data_S7F
# 
_chem_comp.id                                    S7F 
_chem_comp.name                                  "(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N4 O3 S" 
_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                        298.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S7F 
_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        5SPU 
_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 
S7F C18  C1  C 0 1 N N N -36.695 -21.424 21.202 -1.709 -0.551 0.032  C18  S7F 1  
S7F C15  C2  C 0 1 N N N -37.907 -22.299 23.181 -3.987 -1.534 0.068  C15  S7F 2  
S7F C14  C3  C 0 1 N N S -37.838 -21.099 22.171 -3.210 -0.245 0.004  C14  S7F 3  
S7F C13  C4  C 0 1 N N N -37.607 -19.816 22.832 -3.571 0.630  1.207  C13  S7F 4  
S7F C12  C5  C 0 1 N N N -37.511 -18.729 21.878 -2.806 1.953  1.125  C12  S7F 5  
S7F C11  C6  C 0 1 N N N -36.417 -18.997 20.839 -1.301 1.672  1.166  C11  S7F 6  
S7F C20  C7  C 0 1 Y N N -33.202 -19.493 19.252 2.143  -0.847 -0.627 C20  S7F 7  
S7F C01  C8  C 0 1 N N N -31.000 -18.291 19.643 3.829  -2.688 -0.367 C01  S7F 8  
S7F C02  C9  C 0 1 Y N N -31.903 -19.514 19.734 3.341  -1.289 -0.094 C02  S7F 9  
S7F C03  C10 C 0 1 Y N N -31.426 -20.671 20.310 4.090  -0.423 0.697  C03  S7F 10 
S7F C06  C11 C 0 1 Y N N -33.422 -21.752 19.956 2.526  1.255  0.443  C06  S7F 11 
S7F C07  C12 C 0 1 Y N N -33.959 -20.643 19.353 1.733  0.450  -0.350 C07  S7F 12 
S7F N04  N1  N 0 1 N N N -30.072 -20.718 20.818 5.295  -0.853 1.238  N04  S7F 13 
S7F N05  N2  N 0 1 Y N N -32.185 -21.736 20.407 3.664  0.808  0.938  N05  S7F 14 
S7F N10  N3  N 0 1 N N N -36.593 -20.352 20.133 -0.969 0.716  0.100  N10  S7F 15 
S7F N16  N4  N 0 1 N N N -39.049 -23.185 23.127 -5.335 -1.510 0.056  N16  S7F 16 
S7F O09  O1  O 0 1 N N N -35.900 -19.742 17.667 0.334  2.478  -1.036 O09  S7F 17 
S7F O17  O2  O 0 1 N N N -37.030 -22.493 23.952 -3.401 -2.594 0.130  O17  S7F 18 
S7F O19  O3  O 0 1 N N N -36.003 -21.975 18.154 -0.069 0.280  -2.157 O19  S7F 19 
S7F S08  S1  S 0 1 N N N -35.662 -20.687 18.759 0.216  1.062  -1.004 S08  S7F 20 
S7F H181 H1  H 0 0 N N N -36.889 -22.396 20.725 -1.476 -1.158 0.907  H181 S7F 21 
S7F H182 H2  H 0 0 N N N -35.748 -21.472 21.760 -1.430 -1.092 -0.873 H182 S7F 22 
S7F H141 H3  H 0 0 N N N -38.782 -21.064 21.608 -3.456 0.283  -0.917 H141 S7F 23 
S7F H132 H4  H 0 0 N N N -36.668 -19.873 23.402 -4.642 0.828  1.203  H132 S7F 24 
S7F H131 H5  H 0 0 N N N -38.442 -19.614 23.519 -3.301 0.111  2.126  H131 S7F 25 
S7F H121 H6  H 0 0 N N N -37.274 -17.799 22.416 -3.056 2.461  0.193  H121 S7F 26 
S7F H122 H7  H 0 0 N N N -38.476 -18.618 21.362 -3.082 2.585  1.969  H122 S7F 27 
S7F H112 H8  H 0 0 N N N -35.440 -18.987 21.345 -0.751 2.600  1.008  H112 S7F 28 
S7F H111 H9  H 0 0 N N N -36.446 -18.199 20.083 -1.034 1.249  2.134  H111 S7F 29 
S7F H201 H10 H 0 0 N N N -33.612 -18.598 18.808 1.543  -1.496 -1.248 H201 S7F 30 
S7F H011 H11 H 0 0 N N N -31.122 -17.676 20.547 4.442  -2.690 -1.268 H011 S7F 31 
S7F H012 H12 H 0 0 N N N -29.952 -18.615 19.558 4.424  -3.037 0.477  H012 S7F 32 
S7F H013 H13 H 0 0 N N N -31.273 -17.699 18.757 2.974  -3.350 -0.507 H013 S7F 33 
S7F H061 H14 H 0 0 N N N -34.019 -22.646 20.062 2.210  2.265  0.661  H061 S7F 34 
S7F H042 H15 H 0 0 N N N -29.890 -21.624 21.201 5.611  -1.754 1.064  H042 S7F 35 
S7F H041 H16 H 0 0 N N N -29.430 -20.536 20.073 5.821  -0.253 1.790  H041 S7F 36 
S7F H161 H17 H 0 0 N N N -39.103 -23.970 23.744 -5.835 -2.340 0.098  H161 S7F 37 
S7F H162 H18 H 0 0 N N N -39.785 -23.013 22.472 -5.804 -0.662 0.007  H162 S7F 38 
# 
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 
S7F O09 S08  DOUB N N 1  
S7F O19 S08  DOUB N N 2  
S7F S08 C07  SING N N 3  
S7F S08 N10  SING N N 4  
S7F C20 C07  DOUB Y N 5  
S7F C20 C02  SING Y N 6  
S7F C07 C06  SING Y N 7  
S7F C01 C02  SING N N 8  
S7F C02 C03  DOUB Y N 9  
S7F C06 N05  DOUB Y N 10 
S7F N10 C11  SING N N 11 
S7F N10 C18  SING N N 12 
S7F C03 N05  SING Y N 13 
S7F C03 N04  SING N N 14 
S7F C11 C12  SING N N 15 
S7F C18 C14  SING N N 16 
S7F C12 C13  SING N N 17 
S7F C14 C13  SING N N 18 
S7F C14 C15  SING N N 19 
S7F N16 C15  SING N N 20 
S7F C15 O17  DOUB N N 21 
S7F C18 H181 SING N N 22 
S7F C18 H182 SING N N 23 
S7F C14 H141 SING N N 24 
S7F C13 H132 SING N N 25 
S7F C13 H131 SING N N 26 
S7F C12 H121 SING N N 27 
S7F C12 H122 SING N N 28 
S7F C11 H112 SING N N 29 
S7F C11 H111 SING N N 30 
S7F C20 H201 SING N N 31 
S7F C01 H011 SING N N 32 
S7F C01 H012 SING N N 33 
S7F C01 H013 SING N N 34 
S7F C06 H061 SING N N 35 
S7F N04 H042 SING N N 36 
S7F N04 H041 SING N N 37 
S7F N16 H161 SING N N 38 
S7F N16 H162 SING N N 39 
# 
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 
S7F SMILES           ACDLabs              12.01 "O=S(=O)(c1cc(C)c(N)nc1)N1CCCC(C1)C(N)=O"                                                                                          
S7F InChI            InChI                1.06  "InChI=1S/C12H18N4O3S/c1-8-5-10(6-15-11(8)13)20(18,19)16-4-2-3-9(7-16)12(14)17/h5-6,9H,2-4,7H2,1H3,(H2,13,15)(H2,14,17)/t9-/m0/s1" 
S7F InChIKey         InChI                1.06  YMLLLXRQGHPOSV-VIFPVBQESA-N                                                                                                        
S7F SMILES_CANONICAL CACTVS               3.385 "Cc1cc(cnc1N)[S](=O)(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                     
S7F SMILES           CACTVS               3.385 "Cc1cc(cnc1N)[S](=O)(=O)N2CCC[CH](C2)C(N)=O"                                                                                       
S7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N)S(=O)(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                       
S7F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N)S(=O)(=O)N2CCCC(C2)C(=O)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 
S7F "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide"       
S7F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-1-(6-azanyl-5-methyl-pyridin-3-yl)sulfonylpiperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
S7F "Create component" 2022-06-23 RCSB 
S7F "Initial release"  2022-07-13 RCSB 
# 
