data_A1AN8
# 
_chem_comp.id                                    A1AN8 
_chem_comp.name                                  "(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        305.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AN8 
_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        9BFH 
_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 
A1AN8 C02  C1  C  0 1 N N R N N N 139.142 144.266 125.264 -6.740 0.468  -0.484 C02  A1AN8 1  
A1AN8 C03  C2  C  0 1 N N N N N N 138.061 144.460 124.649 -6.245 -0.887 -1.040 C03  A1AN8 2  
A1AN8 C04  C3  C  0 1 N N N N N N 136.949 143.804 125.493 -4.705 -0.718 -1.046 C04  A1AN8 3  
A1AN8 C06  C4  C  0 1 N N N N N N 137.010 142.723 127.460 -3.136 0.726  0.129  C06  A1AN8 4  
A1AN8 C07  C5  C  0 1 N N S N N N 137.605 142.518 128.864 -2.025 -0.321 0.216  C07  A1AN8 5  
A1AN8 C09  C6  C  0 1 N N N N N N 136.562 142.197 129.945 -0.663 0.373  0.151  C09  A1AN8 6  
A1AN8 C11  C7  C  0 1 Y N N N N N 137.183 140.875 131.786 1.652  -0.158 0.055  C11  A1AN8 7  
A1AN8 C12  C8  C  0 1 Y N N N N N 138.508 141.077 132.141 2.706  -1.059 0.018  C12  A1AN8 8  
A1AN8 C13  C9  C  0 1 Y N N N N N 138.878 141.045 133.478 4.008  -0.596 -0.049 C13  A1AN8 9  
A1AN8 C15  C10 C  0 1 Y N N N N N 137.925 140.810 134.456 4.258  0.765  -0.078 C15  A1AN8 10 
A1AN8 C17  C11 C  0 1 Y N N N N N 136.601 140.606 134.100 3.207  1.664  -0.041 C17  A1AN8 11 
A1AN8 C18  C12 C  0 1 Y N N N N N 136.229 140.639 132.764 1.906  1.206  0.026  C18  A1AN8 12 
A1AN8 C19  C13 C  0 1 N N N N N N 138.816 143.331 126.550 -5.539 1.049  0.285  C19  A1AN8 13 
A1AN8 N01  N1  N  0 1 N N N N N N 139.698 145.537 125.711 -7.876 0.262  0.423  N01  A1AN8 14 
A1AN8 N05  N2  N  0 1 N N N N N N 137.594 143.579 126.839 -4.444 0.060  0.192  N05  A1AN8 15 
A1AN8 O08  O1  O  0 1 N N N N N N 138.502 141.445 128.804 -2.138 -1.033 1.450  O08  A1AN8 16 
A1AN8 O10  O2  O  0 1 N N N N N N 136.806 140.905 130.431 0.372  -0.611 0.115  O10  A1AN8 17 
A1AN8 CL14 CL1 CL 0 0 N N N N N N 140.583 141.305 133.938 5.328  -1.722 -0.095 CL14 A1AN8 18 
A1AN8 CL16 CL2 CL 0 0 N N N N N N 138.407 140.769 136.176 5.892  1.345  -0.161 CL16 A1AN8 19 
A1AN8 H021 H1  H  0 0 N N N N N N 139.887 143.736 124.653 -7.023 1.132  -1.301 H021 A1AN8 20 
A1AN8 H032 H2  H  0 0 N N N N N N 137.872 145.539 124.545 -6.541 -1.705 -0.383 H032 A1AN8 21 
A1AN8 H031 H3  H  0 0 N N N N N N 138.103 143.997 123.652 -6.619 -1.049 -2.051 H031 A1AN8 22 
A1AN8 H042 H4  H  0 0 N N N N N N 136.081 144.473 125.583 -4.211 -1.689 -1.002 H042 A1AN8 23 
A1AN8 H041 H5  H  0 0 N N N N N N 136.632 142.850 125.047 -4.383 -0.161 -1.926 H041 A1AN8 24 
A1AN8 H061 H6  H  0 0 N N N N N N 135.955 143.016 127.561 -3.044 1.424  0.961  H061 A1AN8 25 
A1AN8 H062 H7  H  0 0 N N N N N N 137.076 141.775 126.905 -3.050 1.270  -0.812 H062 A1AN8 26 
A1AN8 H071 H8  H  0 0 N N N N N N 138.132 143.439 129.154 -2.117 -1.019 -0.616 H071 A1AN8 27 
A1AN8 H092 H9  H  0 0 N N N N N N 136.644 142.924 130.767 -0.612 0.988  -0.748 H092 A1AN8 28 
A1AN8 H091 H10 H  0 0 N N N N N N 135.552 142.246 129.512 -0.534 1.004  1.030  H091 A1AN8 29 
A1AN8 H121 H11 H  0 0 N N N N N N 139.251 141.259 131.378 2.511  -2.121 0.041  H121 A1AN8 30 
A1AN8 H171 H12 H  0 0 N N N N N N 135.859 140.421 134.863 3.404  2.726  -0.064 H171 A1AN8 31 
A1AN8 H181 H13 H  0 0 N N N N N N 135.197 140.481 132.486 1.086  1.908  0.055  H181 A1AN8 32 
A1AN8 H192 H14 H  0 0 N N N N N N 138.946 142.268 126.298 -5.229 1.991  -0.167 H192 A1AN8 33 
A1AN8 H191 H15 H  0 0 N N N N N N 139.473 143.591 127.393 -5.809 1.207  1.329  H191 A1AN8 34 
A1AN8 H1   H16 H  0 1 N N N N N N 140.556 145.373 126.198 -8.669 -0.119 -0.071 H1   A1AN8 35 
A1AN8 H012 H17 H  0 0 N N N N N N 139.871 146.122 124.919 -7.617 -0.327 1.200  H012 A1AN8 36 
A1AN8 H081 H20 H  0 0 N N N N N N 138.882 141.301 129.663 -2.064 -0.474 2.236  H081 A1AN8 37 
# 
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 
A1AN8 C03 C02  SING N N 1  
A1AN8 C03 C04  SING N N 2  
A1AN8 C02 N01  SING N N 3  
A1AN8 C02 C19  SING N N 4  
A1AN8 C04 N05  SING N N 5  
A1AN8 C19 N05  SING N N 6  
A1AN8 N05 C06  SING N N 7  
A1AN8 C06 C07  SING N N 8  
A1AN8 O08 C07  SING N N 9  
A1AN8 C07 C09  SING N N 10 
A1AN8 C09 O10  SING N N 11 
A1AN8 O10 C11  SING N N 12 
A1AN8 C11 C12  DOUB Y N 13 
A1AN8 C11 C18  SING Y N 14 
A1AN8 C12 C13  SING Y N 15 
A1AN8 C18 C17  DOUB Y N 16 
A1AN8 C13 CL14 SING N N 17 
A1AN8 C13 C15  DOUB Y N 18 
A1AN8 C17 C15  SING Y N 19 
A1AN8 C15 CL16 SING N N 20 
A1AN8 C02 H021 SING N N 21 
A1AN8 C03 H032 SING N N 22 
A1AN8 C03 H031 SING N N 23 
A1AN8 C04 H042 SING N N 24 
A1AN8 C04 H041 SING N N 25 
A1AN8 C06 H061 SING N N 26 
A1AN8 C06 H062 SING N N 27 
A1AN8 C07 H071 SING N N 28 
A1AN8 C09 H092 SING N N 29 
A1AN8 C09 H091 SING N N 30 
A1AN8 C12 H121 SING N N 31 
A1AN8 C17 H171 SING N N 32 
A1AN8 C18 H181 SING N N 33 
A1AN8 C19 H192 SING N N 34 
A1AN8 C19 H191 SING N N 35 
A1AN8 N01 H1   SING N N 36 
A1AN8 N01 H012 SING N N 37 
A1AN8 O08 H081 SING N N 38 
# 
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 
A1AN8 SMILES           ACDLabs              12.01 "NC1CCN(CC(O)COc2ccc(Cl)c(Cl)c2)C1"                                                                                        
A1AN8 InChI            InChI                1.06  "InChI=1S/C13H18Cl2N2O2/c14-12-2-1-11(5-13(12)15)19-8-10(18)7-17-4-3-9(16)6-17/h1-2,5,9-10,18H,3-4,6-8,16H2/t9-,10+/m1/s1" 
A1AN8 InChIKey         InChI                1.06  IIYBAUNDLOGDON-ZJUUUORDSA-N                                                                                                
A1AN8 SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CCN(C1)C[C@H](O)COc2ccc(Cl)c(Cl)c2"                                                                               
A1AN8 SMILES           CACTVS               3.385 "N[CH]1CCN(C1)C[CH](O)COc2ccc(Cl)c(Cl)c2"                                                                                  
A1AN8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OC[C@H](CN2CC[C@H](C2)N)O)Cl)Cl"                                                                                
A1AN8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1OCC(CN2CCC(C2)N)O)Cl)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 
A1AN8 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol"              
A1AN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-[(3~{R})-3-azanylpyrrolidin-1-yl]-3-[3,4-bis(chloranyl)phenoxy]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AN8 "Create component" 2024-04-18 RCSB 
A1AN8 "Initial release"  2024-05-08 RCSB 
# 
