data_UA0
# 
_chem_comp.id                                    UA0 
_chem_comp.name                                  "~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-31 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        238.713 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UA0 
_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        8QEI 
_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.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 
UA0 C4  C1  C  0 1 N N N N N N -6.747 -5.658 -10.993 -4.976 0.441  1.425  C4  UA0 1  
UA0 C5  C2  C  0 1 N N N N N N -7.280 -4.261 -10.686 -5.755 -0.319 0.327  C5  UA0 2  
UA0 C6  C3  C  0 1 N N N N N N -6.739 -3.530 -11.917 -4.716 -0.614 -0.772 C6  UA0 3  
UA0 C7  C4  C  0 1 Y N N N N N -4.249 -1.644 -15.630 1.364  0.000  -0.526 C7  UA0 4  
UA0 C8  C5  C  0 1 Y N N N N N -3.048 -1.121 -16.098 1.433  1.387  -0.567 C8  UA0 5  
UA0 C10 C6  C  0 1 Y N N N N N -4.248 0.613  -17.265 3.728  1.290  0.109  C10 UA0 6  
UA0 O   O1  O  0 1 N N N N N N -6.493 -2.767 -14.645 -1.044 1.013  -0.019 O   UA0 7  
UA0 C   C7  C  0 1 N N N N N N -5.382 -3.227 -14.399 -1.014 -0.092 -0.518 C   UA0 8  
UA0 C2  C8  C  0 1 N N N N N N -5.227 -4.469 -13.515 -2.297 -0.840 -0.770 C2  UA0 9  
UA0 N   N1  N  0 1 N N N N N N -5.389 -4.087 -12.105 -3.435 -0.023 -0.327 N   UA0 10 
UA0 C3  C9  C  0 1 N N N N N N -5.290 -5.284 -11.249 -3.507 0.030  1.155  C3  UA0 11 
UA0 N2  N2  N  0 1 N N N N N N -4.238 -2.725 -14.859 0.168  -0.651 -0.848 N2  UA0 12 
UA0 C9  C10 C  0 1 Y N N N N N -3.045 0.002  -16.918 2.615  2.027  -0.249 C9  UA0 13 
UA0 C11 C11 C  0 1 Y N N N N N -5.451 0.089  -16.798 3.664  -0.092 0.145  C11 UA0 14 
UA0 CL  CL1 CL 0 0 N N N N N N -6.777 0.747  -17.192 5.065  -1.014 0.595  CL  UA0 15 
UA0 C12 C12 C  0 1 Y N N N N N -5.450 -1.037 -15.984 2.485  -0.738 -0.172 C12 UA0 16 
UA0 H71 H1  H  0 1 N N N N N N -7.225 -6.100 -11.880 -5.102 1.518  1.312  H71 UA0 17 
UA0 H72 H2  H  0 1 N N N N N N -6.857 -6.342 -10.138 -5.294 0.119  2.416  H72 UA0 18 
UA0 H82 H3  H  0 1 N N N N N N -6.866 -3.857 -9.750  -6.159 -1.250 0.725  H82 UA0 19 
UA0 H81 H4  H  0 1 N N N N N N -8.379 -4.238 -10.641 -6.558 0.303  -0.067 H81 UA0 20 
UA0 H92 H5  H  0 1 N N N N N N -6.692 -2.446 -11.737 -4.605 -1.691 -0.898 H92 UA0 21 
UA0 H91 H6  H  0 1 N N N N N N -7.369 -3.729 -12.797 -5.031 -0.160 -1.712 H91 UA0 22 
UA0 H4  H7  H  0 1 N N N N N N -2.114 -1.589 -15.823 0.564  1.964  -0.847 H4  UA0 23 
UA0 H2  H8  H  0 1 N N N N N N -4.248 1.491  -17.894 4.651  1.794  0.357  H2  UA0 24 
UA0 H51 H9  H  0 1 N N N N N N -5.994 -5.210 -13.785 -2.393 -1.049 -1.836 H51 UA0 25 
UA0 H52 H10 H  0 1 N N N N N N -4.228 -4.904 -13.665 -2.286 -1.778 -0.215 H52 UA0 26 
UA0 H61 H12 H  0 1 N N N N N N -4.761 -6.096 -11.768 -2.819 0.780  1.547  H61 UA0 27 
UA0 H62 H13 H  0 1 N N N N N N -4.772 -5.052 -10.307 -3.296 -0.948 1.586  H62 UA0 28 
UA0 H11 H14 H  0 1 N N N N N N -3.370 -3.162 -14.624 0.189  -1.505 -1.308 H11 UA0 29 
UA0 H3  H15 H  0 1 N N N N N N -2.111 0.400  -17.286 2.669  3.106  -0.280 H3  UA0 30 
UA0 H1  H16 H  0 1 N N N N N N -6.384 -1.442 -15.625 2.435  -1.817 -0.144 H1  UA0 31 
# 
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 
UA0 C10 C9  DOUB Y N 1  
UA0 C10 C11 SING Y N 2  
UA0 CL  C11 SING N N 3  
UA0 C9  C8  SING Y N 4  
UA0 C11 C12 DOUB Y N 5  
UA0 C8  C7  DOUB Y N 6  
UA0 C12 C7  SING Y N 7  
UA0 C7  N2  SING N N 8  
UA0 N2  C   SING N N 9  
UA0 O   C   DOUB N N 10 
UA0 C   C2  SING N N 11 
UA0 C2  N   SING N N 12 
UA0 N   C6  SING N N 13 
UA0 N   C3  SING N N 14 
UA0 C6  C5  SING N N 15 
UA0 C3  C4  SING N N 16 
UA0 C4  C5  SING N N 17 
UA0 C4  H71 SING N N 18 
UA0 C4  H72 SING N N 19 
UA0 C5  H82 SING N N 20 
UA0 C5  H81 SING N N 21 
UA0 C6  H92 SING N N 22 
UA0 C6  H91 SING N N 23 
UA0 C8  H4  SING N N 24 
UA0 C10 H2  SING N N 25 
UA0 C2  H51 SING N N 26 
UA0 C2  H52 SING N N 27 
UA0 C3  H61 SING N N 28 
UA0 C3  H62 SING N N 29 
UA0 N2  H11 SING N N 30 
UA0 C9  H3  SING N N 31 
UA0 C12 H1  SING N N 32 
# 
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 
UA0 InChI            InChI                1.06  "InChI=1S/C12H15ClN2O/c13-10-4-3-5-11(8-10)14-12(16)9-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2,(H,14,16)" 
UA0 InChIKey         InChI                1.06  LYOGVEMYZLFKJY-UHFFFAOYSA-N                                                                        
UA0 SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(NC(=O)CN2CCCC2)c1"                                                                       
UA0 SMILES           CACTVS               3.385 "Clc1cccc(NC(=O)CN2CCCC2)c1"                                                                       
UA0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)NC(=O)CN2CCCC2"                                                                     
UA0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)NC(=O)CN2CCCC2"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UA0 
_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        "~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UA0 "Create component" 2023-08-31 PDBE 
UA0 "Initial release"  2024-09-11 RCSB 
# 
