data_M2E # _chem_comp.id M2E _chem_comp.name "(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2020-01-17 _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 239.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2E _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 6SZG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M2E C10 C1 C 0 1 Y N N -13.927 -13.756 -17.317 -0.557 -0.923 0.122 C10 M2E 1 M2E C11 C2 C 0 1 Y N N -13.174 -14.495 -18.226 -1.013 -0.039 1.101 C11 M2E 2 M2E O01 O1 O 0 1 N N N -17.070 -15.109 -12.237 2.442 2.936 -0.181 O01 M2E 3 M2E C02 C3 C 0 1 N N S -15.905 -14.691 -12.942 2.522 1.532 -0.439 C02 M2E 4 M2E C03 C4 C 0 1 N N N -14.656 -15.373 -12.416 3.977 1.074 -0.321 C03 M2E 5 M2E C04 C5 C 0 1 N N N -13.461 -15.116 -13.332 4.069 -0.423 -0.629 C04 M2E 6 M2E C05 C6 C 0 1 N N N -13.785 -14.043 -14.357 3.232 -1.202 0.391 C05 M2E 7 M2E N06 N1 N 0 1 N N N -14.949 -14.432 -15.187 1.863 -0.668 0.387 N06 M2E 8 M2E C07 C7 C 0 1 N N N -16.084 -14.960 -14.421 1.668 0.775 0.583 C07 M2E 9 M2E C08 C8 C 0 1 N N N -15.029 -14.393 -16.533 0.808 -1.485 0.207 C08 M2E 10 M2E O09 O2 O 0 1 N N N -16.029 -14.756 -17.130 0.977 -2.685 0.114 O09 M2E 11 M2E C12 C9 C 0 1 Y N N -12.181 -13.888 -18.981 -2.289 0.478 1.019 C12 M2E 12 M2E C13 C10 C 0 1 Y N N -11.953 -12.536 -18.825 -3.117 0.122 -0.032 C13 M2E 13 M2E CL1 CL1 CL 0 0 N N N -10.719 -11.761 -19.773 -4.722 0.777 -0.129 CL1 M2E 14 M2E C15 C11 C 0 1 Y N N -12.694 -11.777 -17.945 -2.670 -0.755 -1.007 C15 M2E 15 M2E C16 C12 C 0 1 Y N N -13.690 -12.386 -17.203 -1.396 -1.278 -0.936 C16 M2E 16 M2E H1 H1 H 0 1 N N N -13.365 -15.551 -18.344 -0.368 0.239 1.922 H1 M2E 17 M2E H2 H2 H 0 1 N N N -16.957 -14.940 -11.309 1.546 3.296 -0.239 H2 M2E 18 M2E H3 H3 H 0 1 N N N -15.777 -13.607 -12.810 2.156 1.326 -1.444 H3 M2E 19 M2E H4 H4 H 0 1 N N N -14.836 -16.456 -12.357 4.591 1.628 -1.030 H4 M2E 20 M2E H5 H5 H 0 1 N N N -14.430 -14.983 -11.413 4.335 1.258 0.692 H5 M2E 21 M2E H6 H6 H 0 1 N N N -13.202 -16.048 -13.856 3.688 -0.612 -1.632 H6 M2E 22 M2E H7 H7 H 0 1 N N N -12.605 -14.787 -12.724 5.109 -0.744 -0.568 H7 M2E 23 M2E H8 H8 H 0 1 N N N -12.912 -13.894 -15.010 3.213 -2.257 0.118 H8 M2E 24 M2E H9 H9 H 0 1 N N N -14.015 -13.104 -13.833 3.668 -1.089 1.384 H9 M2E 25 M2E H10 H10 H 0 1 N N N -17.009 -14.475 -14.766 1.974 1.052 1.592 H10 M2E 26 M2E H11 H11 H 0 1 N N N -16.156 -16.045 -14.584 0.617 1.025 0.437 H11 M2E 27 M2E H12 H12 H 0 1 N N N -11.595 -14.465 -19.681 -2.643 1.161 1.777 H12 M2E 28 M2E H13 H13 H 0 1 N N N -12.500 -10.720 -17.836 -3.320 -1.029 -1.824 H13 M2E 29 M2E H14 H14 H 0 1 N N N -14.291 -11.794 -16.528 -1.050 -1.965 -1.694 H14 M2E 30 # # 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 M2E CL1 C13 SING N N 1 M2E C12 C13 DOUB Y N 2 M2E C12 C11 SING Y N 3 M2E C13 C15 SING Y N 4 M2E C11 C10 DOUB Y N 5 M2E C15 C16 DOUB Y N 6 M2E C10 C16 SING Y N 7 M2E C10 C08 SING N N 8 M2E O09 C08 DOUB N N 9 M2E C08 N06 SING N N 10 M2E N06 C07 SING N N 11 M2E N06 C05 SING N N 12 M2E C07 C02 SING N N 13 M2E C05 C04 SING N N 14 M2E C04 C03 SING N N 15 M2E C02 C03 SING N N 16 M2E C02 O01 SING N N 17 M2E C11 H1 SING N N 18 M2E O01 H2 SING N N 19 M2E C02 H3 SING N N 20 M2E C03 H4 SING N N 21 M2E C03 H5 SING N N 22 M2E C04 H6 SING N N 23 M2E C04 H7 SING N N 24 M2E C05 H8 SING N N 25 M2E C05 H9 SING N N 26 M2E C07 H10 SING N N 27 M2E C07 H11 SING N N 28 M2E C12 H12 SING N N 29 M2E C15 H13 SING N N 30 M2E C16 H14 SING N N 31 # # 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 M2E InChI InChI 1.03 "InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)12(16)14-7-1-2-11(15)8-14/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1" M2E InChIKey InChI 1.03 ADLNHOSFBJIEBO-NSHDSACASA-N M2E SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CCCN(C1)C(=O)c2ccc(Cl)cc2" M2E SMILES CACTVS 3.385 "O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2" M2E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)N2CCC[C@@H](C2)O)Cl" M2E SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)N2CCCC(C2)O)Cl" # _pdbx_chem_comp_identifier.comp_id M2E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M2E "Create component" 2019-10-02 PDBE M2E "Initial release" 2020-01-22 RCSB ##