data_S45 # _chem_comp.id S45 _chem_comp.name "(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-12 _chem_comp.pdbx_modified_date 2011-06-04 _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 263.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S45 _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 3HCM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 S45 CL1 CL1 CL 0 0 N N N -5.498 4.817 29.104 -6.177 -0.458 -0.012 CL1 S45 1 S45 C7 C7 C 0 1 Y N N -4.650 6.283 29.706 -4.461 -0.201 -0.006 C7 S45 2 S45 C10 C10 C 0 1 Y N N -5.358 7.279 30.388 -3.957 1.089 -0.000 C10 S45 3 S45 C6 C6 C 0 1 Y N N -4.697 8.424 30.842 -2.593 1.299 0.005 C6 S45 4 S45 C4 C4 C 0 1 Y N N -3.332 8.596 30.621 -1.723 0.211 0.005 C4 S45 5 S45 C5 C5 C 0 1 Y N N -2.621 7.611 29.940 -2.235 -1.085 -0.001 C5 S45 6 S45 C9 C9 C 0 1 Y N N -3.278 6.457 29.492 -3.600 -1.285 -0.001 C9 S45 7 S45 C1 C1 C 0 1 Y N N -2.660 9.847 31.104 -0.255 0.431 0.010 C1 S45 8 S45 N1 N1 N 0 1 Y N N -3.152 11.090 30.826 0.700 -0.526 0.010 N1 S45 9 S45 C2 C2 C 0 1 Y N N -2.361 12.030 31.367 1.842 0.117 0.016 C2 S45 10 S45 O1 O1 O 0 1 Y N N -1.342 11.391 32.009 1.558 1.423 0.018 O1 S45 11 S45 N2 N2 N 0 1 Y N N -1.522 9.969 31.851 0.356 1.587 0.009 N2 S45 12 S45 C3 C3 C 0 1 N N R -2.432 13.517 31.376 3.216 -0.501 0.019 C3 S45 13 S45 C11 C11 C 0 1 N N N -3.521 13.957 30.378 3.974 -0.055 1.272 C11 S45 14 S45 C13 C13 C 0 1 N N N -3.055 14.031 28.911 5.390 -0.638 1.238 C13 S45 15 S45 C12 C12 C 0 1 N N N -1.823 14.934 28.767 6.094 -0.178 -0.041 C12 S45 16 S45 N3 N3 N 0 1 N N N -1.235 15.234 30.071 5.331 -0.630 -1.211 N3 S45 17 S45 C8 C8 C 0 1 N N N -1.081 14.168 31.055 3.984 -0.045 -1.224 C8 S45 18 S45 H10 H10 H 0 1 N N N -6.417 7.163 30.564 -4.632 1.932 -0.000 H10 S45 19 S45 H6 H6 H 0 1 N N N -5.251 9.185 31.371 -2.201 2.305 0.009 H6 S45 20 S45 H5 H5 H 0 1 N N N -1.564 7.736 29.757 -1.564 -1.932 -0.001 H5 S45 21 S45 H9 H9 H 0 1 N N N -2.718 5.692 28.975 -3.998 -2.289 -0.001 H9 S45 22 S45 H3 H3 H 0 1 N N N -2.693 13.856 32.389 3.127 -1.587 0.014 H3 S45 23 S45 H11 H11 H 0 1 N N N -4.342 13.227 30.433 4.029 1.033 1.297 H11 S45 24 S45 H11A H11A H 0 0 N N N -3.818 14.976 30.666 3.454 -0.415 2.160 H11A S45 25 S45 H13 H13 H 0 1 N N N -2.797 13.018 28.567 5.948 -0.289 2.106 H13 S45 26 S45 H13A H13A H 0 0 N N N -3.871 14.453 28.306 5.336 -1.726 1.252 H13A S45 27 S45 H12 H12 H 0 1 N N N -1.074 14.419 28.148 6.160 0.910 -0.048 H12 S45 28 S45 H12A H12A H 0 0 N N N -2.134 15.879 28.298 7.097 -0.603 -0.076 H12A S45 29 S45 HN3 HN3 H 0 1 N N N -0.315 15.581 29.889 5.824 -0.422 -2.067 HN3 S45 30 S45 H8 H8 H 0 1 N N N -0.660 14.592 31.979 3.454 -0.373 -2.119 H8 S45 31 S45 H8A H8A H 0 1 N N N -0.411 13.401 30.640 4.060 1.042 -1.226 H8A S45 32 # 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 S45 CL1 C7 SING N N 1 S45 C7 C10 DOUB Y N 2 S45 C7 C9 SING Y N 3 S45 C10 C6 SING Y N 4 S45 C6 C4 DOUB Y N 5 S45 C4 C5 SING Y N 6 S45 C4 C1 SING Y N 7 S45 C5 C9 DOUB Y N 8 S45 C1 N1 SING Y N 9 S45 C1 N2 DOUB Y N 10 S45 N1 C2 DOUB Y N 11 S45 C2 O1 SING Y N 12 S45 C2 C3 SING N N 13 S45 O1 N2 SING Y N 14 S45 C3 C11 SING N N 15 S45 C3 C8 SING N N 16 S45 C11 C13 SING N N 17 S45 C13 C12 SING N N 18 S45 C12 N3 SING N N 19 S45 N3 C8 SING N N 20 S45 C10 H10 SING N N 21 S45 C6 H6 SING N N 22 S45 C5 H5 SING N N 23 S45 C9 H9 SING N N 24 S45 C3 H3 SING N N 25 S45 C11 H11 SING N N 26 S45 C11 H11A SING N N 27 S45 C13 H13 SING N N 28 S45 C13 H13A SING N N 29 S45 C12 H12 SING N N 30 S45 C12 H12A SING N N 31 S45 N3 HN3 SING N N 32 S45 C8 H8 SING N N 33 S45 C8 H8A SING N N 34 # 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 S45 SMILES ACDLabs 10.04 "Clc3ccc(c1nc(on1)C2CCCNC2)cc3" S45 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(cc1)c2noc(n2)[C@@H]3CCCNC3" S45 SMILES CACTVS 3.341 "Clc1ccc(cc1)c2noc(n2)[CH]3CCCNC3" S45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl" S45 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2nc(on2)C3CCCNC3)Cl" S45 InChI InChI 1.03 "InChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/t10-/m1/s1" S45 InChIKey InChI 1.03 ROGHUOMPUVCGAA-SNVBAGLBSA-N # 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 S45 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine" S45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S45 "Create component" 2009-05-12 PDBJ S45 "Modify aromatic_flag" 2011-06-04 RCSB S45 "Modify descriptor" 2011-06-04 RCSB #