data_S4F
# 
_chem_comp.id                                    S4F 
_chem_comp.name                                  "3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-23 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        284.742 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S4F 
_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        5SPK 
_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.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 
S4F C18  C1  C  0 1 Y N N -42.578 -32.324 -5.278 3.240  2.203  -0.608 C18  S4F 1  
S4F C14  C2  C  0 1 N N N -43.620 -32.324 2.005  -5.360 0.334  0.776  C14  S4F 2  
S4F C13  C3  C  0 1 N N N -44.362 -31.801 0.773  -4.188 -0.440 0.228  C13  S4F 3  
S4F C12  C4  C  0 1 N N N -45.497 -32.753 0.376  -2.928 0.425  0.297  C12  S4F 4  
S4F C11  C5  C  0 1 N N N -44.458 -33.343 -1.831 -0.457 0.455  -0.077 C11  S4F 5  
S4F C10  C6  C  0 1 N N R -44.999 -33.926 -0.510 -1.739 -0.361 -0.260 C10  S4F 6  
S4F C02  C7  C  0 1 Y N N -41.962 -34.465 -5.742 4.040  0.445  0.648  C02  S4F 7  
S4F C03  C8  C  0 1 Y N N -42.652 -34.931 -4.652 2.858  -0.251 0.410  C03  S4F 8  
S4F C05  C9  C  0 1 Y N N -43.326 -33.996 -3.882 1.877  0.361  -0.365 C05  S4F 9  
S4F C07  C10 C  0 1 N N N -45.260 -35.276 -3.039 0.516  -0.520 -2.071 C07  S4F 10 
S4F C08  C11 C  0 1 N N N -45.869 -35.914 -1.781 -0.737 -1.365 -2.313 C08  S4F 11 
S4F C09  C12 C  0 1 N N N -46.121 -34.912 -0.699 -1.958 -0.632 -1.751 C09  S4F 12 
S4F N01  N1  N  0 1 N N N -41.279 -35.444 -6.541 5.048  -0.122 1.414  N01  S4F 13 
S4F N06  N2  N  0 1 N N N -44.055 -34.456 -2.713 0.681  -0.290 -0.630 N06  S4F 14 
S4F N17  N3  N  0 1 Y N N -43.266 -32.716 -4.215 2.107  1.577  -0.856 N17  S4F 15 
S4F N19  N4  N  0 1 Y N N -41.935 -33.180 -6.041 4.191  1.660  0.124  N19  S4F 16 
S4F O15  O1  O  0 1 N N N -43.375 -33.554 2.098  -5.202 1.461  1.180  O15  S4F 17 
S4F O16  O2  O  0 1 N N N -43.261 -31.543 2.927  -6.577 -0.230 0.815  O16  S4F 18 
S4F CL04 CL1 CL 0 0 N N N -42.638 -36.685 -4.306 2.613  -1.841 1.063  CL04 S4F 19 
S4F H181 H1  H  0 0 N N N -42.545 -31.273 -5.524 3.395  3.189  -1.022 H181 S4F 20 
S4F H131 H2  H  0 0 N N N -43.654 -31.715 -0.065 -4.042 -1.344 0.819  H131 S4F 21 
S4F H132 H3  H  0 0 N N N -44.784 -30.811 1.000  -4.386 -0.712 -0.809 H132 S4F 22 
S4F H122 H4  H  0 0 N N N -46.256 -32.185 -0.182 -3.075 1.329  -0.295 H122 S4F 23 
S4F H121 H5  H  0 0 N N N -45.948 -33.167 1.290  -2.731 0.697  1.333  H121 S4F 24 
S4F H111 H6  H  0 0 N N N -43.588 -32.702 -1.623 -0.556 1.407  -0.598 H111 S4F 25 
S4F H112 H7  H  0 0 N N N -45.243 -32.748 -2.321 -0.291 0.637  0.985  H112 S4F 26 
S4F H101 H8  H  0 0 N N N -44.171 -34.426 0.014  -1.647 -1.308 0.273  H101 S4F 27 
S4F H071 H9  H  0 0 N N N -46.014 -34.630 -3.512 1.389  -1.046 -2.457 H071 S4F 28 
S4F H072 H10 H  0 0 N N N -44.970 -36.074 -3.739 0.413  0.437  -2.582 H072 S4F 29 
S4F H082 H11 H  0 0 N N N -46.823 -36.389 -2.052 -0.868 -1.523 -3.384 H082 S4F 30 
S4F H081 H12 H  0 0 N N N -45.175 -36.678 -1.401 -0.629 -2.328 -1.813 H081 S4F 31 
S4F H091 H13 H  0 0 N N N -47.035 -34.353 -0.950 -2.846 -1.249 -1.883 H091 S4F 32 
S4F H092 H14 H  0 0 N N N -46.270 -35.453 0.247  -2.089 0.314  -2.277 H092 S4F 33 
S4F H012 H15 H  0 0 N N N -40.819 -34.990 -7.304 4.933  -1.009 1.788  H012 S4F 34 
S4F H011 H16 H  0 0 N N N -40.602 -35.919 -5.979 5.869  0.370  1.574  H011 S4F 35 
S4F H1   H17 H  0 1 N N N -42.824 -32.038 3.610  -7.298 0.306  1.175  H1   S4F 36 
# 
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 
S4F N01 C02  SING N N 1  
S4F N19 C02  DOUB Y N 2  
S4F N19 C18  SING Y N 3  
S4F C02 C03  SING Y N 4  
S4F C18 N17  DOUB Y N 5  
S4F C03 CL04 SING N N 6  
S4F C03 C05  DOUB Y N 7  
S4F N17 C05  SING Y N 8  
S4F C05 N06  SING N N 9  
S4F C07 N06  SING N N 10 
S4F C07 C08  SING N N 11 
S4F N06 C11  SING N N 12 
S4F C11 C10  SING N N 13 
S4F C08 C09  SING N N 14 
S4F C09 C10  SING N N 15 
S4F C10 C12  SING N N 16 
S4F C12 C13  SING N N 17 
S4F C13 C14  SING N N 18 
S4F C14 O15  DOUB N N 19 
S4F C14 O16  SING N N 20 
S4F C18 H181 SING N N 21 
S4F C13 H131 SING N N 22 
S4F C13 H132 SING N N 23 
S4F C12 H122 SING N N 24 
S4F C12 H121 SING N N 25 
S4F C11 H111 SING N N 26 
S4F C11 H112 SING N N 27 
S4F C10 H101 SING N N 28 
S4F C07 H071 SING N N 29 
S4F C07 H072 SING N N 30 
S4F C08 H082 SING N N 31 
S4F C08 H081 SING N N 32 
S4F C09 H091 SING N N 33 
S4F C09 H092 SING N N 34 
S4F N01 H012 SING N N 35 
S4F N01 H011 SING N N 36 
S4F O16 H1   SING N N 37 
# 
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 
S4F SMILES           ACDLabs              12.01 "O=C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl"                                                                                           
S4F InChI            InChI                1.06  "InChI=1S/C12H17ClN4O2/c13-10-11(14)15-7-16-12(10)17-5-1-2-8(6-17)3-4-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,14,15,16)/t8-/m1/s1" 
S4F InChIKey         InChI                1.06  JURSYTNKCJMCTM-MRVPVSSYSA-N                                                                                                 
S4F SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc(N2CCC[C@H](CCC(O)=O)C2)c1Cl"                                                                                       
S4F SMILES           CACTVS               3.385 "Nc1ncnc(N2CCC[CH](CCC(O)=O)C2)c1Cl"                                                                                        
S4F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c(c(n1)N2CCC[C@@H](C2)CCC(=O)O)Cl)N"                                                                                  
S4F SMILES           "OpenEye OEToolkits" 2.0.7 "c1nc(c(c(n1)N2CCCC(C2)CCC(=O)O)Cl)N"                                                                                       
# 
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 
S4F "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid"         
S4F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(3~{R})-1-(6-azanyl-5-chloranyl-pyrimidin-4-yl)piperidin-3-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
S4F "Create component" 2022-06-23 RCSB 
S4F "Initial release"  2022-07-13 RCSB 
# 
