data_GZY # _chem_comp.id GZY _chem_comp.name "1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-03-22 _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 219.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZY _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 5QH9 _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 GZY C4 C1 C 0 1 N N N 34.098 -42.732 75.295 1.431 2.235 0.199 C4 GZY 1 GZY C5 C2 C 0 1 N N S 35.141 -43.288 76.262 1.056 0.807 0.647 C5 GZY 2 GZY C6 C3 C 0 1 Y N N 36.075 -44.152 75.463 -0.258 0.405 0.030 C6 GZY 3 GZY C7 C4 C 0 1 Y N N 35.695 -45.456 75.112 -0.300 -0.038 -1.279 C7 GZY 4 GZY C8 C5 C 0 1 Y N N 36.527 -46.279 74.348 -1.504 -0.407 -1.849 C8 GZY 5 GZY C10 C6 C 0 1 Y N N 38.161 -44.553 74.259 -2.630 0.102 0.206 C10 GZY 6 GZY O O1 O 0 1 N N N 37.103 -43.242 78.241 1.294 -1.974 1.011 O GZY 7 GZY C1 C7 C 0 1 N N N 36.492 -42.078 77.953 2.177 -1.421 0.391 C1 GZY 8 GZY C C8 C 0 1 N N N 36.841 -40.970 78.676 3.335 -2.222 -0.147 C GZY 9 GZY N N1 N 0 1 N N N 35.739 -42.061 76.855 2.123 -0.091 0.182 N GZY 10 GZY C3 C9 C 0 1 N N N 34.693 -41.424 74.826 2.967 2.145 -0.002 C3 GZY 11 GZY C2 C10 C 0 1 N N N 35.470 -40.890 76.028 3.124 0.705 -0.553 C2 GZY 12 GZY C12 C11 C 0 1 Y N N 37.325 -43.705 75.024 -1.420 0.473 0.775 C12 GZY 13 GZY O1 O2 O 0 1 N N N 39.385 -44.121 73.853 -3.774 0.169 0.936 O1 GZY 14 GZY C11 C12 C 0 1 N N N 40.218 -43.515 74.823 -4.983 -0.229 0.285 C11 GZY 15 GZY C9 C13 C 0 1 Y N N 37.772 -45.844 73.921 -2.670 -0.335 -1.110 C9 GZY 16 GZY H1 H1 H 0 1 N N N 33.140 -42.564 75.808 0.933 2.489 -0.737 H1 GZY 17 GZY H2 H2 H 0 1 N N N 33.945 -43.418 74.448 1.183 2.961 0.975 H2 GZY 18 GZY H3 H3 H 0 1 N N N 34.645 -43.886 77.041 0.985 0.766 1.734 H3 GZY 19 GZY H4 H4 H 0 1 N N N 34.737 -45.833 75.440 0.610 -0.095 -1.858 H4 GZY 20 GZY H5 H5 H 0 1 N N N 36.194 -47.272 74.085 -1.534 -0.752 -2.872 H5 GZY 21 GZY H6 H6 H 0 1 N N N 37.610 -41.241 79.415 3.206 -3.271 0.119 H6 GZY 22 GZY H7 H7 H 0 1 N N N 37.239 -40.200 77.998 3.372 -2.124 -1.232 H7 GZY 23 GZY H8 H8 H 0 1 N N N 35.955 -40.578 79.196 4.265 -1.850 0.284 H8 GZY 24 GZY H9 H9 H 0 1 N N N 35.367 -41.590 73.973 3.310 2.880 -0.730 H9 GZY 25 GZY H10 H10 H 0 1 N N N 33.899 -40.720 74.535 3.493 2.260 0.945 H10 GZY 26 GZY H11 H11 H 0 1 N N N 36.411 -40.422 75.703 4.127 0.330 -0.353 H11 GZY 27 GZY H12 H12 H 0 1 N N N 34.867 -40.155 76.582 2.915 0.683 -1.622 H12 GZY 28 GZY H13 H13 H 0 1 N N N 37.655 -42.706 75.270 -1.386 0.813 1.799 H13 GZY 29 GZY H14 H14 H 0 1 N N N 41.169 -43.217 74.356 -5.153 0.406 -0.585 H14 GZY 30 GZY H15 H15 H 0 1 N N N 39.717 -42.626 75.233 -4.899 -1.268 -0.034 H15 GZY 31 GZY H16 H16 H 0 1 N N N 40.416 -44.231 75.634 -5.818 -0.128 0.978 H16 GZY 32 GZY H17 H17 H 0 1 N N N 38.419 -46.488 73.344 -3.610 -0.624 -1.556 H17 GZY 33 # # 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 GZY O1 C10 SING N N 1 GZY O1 C11 SING N N 2 GZY C9 C10 DOUB Y N 3 GZY C9 C8 SING Y N 4 GZY C10 C12 SING Y N 5 GZY C8 C7 DOUB Y N 6 GZY C3 C4 SING N N 7 GZY C3 C2 SING N N 8 GZY C12 C6 DOUB Y N 9 GZY C7 C6 SING Y N 10 GZY C4 C5 SING N N 11 GZY C6 C5 SING N N 12 GZY C2 N SING N N 13 GZY C5 N SING N N 14 GZY N C1 SING N N 15 GZY C1 O DOUB N N 16 GZY C1 C SING N N 17 GZY C4 H1 SING N N 18 GZY C4 H2 SING N N 19 GZY C5 H3 SING N N 20 GZY C7 H4 SING N N 21 GZY C8 H5 SING N N 22 GZY C H6 SING N N 23 GZY C H7 SING N N 24 GZY C H8 SING N N 25 GZY C3 H9 SING N N 26 GZY C3 H10 SING N N 27 GZY C2 H11 SING N N 28 GZY C2 H12 SING N N 29 GZY C12 H13 SING N N 30 GZY C11 H14 SING N N 31 GZY C11 H15 SING N N 32 GZY C11 H16 SING N N 33 GZY C9 H17 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 GZY SMILES ACDLabs 12.01 "C1C(N(C(=O)C)CC1)c2cccc(c2)OC" GZY InChI InChI 1.03 "InChI=1S/C13H17NO2/c1-10(15)14-8-4-7-13(14)11-5-3-6-12(9-11)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3/t13-/m0/s1" GZY InChIKey InChI 1.03 BTTYWNVACUVDJT-ZDUSSCGKSA-N GZY SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[C@@H]2CCCN2C(C)=O" GZY SMILES CACTVS 3.385 "COc1cccc(c1)[CH]2CCCN2C(C)=O" GZY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCC[C@H]1c2cccc(c2)OC" GZY SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCCC1c2cccc(c2)OC" # # 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 GZY "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one" GZY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(2~{S})-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZY "Create component" 2018-06-08 RCSB GZY "Initial release" 2019-03-27 RCSB ##