data_U1X
# 
_chem_comp.id                                    U1X 
_chem_comp.name                                  N-phenylpyrrolidine-1-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N2 O" 
_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                        190.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U1X 
_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        7GP4 
_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 
U1X N1  N1  N 0 1 N N N N N N -14.268 -5.306 -20.296 1.955  0.085  0.105  N1  U1X 1  
U1X C4  C1  C 0 1 Y N N N N N -9.454  -3.635 -16.457 -4.339 0.154  0.028  C4  U1X 2  
U1X C5  C2  C 0 1 Y N N N N N -10.232 -2.594 -16.901 -3.851 -1.081 0.412  C5  U1X 3  
U1X C6  C3  C 0 1 Y N N N N N -11.220 -2.814 -17.844 -2.496 -1.342 0.344  C6  U1X 4  
U1X C7  C4  C 0 1 N N N N N N -15.448 -6.171 -20.366 3.026  1.055  0.375  C7  U1X 5  
U1X C8  C5  C 0 1 N N N N N N -16.038 -5.859 -21.728 4.367  0.298  0.272  C8  U1X 6  
U1X C10 C6  C 0 1 N N N N N N -14.211 -4.391 -21.436 2.563  -1.237 -0.128 C10 U1X 7  
U1X N   N2  N 0 1 N N N N N N -12.449 -4.310 -19.294 -0.251 -0.623 -0.180 N   U1X 8  
U1X C   C7  C 0 1 N N N N N N -13.358 -5.318 -19.285 0.636  0.358  0.081  C   U1X 9  
U1X O   O1  O 0 1 N N N N N N -13.372 -6.184 -18.426 0.245  1.490  0.295  O   U1X 10 
U1X C1  C8  C 0 1 Y N N N N N -11.431 -4.092 -18.344 -1.624 -0.361 -0.109 C1  U1X 11 
U1X C2  C9  C 0 1 Y N N N N N -10.640 -5.139 -17.894 -2.117 0.878  -0.494 C2  U1X 12 
U1X C3  C10 C 0 1 Y N N N N N -9.655  -4.903 -16.956 -3.473 1.131  -0.429 C3  U1X 13 
U1X C9  C11 C 0 1 N N N N N N -15.587 -4.495 -22.046 4.007  -0.929 -0.606 C9  U1X 14 
U1X H1  H1  H 0 1 N N N N N N -8.686  -3.460 -15.718 -5.399 0.356  0.081  H1  U1X 15 
U1X H2  H2  H 0 1 N N N N N N -10.072 -1.599 -16.512 -4.530 -1.843 0.765  H2  U1X 16 
U1X H3  H3  H 0 1 N N N N N N -11.827 -1.991 -18.191 -2.116 -2.307 0.644  H3  U1X 17 
U1X H4  H4  H 0 1 N N N N N N -16.161 -5.929 -19.564 2.996  1.857  -0.363 H4  U1X 18 
U1X H5  H5  H 0 1 N N N N N N -15.163 -7.231 -20.295 2.908  1.469  1.377  H5  U1X 19 
U1X H6  H6  H 0 1 N N N N N N -17.137 -5.902 -21.691 5.122  0.914  -0.217 H6  U1X 20 
U1X H7  H7  H 0 1 N N N N N N -15.668 -6.572 -22.480 4.709  -0.017 1.258  H7  U1X 21 
U1X H8  H8  H 0 1 N N N N N N -13.439 -4.706 -22.154 2.582  -1.815 0.796  H8  U1X 22 
U1X H9  H9  H 0 1 N N N N N N -14.006 -3.363 -21.104 2.014  -1.776 -0.900 H9  U1X 23 
U1X H10 H10 H 0 1 N N N N N N -12.507 -3.657 -20.049 0.063  -1.510 -0.416 H10 U1X 24 
U1X H11 H11 H 0 1 N N N N N N -10.795 -6.137 -18.277 -1.441 1.643  -0.848 H11 U1X 25 
U1X H12 H12 H 0 1 N N N N N N -9.037  -5.719 -16.611 -3.857 2.095  -0.728 H12 U1X 26 
U1X H13 H13 H 0 1 N N N N N N -15.540 -4.347 -23.135 4.024  -0.670 -1.665 H13 U1X 27 
U1X H14 H14 H 0 1 N N N N N N -16.264 -3.750 -21.603 4.672  -1.767 -0.399 H14 U1X 28 
# 
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 
U1X C9  C8  SING N N 1  
U1X C9  C10 SING N N 2  
U1X C8  C7  SING N N 3  
U1X C10 N1  SING N N 4  
U1X C7  N1  SING N N 5  
U1X N1  C   SING N N 6  
U1X N   C   SING N N 7  
U1X N   C1  SING N N 8  
U1X C   O   DOUB N N 9  
U1X C1  C2  DOUB Y N 10 
U1X C1  C6  SING Y N 11 
U1X C2  C3  SING Y N 12 
U1X C6  C5  DOUB Y N 13 
U1X C3  C4  DOUB Y N 14 
U1X C5  C4  SING Y N 15 
U1X C4  H1  SING N N 16 
U1X C5  H2  SING N N 17 
U1X C6  H3  SING N N 18 
U1X C7  H4  SING N N 19 
U1X C7  H5  SING N N 20 
U1X C8  H6  SING N N 21 
U1X C8  H7  SING N N 22 
U1X C10 H8  SING N N 23 
U1X C10 H9  SING N N 24 
U1X N   H10 SING N N 25 
U1X C2  H11 SING N N 26 
U1X C3  H12 SING N N 27 
U1X C9  H13 SING N N 28 
U1X C9  H14 SING N N 29 
# 
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 
U1X SMILES           ACDLabs              12.01 "O=C(Nc1ccccc1)N1CCCC1"                                                                    
U1X InChI            InChI                1.06  "InChI=1S/C11H14N2O/c14-11(13-8-4-5-9-13)12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,14)" 
U1X InChIKey         InChI                1.06  NTBKXPQLQPBJJL-UHFFFAOYSA-N                                                                
U1X SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1ccccc1)N2CCCC2"                                                                    
U1X SMILES           CACTVS               3.385 "O=C(Nc1ccccc1)N2CCCC2"                                                                    
U1X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)N2CCCC2"                                                                  
U1X SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=O)N2CCCC2"                                                                  
# 
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 
U1X "SYSTEMATIC NAME" ACDLabs              12.01 N-phenylpyrrolidine-1-carboxamide      
U1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-phenylpyrrolidine-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U1X "Create component" 2023-08-29 RCSB 
U1X "Initial release"  2023-11-29 RCSB 
# 
