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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 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 N N N 35.141 -43.288 76.262 1.056  0.807  0.647  C5  GZY 2  
GZY C6  C3  C 0 1 Y N N N 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 N 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 N 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 N 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 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 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 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 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 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 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 N 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 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 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 N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
GZY "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            GZY 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
