data_S5F
# 
_chem_comp.id                                    S5F 
_chem_comp.name                                  "6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 Cl N6 O" 
_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                        320.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S5F 
_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        5SPO 
_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 
S5F C18  C1  C  0 1 Y N N -21.873 5.333 20.812 -1.614 -2.638 -0.668 C18  S5F 1  
S5F C20  C2  C  0 1 N N N -20.296 5.083 13.136 3.405  1.408  -0.826 C20  S5F 2  
S5F C10  C3  C  0 1 N N N -24.681 8.929 17.647 -2.646 2.778  1.475  C10  S5F 3  
S5F C11  C4  C  0 1 N N N -26.091 8.529 18.071 -3.175 3.759  0.412  C11  S5F 4  
S5F C15  C5  C  0 1 Y N N -21.014 6.923 19.620 -3.740 -2.476 -0.293 C15  S5F 5  
S5F C13  C6  C  0 1 N N N -23.457 6.364 19.183 -2.566 -0.305 -0.821 C13  S5F 6  
S5F C12  C7  C  0 1 N N N -26.017 7.326 17.146 -3.231 2.564  -0.558 C12  S5F 7  
S5F C02  C8  C  0 1 N N N -21.370 7.166 12.103 3.319  -0.656 0.296  C02  S5F 8  
S5F C03  C9  C  0 1 N N N -22.251 7.291 13.312 1.999  -0.458 0.539  C03  S5F 9  
S5F C04  C10 C  0 1 N N N -22.146 6.302 14.417 1.388  0.721  0.072  C04  S5F 10 
S5F C06  C11 C  0 1 N N N -23.155 5.636 16.889 -0.861 0.042  1.029  C06  S5F 11 
S5F C07  C12 C  0 1 N N S -23.234 6.714 17.705 -2.278 0.398  0.507  C07  S5F 12 
S5F C08  C13 C  0 1 N N N -24.501 7.535 17.049 -2.158 1.920  0.313  C08  S5F 13 
S5F C09  C14 C  0 1 N N N -24.117 7.644 15.760 -0.707 2.135  -0.128 C09  S5F 14 
S5F N05  N1  N  0 1 N N N -23.038 6.480 15.568 0.051  0.948  0.305  N05  S5F 15 
S5F N14  N2  N  0 1 Y N N -22.158 6.215 19.849 -2.638 -1.752 -0.602 N14  S5F 16 
S5F N16  N3  N  0 1 Y N N -20.073 6.473 20.422 -3.367 -3.722 -0.180 N16  S5F 17 
S5F N17  N4  N  0 1 Y N N -20.603 5.482 21.170 -2.106 -3.818 -0.408 N17  S5F 18 
S5F N19  N5  N  0 1 N N N -21.177 5.208 14.345 2.110  1.615  -0.595 N19  S5F 19 
S5F N21  N6  N  0 1 N N N -20.404 6.066 12.029 4.018  0.291  -0.393 N21  S5F 20 
S5F O22  O1  O  0 1 N N N -19.496 4.179 13.064 4.044  2.242  -1.445 O22  S5F 21 
S5F CL01 CL1 CL 0 0 N N N -21.499 8.346 10.774 4.109  -2.096 0.856  CL01 S5F 22 
S5F H181 H1  H  0 0 N N N -22.563 4.616 21.231 -0.584 -2.409 -0.898 H181 S5F 23 
S5F H101 H2  H  0 0 N N N -24.003 9.155 18.483 -1.840 3.187  2.086  H101 S5F 24 
S5F H102 H3  H  0 0 N N N -24.643 9.747 16.912 -3.431 2.309  2.068  H102 S5F 25 
S5F H111 H4  H  0 0 N N N -26.867 9.259 17.799 -4.154 4.174  0.651  H111 S5F 26 
S5F H112 H5  H  0 0 N N N -26.185 8.273 19.137 -2.451 4.522  0.125  H112 S5F 27 
S5F H151 H6  H  0 0 N N N -20.900 7.720 18.900 -4.741 -2.093 -0.160 H151 S5F 28 
S5F H132 H7  H  0 0 N N N -24.028 7.169 19.669 -3.516 0.050  -1.220 H132 S5F 29 
S5F H131 H8  H  0 0 N N N -24.018 5.420 19.256 -1.768 -0.083 -1.530 H131 S5F 30 
S5F H122 H9  H  0 0 N N N -26.554 7.452 16.194 -4.183 2.034  -0.544 H122 S5F 31 
S5F H121 H10 H  0 0 N N N -26.315 6.376 17.613 -2.894 2.803  -1.567 H121 S5F 32 
S5F H031 H11 H  0 0 N N N -22.962 8.101 13.379 1.425  -1.194 1.082  H031 S5F 33 
S5F H062 H12 H  0 0 N N N -24.057 5.007 16.919 -0.797 0.220  2.103  H062 S5F 34 
S5F H061 H13 H  0 0 N N N -22.268 5.015 17.082 -0.623 -0.997 0.803  H061 S5F 35 
S5F H071 H14 H  0 0 N N N -22.343 7.353 17.620 -3.040 0.156  1.249  H071 S5F 36 
S5F H091 H15 H  0 0 N N N -23.665 8.629 15.570 -0.658 2.234  -1.212 H091 S5F 37 
S5F H092 H16 H  0 0 N N N -24.973 7.497 15.085 -0.303 3.029  0.347  H092 S5F 38 
S5F H211 H17 H  0 0 N N N -19.813 5.977 11.227 4.963  0.159  -0.572 H211 S5F 39 
# 
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 
S5F CL01 C02  SING N N 1  
S5F N21  C02  SING N N 2  
S5F N21  C20  SING N N 3  
S5F C02  C03  DOUB N N 4  
S5F O22  C20  DOUB N N 5  
S5F C20  N19  SING N N 6  
S5F C03  C04  SING N N 7  
S5F N19  C04  DOUB N N 8  
S5F C04  N05  SING N N 9  
S5F N05  C09  SING N N 10 
S5F N05  C06  SING N N 11 
S5F C09  C08  SING N N 12 
S5F C06  C07  SING N N 13 
S5F C08  C12  SING N N 14 
S5F C08  C10  SING N N 15 
S5F C08  C07  SING N N 16 
S5F C12  C11  SING N N 17 
S5F C10  C11  SING N N 18 
S5F C07  C13  SING N N 19 
S5F C13  N14  SING N N 20 
S5F C15  N14  SING Y N 21 
S5F C15  N16  DOUB Y N 22 
S5F N14  C18  SING Y N 23 
S5F N16  N17  SING Y N 24 
S5F C18  N17  DOUB Y N 25 
S5F C18  H181 SING N N 26 
S5F C10  H101 SING N N 27 
S5F C10  H102 SING N N 28 
S5F C11  H111 SING N N 29 
S5F C11  H112 SING N N 30 
S5F C15  H151 SING N N 31 
S5F C13  H132 SING N N 32 
S5F C13  H131 SING N N 33 
S5F C12  H122 SING N N 34 
S5F C12  H121 SING N N 35 
S5F C03  H031 SING N N 36 
S5F C06  H062 SING N N 37 
S5F C06  H061 SING N N 38 
S5F C07  H071 SING N N 39 
S5F C09  H091 SING N N 40 
S5F C09  H092 SING N N 41 
S5F N21  H211 SING N N 42 
# 
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 
S5F SMILES           ACDLabs              12.01 "ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1"                                                                                            
S5F InChI            InChI                1.06  "InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1" 
S5F InChIKey         InChI                1.06  OWOXMTWYTINFNT-JTQLQIEISA-N                                                                                                             
S5F SMILES_CANONICAL CACTVS               3.385 "ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc3)C4(CCC4)C2"                                                                                        
S5F SMILES           CACTVS               3.385 "ClC1=CC(=NC(=O)N1)N2C[CH](Cn3cnnc3)C4(CCC4)C2"                                                                                         
S5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl"                                                                                          
S5F SMILES           "OpenEye OEToolkits" 2.0.7 "c1nncn1CC2CN(CC23CCC3)C4=NC(=O)NC(=C4)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 
S5F "SYSTEMATIC NAME" ACDLabs              12.01 "6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one"     
S5F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-chloranyl-4-[(8~{S})-8-(1,2,4-triazol-4-ylmethyl)-6-azaspiro[3.4]octan-6-yl]-1~{H}-pyrimidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
S5F "Create component" 2022-06-23 RCSB 
S5F "Initial release"  2022-07-13 RCSB 
# 
