041 -1.541 0.665 O04 S4Y 14 S4Y O16 O2 O 0 1 N N N -10.698 79.953 144.975 -1.292 0.424 0.880 O16 S4Y 15 S4Y CL13 CL1 CL 0 0 N N N -5.351 82.776 142.018 5.088 -1.057 -0.219 CL13 S4Y 16 S4Y H101 H1 H 0 0 N N N -8.545 79.507 143.901 2.045 2.521 0.968 H101 S4Y 17 S4Y H151 H2 H 0 0 N N N -9.780 83.672 143.903 0.250 -1.067 -0.478 H151 S4Y 18 S4Y H051 H3 H 0 0 N N N -11.931 80.290 146.784 -3.047 1.562 0.801 H051 S4Y 19 S4Y H062 H4 H 0 0 N N N -13.701 80.045 144.540 -2.036 0.275 -1.799 H062 S4Y 20 S4Y H061 H5 H 0 0 N N N -13.463 81.384 145.715 -2.947 1.808 -1.597 H061 S4Y 21 S4Y H072 H6 H 0 0 N N N -12.168 80.948 143.040 -0.144 1.666 -1.737 H072 S4Y 22 S4Y H071 H7 H 0 0 N N N -12.377 82.470 143.972 -1.035 2.989 -0.922 H071 S4Y 23 S4Y H081 H8 H 0 0 N N N -10.672 81.811 145.598 -0.306 2.238 1.121 H081 S4Y 24 S4Y H111 H9 H 0 0 N N N -6.427 80.148 142.823 4.275 1.511 0.711 H111 S4Y 25 S4Y H141 H10 H 0 0 N N N -7.618 84.303 142.837 2.480 -2.077 -0.742 H141 S4Y 26 S4Y H012 H11 H 0 0 N N N -15.777 78.447 146.319 -6.445 -1.252 -0.574 H012 S4Y 27 S4Y H011 H12 H 0 0 N N N -14.733 79.532 146.951 -5.110 -2.233 -0.726 H011 S4Y 28 S4Y H021 H13 H 0 0 N N N -14.101 77.002 146.192 -5.057 0.474 -0.517 H021 S4Y 29 # # 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 S4Y N02 N01 SING N N 1 S4Y C03 N02 SING N N 2 S4Y O04 C03 DOUB N N 3 S4Y C05 C03 SING N N 4 S4Y C06 C05 SING N N 5 S4Y C07 C06 SING N N 6 S4Y C08 C07 SING N N 7 S4Y C10 C09 DOUB Y N 8 S4Y C11 C10 SING Y N 9 S4Y C12 C11 DOUB Y N 10 S4Y CL13 C12 SING N N 11 S4Y C14 C12 SING Y N 12 S4Y C15 C14 DOUB Y N 13 S4Y C09 C08 SING N N 14 S4Y O16 C08 SING N N 15 S4Y C05 O16 SING N N 16 S4Y C09 C15 SING Y N 17 S4Y C10 H101 SING N N 18 S4Y C15 H151 SING N N 19 S4Y C05 H051 SING N N 20 S4Y C06 H062 SING N N 21 S4Y C06 H061 SING N N 22 S4Y C07 H072 SING N N 23 S4Y C07 H071 SING N N 24 S4Y C08 H081 SING N N 25 S4Y C11 H111 SING N N 26 S4Y C14 H141 SING N N 27 S4Y N01 H012 SING N N 28 S4Y N01 H011 SING N N 29 S4Y N02 H021 SING N N 30 # # 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 S4Y SMILES ACDLabs 12.01 "c1c(ccc(c1)Cl)C2CCC(C(NN)=O)O2" S4Y InChI InChI 1.03 "InChI=1S/C11H13ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-4,9-10H,5-6,13H2,(H,14,15)" S4Y InChIKey InChI 1.03 ADMQSYHHBOTIMC-UHFFFAOYSA-N S4Y SMILES_CANONICAL CACTVS 3.385 "NNC(=O)[C@@H]1CC[C@@H](O1)c2ccc(Cl)cc2" S4Y SMILES CACTVS 3.385 "NNC(=O)[CH]1CC[CH](O1)c2ccc(Cl)cc2" S4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@H]2CC[C@H](O2)C(=O)NN)Cl" S4Y SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CCC(O2)C(=O)NN)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 S4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide" S4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},5~{R})-5-(4-chlorophenyl)oxolane-2-carbohydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S4Y "Create component" 2020-03-04 RCSB S4Y "Modify model coordinates code" 2020-03-06 RCSB S4Y "Other modification" 2020-03-25 RCSB S4Y "Initial release" 2020-04-22 RCSB ##