data_U1I
# 
_chem_comp.id                                    U1I 
_chem_comp.name                                  "methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate" 
_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                     2023-08-29 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                     U1I 
_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        7GPR 
_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.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 
U1I C4  C1  C 0 1 Y N N N N N 13.635 -4.437  -25.946 -2.519 1.159  -0.293 C4  U1I 1  
U1I C5  C2  C 0 1 Y N N N N N 13.453 -5.776  -26.243 -1.145 1.007  -0.292 C5  U1I 2  
U1I C6  C3  C 0 1 Y N N N N N 12.358 -6.202  -26.990 -0.587 -0.235 -0.049 C6  U1I 3  
U1I C7  C4  C 0 1 N N R N N N 12.167 -7.697  -27.283 0.910  -0.401 -0.048 C7  U1I 4  
U1I C8  C5  C 0 1 N N N N N N 12.300 -8.499  -25.972 1.585  0.940  -0.184 C8  U1I 5  
U1I C10 C6  C 0 1 N N N N N N 10.790 -8.039  -27.913 1.370  -1.102 1.243  C10 U1I 6  
U1I N   N1  N 0 1 N N N N N N 10.979 -8.575  -29.259 2.000  -2.379 0.843  N   U1I 7  
U1I C   C7  C 0 1 N N N N N N 12.904 -2.024  -26.003 -4.833 0.239  -0.038 C   U1I 8  
U1I O   O1  O 0 1 N N N N N N 11.488 -8.032  -25.026 1.365  1.897  0.731  O   U1I 9  
U1I C1  C8  C 0 1 Y N N N N N 12.736 -3.475  -26.382 -3.335 0.072  -0.043 C1  U1I 10 
U1I C11 C9  C 0 1 N N N N N N 12.319 -9.157  -29.247 2.480  -2.176 -0.548 C11 U1I 11 
U1I C12 C10 C 0 1 N N N N N N 13.152 -8.226  -28.363 1.346  -1.339 -1.197 C12 U1I 12 
U1I C2  C11 C 0 1 Y N N N N N 11.654 -3.895  -27.143 -2.778 -1.169 0.201  C2  U1I 13 
U1I C3  C12 C 0 1 Y N N N N N 11.466 -5.232  -27.445 -1.404 -1.323 0.196  C3  U1I 14 
U1I C9  C13 C 0 1 N N N N N N 11.168 -8.940  -23.942 2.048  3.164  0.537  C9  U1I 15 
U1I O1  O2  O 0 1 N N N N N N 13.032 -9.435  -25.816 2.323  1.153  -1.116 O1  U1I 16 
U1I H1  H1  H 0 1 N N N N N N 14.493 -4.135  -25.364 -2.954 2.129  -0.484 H1  U1I 17 
U1I H2  H2  H 0 1 N N N N N N 14.171 -6.502  -25.890 -0.507 1.857  -0.483 H2  U1I 18 
U1I H3  H3  H 0 1 N N N N N N 10.177 -7.127  -27.966 2.095  -0.479 1.766  H3  U1I 19 
U1I H4  H4  H 0 1 N N N N N N 10.280 -8.789  -27.290 0.512  -1.294 1.887  H4  U1I 20 
U1I H5  H5  H 0 1 N N N N N N 10.918 -7.845  -29.940 1.337  -3.139 0.889  H5  U1I 21 
U1I H7  H7  H 0 1 N N N N N N 12.383 -1.830  -25.054 -5.221 0.069  -1.042 H7  U1I 22 
U1I H8  H8  H 0 1 N N N N N N 13.974 -1.797  -25.887 -5.276 -0.481 0.650  H8  U1I 23 
U1I H9  H9  H 0 1 N N N N N N 12.477 -1.387  -26.792 -5.084 1.250  0.283  H9  U1I 24 
U1I H10 H10 H 0 1 N N N N N N 12.295 -10.172 -28.824 3.417  -1.620 -0.554 H10 U1I 25 
U1I H11 H11 H 0 1 N N N N N N 12.733 -9.194  -30.266 2.594  -3.132 -1.060 H11 U1I 26 
U1I H12 H12 H 0 1 N N N N N N 13.979 -8.779  -27.893 0.520  -1.981 -1.504 H12 U1I 27 
U1I H13 H13 H 0 1 N N N N N N 13.558 -7.393  -28.956 1.725  -0.766 -2.043 H13 U1I 28 
U1I H14 H14 H 0 1 N N N N N N 10.946 -3.165  -27.506 -3.415 -2.019 0.395  H14 U1I 29 
U1I H15 H15 H 0 1 N N N N N N 10.616 -5.528  -28.042 -0.968 -2.293 0.387  H15 U1I 30 
U1I H16 H16 H 0 1 N N N N N N 10.494 -8.440  -23.231 3.125  3.000  0.538  H16 U1I 31 
U1I H17 H17 H 0 1 N N N N N N 10.674 -9.835  -24.347 1.747  3.596  -0.417 H17 U1I 32 
U1I H18 H18 H 0 1 N N N N N N 12.093 -9.235  -23.425 1.783  3.846  1.344  H18 U1I 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 
U1I N   C11 SING N N 1  
U1I N   C10 SING N N 2  
U1I C11 C12 SING N N 3  
U1I C12 C7  SING N N 4  
U1I C10 C7  SING N N 5  
U1I C3  C2  DOUB Y N 6  
U1I C3  C6  SING Y N 7  
U1I C7  C6  SING N N 8  
U1I C7  C8  SING N N 9  
U1I C2  C1  SING Y N 10 
U1I C6  C5  DOUB Y N 11 
U1I C1  C   SING N N 12 
U1I C1  C4  DOUB Y N 13 
U1I C5  C4  SING Y N 14 
U1I C8  O1  DOUB N N 15 
U1I C8  O   SING N N 16 
U1I O   C9  SING N N 17 
U1I C4  H1  SING N N 18 
U1I C5  H2  SING N N 19 
U1I C10 H3  SING N N 20 
U1I C10 H4  SING N N 21 
U1I N   H5  SING N N 22 
U1I C   H7  SING N N 23 
U1I C   H8  SING N N 24 
U1I C   H9  SING N N 25 
U1I C11 H10 SING N N 26 
U1I C11 H11 SING N N 27 
U1I C12 H12 SING N N 28 
U1I C12 H13 SING N N 29 
U1I C2  H14 SING N N 30 
U1I C3  H15 SING N N 31 
U1I C9  H16 SING N N 32 
U1I C9  H17 SING N N 33 
U1I C9  H18 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 
U1I SMILES           ACDLabs              12.01 "COC(=O)C1(CCNC1)c1ccc(C)cc1"                                                                      
U1I InChI            InChI                1.06  "InChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1" 
U1I InChIKey         InChI                1.06  DZYXVONDWNODKG-ZDUSSCGKSA-N                                                                        
U1I SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]1(CCNC1)c2ccc(C)cc2"                                                                   
U1I SMILES           CACTVS               3.385 "COC(=O)[C]1(CCNC1)c2ccc(C)cc2"                                                                    
U1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)[C@@]2(CCNC2)C(=O)OC"                                                                  
U1I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C2(CCNC2)C(=O)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 
U1I "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate"    
U1I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (3~{R})-3-(4-methylphenyl)pyrrolidine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U1I "Create component" 2023-08-29 RCSB 
U1I "Initial release"  2023-11-29 RCSB 
# 
