data_A1ANF
# 
_chem_comp.id                                    A1ANF 
_chem_comp.name                                  "1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        223.699 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANF 
_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        7H4W 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1ANF C4  C1  C  0 1 Y N N N N N 10.995 10.768 24.132 -1.546 1.845  -0.076 C4  A1ANF 1  
A1ANF C5  C2  C  0 1 Y N N N N N 11.764 11.923 24.292 -1.314 0.470  0.038  C5  A1ANF 2  
A1ANF C6  C3  C  0 1 N N N N N N 13.268 11.798 24.184 0.057  -0.037 0.198  C6  A1ANF 3  
A1ANF C7  C4  C  0 1 N N N N N N 14.153 13.008 23.891 1.217  0.925  0.240  C7  A1ANF 4  
A1ANF C8  C5  C  0 1 N N N N N N 16.243 12.237 24.964 3.599  1.087  0.689  C8  A1ANF 5  
A1ANF C10 C6  C  0 1 N N N N N N 16.121 13.592 26.981 4.347  -0.806 -0.676 C10 A1ANF 6  
A1ANF N   N1  N  0 1 N N N N N N 15.257 13.319 24.822 2.469  0.175  0.405  N   A1ANF 7  
A1ANF C   C7  C  0 1 Y N N N N N 11.099 13.101 24.622 -2.394 -0.420 -0.001 C   A1ANF 8  
A1ANF O   O1  O  0 1 N N N N N N 13.789 10.717 24.343 0.255  -1.230 0.296  O   A1ANF 9  
A1ANF C1  C8  C  0 1 Y N N N N N 9.723  13.149 24.759 -3.678 0.066  -0.151 C1  A1ANF 10 
A1ANF C11 C9  C  0 1 N N N N N N 14.824 13.580 26.201 2.830  -0.541 -0.845 C11 A1ANF 11 
A1ANF C2  C10 C  0 1 Y N N N N N 8.987  11.985 24.615 -3.897 1.426  -0.263 C2  A1ANF 12 
A1ANF C3  C11 C  0 1 Y N N N N N 9.621  10.802 24.315 -2.835 2.313  -0.220 C3  A1ANF 13 
A1ANF C9  C12 C  0 1 N N N N N N 16.986 12.576 26.256 4.847  0.479  0.022  C9  A1ANF 14 
A1ANF CL  CL1 CL 0 0 N N N N N N 11.989 14.522 24.984 -2.119 -2.128 0.139  CL  A1ANF 15 
A1ANF H3  H1  H  0 1 N N N N N N 11.476 9.839  23.863 -0.719 2.538  -0.047 H3  A1ANF 16 
A1ANF H5  H2  H  0 1 N N N N N N 14.601 12.850 22.899 1.252  1.491  -0.691 H5  A1ANF 17 
A1ANF H4  H3  H  0 1 N N N N N N 13.496 13.890 23.861 1.090  1.610  1.077  H4  A1ANF 18 
A1ANF H7  H4  H  0 1 N N N N N N 15.742 11.261 25.046 3.395  2.072  0.269  H7  A1ANF 19 
A1ANF H6  H5  H  0 1 N N N N N N 16.934 12.224 24.108 3.754  1.167  1.765  H6  A1ANF 20 
A1ANF H10 H6  H  0 1 N N N N N N 15.953 13.290 28.025 4.519  -1.679 -0.047 H10 A1ANF 21 
A1ANF H11 H7  H  0 1 N N N N N N 16.584 14.590 26.957 4.827  -0.932 -1.647 H11 A1ANF 22 
A1ANF H   H9  H  0 1 N N N N N N 9.228  14.084 24.976 -4.512 -0.619 -0.182 H   A1ANF 23 
A1ANF H13 H10 H  0 1 N N N N N N 14.156 12.784 26.561 2.644  0.088  -1.716 H13 A1ANF 24 
A1ANF H12 H11 H  0 1 N N N N N N 14.311 14.550 26.275 2.282  -1.480 -0.923 H12 A1ANF 25 
A1ANF H1  H12 H  0 1 N N N N N N 7.914  12.006 24.738 -4.904 1.800  -0.380 H1  A1ANF 26 
A1ANF H2  H13 H  0 1 N N N N N N 9.045  9.893  24.221 -3.015 3.374  -0.308 H2  A1ANF 27 
A1ANF H9  H14 H  0 1 N N N N N N 17.113 11.674 26.872 5.260  1.173  -0.711 H9  A1ANF 28 
A1ANF H8  H15 H  0 1 N N N N N N 17.972 13.007 26.028 5.596  0.234  0.775  H8  A1ANF 29 
# 
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 
A1ANF CL  C   SING N N 1  
A1ANF C   C1  SING Y N 2  
A1ANF C1  C2  DOUB Y N 3  
A1ANF C2  C3  SING Y N 4  
A1ANF C3  C4  DOUB Y N 5  
A1ANF C4  C5  SING Y N 6  
A1ANF C   C5  DOUB Y N 7  
A1ANF C5  C6  SING N N 8  
A1ANF C6  O   DOUB N N 9  
A1ANF C7  C6  SING N N 10 
A1ANF N   C7  SING N N 11 
A1ANF N   C8  SING N N 12 
A1ANF C8  C9  SING N N 13 
A1ANF C9  C10 SING N N 14 
A1ANF C10 C11 SING N N 15 
A1ANF C11 N   SING N N 16 
A1ANF C4  H3  SING N N 17 
A1ANF C7  H5  SING N N 18 
A1ANF C7  H4  SING N N 19 
A1ANF C8  H7  SING N N 20 
A1ANF C8  H6  SING N N 21 
A1ANF C10 H10 SING N N 22 
A1ANF C10 H11 SING N N 23 
A1ANF C1  H   SING N N 24 
A1ANF C11 H13 SING N N 25 
A1ANF C11 H12 SING N N 26 
A1ANF C2  H1  SING N N 27 
A1ANF C3  H2  SING N N 28 
A1ANF C9  H9  SING N N 29 
A1ANF C9  H8  SING N N 30 
# 
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 
A1ANF SMILES           ACDLabs              12.01 "O=C(CN1CCCC1)c1ccccc1Cl"                                                            
A1ANF InChI            InChI                1.06  "InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2" 
A1ANF InChIKey         InChI                1.06  BDGKBEOKGJRBPL-UHFFFAOYSA-N                                                          
A1ANF SMILES_CANONICAL CACTVS               3.385 "Clc1ccccc1C(=O)CN2CCCC2"                                                            
A1ANF SMILES           CACTVS               3.385 "Clc1ccccc1C(=O)CN2CCCC2"                                                            
A1ANF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)CN2CCCC2)Cl"                                                        
A1ANF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)CN2CCCC2)Cl"                                                        
# 
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 
A1ANF "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one" 
A1ANF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-chlorophenyl)-2-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 
A1ANF "Create component" 2024-04-15 RCSB 
A1ANF "Initial release"  2024-04-24 RCSB 
# 
